SMILES,BertzCT,Chi0,HallKierAlpha,Ipc,Kappa3,LabuteASA,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,MolLogP
C1(=NCCS1)NC2CCCCC2	C1CCC(NC2=NCCS2)CC1	0	[]
C1(=C(C2C(CN=[N+]=[N-])=CC=CC(S1)=2)Cl)C(=O)OCC	CCOC(=O)c1sc2cccc(CN=[N+]=[N-])c2c1Cl	9	[0, 1, 2, 3, 8, 9, 10, 11, 12]
C(=C/N(C)C)(/C1C=CC(O)=CC=1)C=O	CN(C)/C=C(C=O)/c1ccc(O)cc1	6	[5, 6, 7, 8, 10, 11]
N(C1=C(C=O)C=CC=N1)C(C(C)(C)C)=O	O=Cc1cccnc1NC(=O)C(C)(C)C	6	[1, 2, 5, 6, 7, 8]
B(C1C=CC(C#CCCC)=CC=1)(O)O	CCCC#Cc1ccc(B(O)O)cc1	6	[1, 2, 3, 4, 10, 11]
C1(=C(SC(=N1)SC)C(=O)OCC)N=[N+]=[N-]	CCOC(=O)c1sc(SC)nc1N=[N+]=[N-]	5	[0, 1, 2, 3, 4]
C1(C(=C(F)C(=CC=1)C2OCC(CO2)CCCCCCCCC)F)B(O)O	CCCCCCCCCC1COC(c2ccc(B(O)O)c(F)c2F)OC1	6	[0, 1, 2, 4, 5, 6]
C1(=C(SC(=C1N)C#N)SC)[N+]2C=CC=CC=2	CSc1sc(C#N)c(N)c1[n+]1ccccc1	11	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15]
C1(SC2C=CC=CC(C1=O)=2)=O	O=C1Sc2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
C12=C(C3C=CC=CC(S1)=3)C=C(S2)C	Cc1sc2sc3ccccc3c2c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(C(=NN(C=1C)C2C=CC=CC=2)C3=CC=CC=C3)CCO	Cc1n(c2ccccc2)nc(c2ccccc2)[n+]1CCO	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C12N=C(N=C(C=1C(N)=NN2)C)C3=CC=CC=C3	Cc1nc(c2ccccc2)nc2[nH]nc(N)c12	15	[0, 1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16]
C1(NC(C)(C)CO1)=S	CC1(C)COC(=S)N1	0	[]
C1(C(=C(N)NC=1SC)C(=O)N)C(=O)N	CSc1[nH]c(N)c(C(=O)N)c1C(=O)N	5	[0, 1, 2, 4, 5]
[N+](=C/C1SC=CC=1)(/[O-])C2C=CC=CC=2	[O-]/[N+](=C/c1sccc1)c1ccccc1	11	[2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(C2=C(C(Cl)=CC=C2)SC=1)CN(CCCl)CC	CCN(CCCl)Cc1csc2c(Cl)cccc12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
C12C(=O)CSCC1=CC=NC=2	O=C1CSCc2ccncc12	6	[0, 6, 7, 8, 9, 10]
[N+]1(CC#N)C=CC=CC=1	N#CC[n+]1ccccc1	6	[0, 4, 5, 6, 7, 8]
C1(=C(SC(=C1C)C(=O)OCC)SC)C(=O)C	CCOC(=O)c1sc(SC)c(C(=O)C)c1C	5	[0, 1, 2, 3, 4]
C1(=C(C=CS1)SC)\C(=N/O)C	CSc1ccsc1/C(=N\O)C	5	[0, 1, 2, 3, 4]
C1(SC2C=CC(=CC(C=1C)=2)OC)C(=O)O	COc1ccc2sc(C(=O)O)c(C)c2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(SC(=C1C)C(=O)OCC)S)C(=O)C	CCOC(=O)c1sc(S)c(C(=O)C)c1C	5	[0, 1, 2, 3, 4]
C1(/C=C(/C(=O)O)S)SC2C=CC=CC(C=1)=2	OC(=O)/C(=C/c1sc2ccccc2c1)S	9	[0, 7, 8, 9, 10, 11, 12, 13, 14]
S(OC1C2SC=C(C=2C=CC=1)C)(=O)(=O)C	Cc1csc2c(OS(=O)(=O)C)cccc12	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(=C(N=C(S1)NN)C)C(=O)OCC	CCOC(=O)c1sc(NN)nc1C	5	[0, 1, 2, 3, 4]
C1(SC2N=CC=CC(C=1N)=2)C(=O)OCC	CCOC(=O)c1sc2ncccc2c1N	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(NC2=C1C=CC=C2)C)C(CN(C)C)=O	CN(C)CC(=O)c1c(C)[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(C(C)=NN=C1N)=O)N	Cc1nnc(N)n(N)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(SC(=C1)C(=O)OCC)SC)C#N	CCOC(=O)c1sc(SC)c(C#N)c1	5	[0, 1, 2, 3, 4]
N1(\C(SCC1=O)=N/NC2=CC=CC=C2)N	NN\1C(=O)CSC1=N/Nc1ccccc1	6	[8, 9, 10, 11, 12, 13]
N1=NC2C=CC=C(C(S1)=2)C(=O)C	CC(=O)c1cccc2nnsc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
[N+]1(CC(=S)SC)C=CC=CC=1	CSC(=S)C[n+]1ccccc1	6	[0, 6, 7, 8, 9, 10]
C1(C2C=CC(=CC=2)F)C=CC(=CC=1)O	Oc1ccc(c2ccc(F)cc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12]
C1(=NC2C=CC=CC(NC1=O)=2)C(NC(=O)N)=O	NC(=O)NC(=O)c1nc2ccccc2[nH]c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)O)NNCCC1	OC(=O)C1CCCNN1	0	[]
C1(C2(CCC(C1)(CC2)O)CCCC)=O	CCCCC12C(=O)CC(O)(CC1)CC2	0	[]
C1(C=CSC=1)SCC2=CC=C(C=C2)Br	Brc1ccc(CSc2cscc2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C1(C2SC3C=CC=CC(C=2)=3)SC4C=CC=CC(C=1)=4	c1ccc2cc(c3sc4ccccc4c3)sc2c1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C(C1=C(C(=O)O)C=CC=C1)(C2SC=CC=2)=O	OC(=O)c1ccccc1C(=O)c1sccc1	11	[1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(=C(SC=C1)Cl)/C=N/O	O/N=C/c1ccsc1Cl	5	[0, 1, 2, 3, 4]
C1(=C(C2C=CC=CC(S1)=2)Cl)CBr	Clc1c(CBr)sc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C2=C(C=CC(=C2)Cl)SC=1)/C=N/NC(=S)N	NC(=S)N/N=C/c1csc2ccc(Cl)cc12	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
N1C(=C(C(=O)C)SC=1SC)N	CSc1sc(C(=O)C)c(N)n1	5	[0, 1, 2, 6, 7]
N1(NC(C=CC1=O)=O)CCC(=O)C	CC(=O)CCn1[nH]c(=O)ccc1=O	6	[0, 1, 2, 3, 4, 5]
C(NC1CC1)(C(Cl)Cl)=O	ClC(Cl)C(=O)NC1CC1	0	[]
C12C(=CSC=1C=CC3=C2C=CC=C3)CO	OCc1csc2c1c1ccccc1cc2	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C12C(=NSN=1)C(Br)=CC=C2Br	Brc1ccc(Br)c2nsnc12	9	[0, 1, 2, 3, 4, 5, 7, 8, 9]
C1(C(CC(CC1=O)(C)C)=O)=C2SCCS2	CC1(C)CC(=O)C(=C2SCCS2)C(=O)C1	0	[]
N1N=C(C)C(C=1S)N	CC1=NN=C(S)C1N	0	[]
C(=N)(SCC1=C(C(=O)OC)C=CC=C1)N	COC(=O)c1ccccc1CSC(=N)N	6	[4, 5, 10, 11, 12, 13]
C(=C1NCCN1)(C(=O)OC)C#N	COC(=O)C(=C1NCCN1)C#N	0	[]
S(C1C=C([N+]([O-])=O)C=CC=1Cl)(=O)(=O)Cl	[O-][N+](=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1	6	[1, 2, 3, 7, 8, 9]
N(=N/C1=CC=C(C=C1)N)\C2=C(C=C(C=C2)N(C)C)C	CN(C)c1ccc(/N=N\c2ccc(N)cc2)c(C)c1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
[N+](C1=CC2C(=NSC(C=C1)=2)C)([O-])=O	Cc1nsc2ccc([N+](=O)[O-])cc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C3C4CC(C5C4C(C15)C3O)2	OC1C2C3CC4C2C2C1C3C42	0	[]
C1(=C(SC=C1)/C=N/NC(=O)N)C2=CC=CC=C2	NC(=O)N/N=C/c1sccc1c1ccccc1	11	[0, 1, 2, 3, 4, 11, 12, 13, 14, 15, 16]
C1(NCCO1)C2C=CC(=CC=2)O	Oc1ccc(C2NCCO2)cc1	6	[5, 6, 7, 8, 9, 10]
C(=C(N1CCOCC1)C2=CC=C(O)C=C2)(C#N)C#N	Oc1ccc(C(=C(C#N)C#N)N2CCOCC2)cc1	6	[8, 9, 10, 11, 13, 14]
N1(C(C(=NN=C1SC)C)=O)N	CSc1nnc(C)c(=O)n1N	6	[0, 1, 2, 3, 4, 5]
C1(=C(N(CC2C=CC=CC=2)C=N1)N)C(=O)N	NC(=O)c1ncn(Cc2ccccc2)c1N	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
[N+](=C/C1=CC=NC=C1)(/[O-])C2C=CC=CC=2	[O-]/[N+](=C/c1ccncc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C(NC1N=CC=CC=1)(NC2=C(C=C(C=C2)Cl)Cl)=S	Clc1ccc(NC(=S)Nc2ccccn2)c(Cl)c1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
N1(C(=NN=C1)S)N	Nn1cnnc1S	5	[0, 1, 2, 3, 4]
[N+]1(CC2C=CC(F)=CC=2)=CC=CC=C1	Fc1ccc(C[n+]2ccccc2)cc1	12	[0, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13]
C1(C2=C(C=CC(=C2)I)SC=1)CN(CCO)CC	CCN(CCO)Cc1csc2ccc(I)cc12	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
C1(C2=C(C=CC(=C2)Cl)SC=1)CN3CCCC3	Clc1ccc2scc(CN3CCCC3)c2c1	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
C1(C2=C(C=CC(=C2)F)SC=1)CN(CCCl)CCC	CCCN(CCCl)Cc1csc2ccc(F)cc12	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
C1(=C(SC(=N1)SC)N)C(=O)OCC	CCOC(=O)c1nc(SC)sc1N	5	[0, 1, 2, 3, 4]
C12(C(NC(N1)=O)(NC(N2)=O)C)C	O=C1NC2(C)NC(=O)NC2(C)N1	0	[]
N#CC1C(=C(Cl)C=CC=1)Cl	Clc1cccc(C#N)c1Cl	6	[2, 3, 4, 6, 7, 8]
C1C(C(CCl)=CC(C=1OC)=O)=O	COC1=CC(=O)C(CCl)=CC1=O	0	[]
C1(C(N(C2C=CC=CC=2)N(C=1C)C)=O)C(=O)C	Cn1c(C)c(C(=O)C)c(=O)n1c1ccccc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
S(C[N+]([O-])=O)(=O)(=O)C1C=CC=CC=1	[O-][N+](=O)CS(=O)(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
C1(SC=CC=1)C(CN)C	CC(CN)c1sccc1	5	[0, 1, 2, 3, 4]
[N+](=C/C1C=C2OCOC(=CC=1)2)(/[O-])C3C=CC=CC=3	[O-]/[N+](=C/c1cc2OCOc2cc1)c1ccccc1	12	[2, 3, 4, 8, 9, 10, 12, 13, 14, 15, 16, 17]
C1(=C(N=C(S1)SC)N)C(=O)OCC	CCOC(=O)c1sc(SC)nc1N	5	[0, 1, 2, 3, 4]
[N+](C1C(=C(C(=O)O)C=CC=1)Br)([O-])=O	[O-][N+](=O)c1cccc(C(=O)O)c1Br	6	[1, 2, 3, 7, 8, 9]
N1(C(=CN=C1)Cl)C	Cn1cncc1Cl	5	[0, 1, 2, 3, 4]
[N+](C1=CC(C(C(Br)Br)=O)=C(C=C1)Cl)([O-])=O	[O-][N+](=O)c1ccc(Cl)c(C(=O)C(Br)Br)c1	6	[1, 2, 3, 9, 10, 11]
C1(=C(SC=C1C)N)C#N	Cc1csc(N)c1C#N	5	[0, 1, 2, 3, 4]
C1(C(=O)O)(C(Br)CCCC1)Br	OC(=O)C1(Br)C(Br)CCCC1	0	[]
N1(C(=C(C=O)N=C1)Cl)CC2=CC=CC=C2	Clc1n(Cc2ccccc2)cnc1C=O	11	[0, 1, 2, 5, 6, 9, 10, 11, 12, 13, 14]
S(SC1C(CO)=CC=CC=1)C2=C(CO)C=CC=C2	OCc1ccccc1SSc1ccccc1CO	12	[2, 3, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17]
N1(C(NN=C1)=O)C2=CC=CC=C2	O=c1[nH]ncn1c1ccccc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(=C(C=O)C=CC=N1)N	Nc1ncccc1C=O	6	[0, 1, 4, 5, 6, 7]
C12SC(NC=O)=CC=1C=NC(=N2)C	Cc1ncc2cc(NC=O)sc2n1	9	[0, 1, 2, 6, 7, 8, 9, 10, 11]
C1(=C(NC(=C1)C)C)C=O	Cc1[nH]c(C)c(C=O)c1	5	[0, 1, 2, 3, 4]
[N+]1(C=C(C(=O)N)C=CC=1)[O-]	NC(=O)c1ccc[n+]([O-])c1	6	[0, 1, 2, 6, 7, 8]
C1(C(N(C2=CC=CC=C2)N(C=1C)C)=O)/C(=C/C=O)Cl	Cn1c(C)c(/C(=C/C=O)Cl)c(=O)n1c1ccccc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C(OC1C=CC(C=O)=CC=1)(=S)N(C)C	CN(C)C(=S)Oc1ccc(C=O)cc1	6	[2, 3, 4, 5, 8, 9]
C1(=C(SC(=C1)C(=O)OCC)SC)C=O	CCOC(=O)c1sc(SC)c(C=O)c1	5	[0, 1, 2, 3, 4]
C1(=C(C(F)=C(C=C1)CCCCC)F)B(O)O	CCCCCc1ccc(B(O)O)c(F)c1F	6	[0, 1, 2, 4, 5, 6]
C12=C(C3C=CC=CC(S1)=3)C=C(S2)C=O	O=Cc1sc2sc3ccccc3c2c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(C(C)=C(S1)C(=O)OCC)C=O)NC(=O)C	CCOC(=O)c1sc(NC(=O)C)c(C=O)c1C	5	[0, 1, 2, 4, 5]
C(C(Cl)Cl)(=O)NCCO	OCCNC(=O)C(Cl)Cl	0	[]
C1(=C(C=C(S1)C)C=O)NC(=O)C	CC(=O)Nc1sc(C)cc1C=O	5	[0, 1, 2, 3, 4]
B(C1=CC=C(SCC)C=C1)(O)O	CCSc1ccc(B(O)O)cc1	6	[1, 2, 3, 4, 8, 9]
C1(=C(SC(=C1)C)SSC2=C(C=C(S2)C)C#N)C#N	N#Cc1cc(C)sc1SSc1sc(C)cc1C#N	10	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12]
C(/C=C/C1C=CC(SC)=CC=1)(=O)O	CSc1ccc(/C=C/C(=O)O)cc1	6	[3, 4, 5, 6, 9, 10]
C1(C(=CC(C(=O)NN)=CC=1Cl)Cl)OC	COc1c(Cl)cc(C(=O)NN)cc1Cl	6	[0, 1, 2, 3, 8, 9]
[N+](C1C=C(/C=C(/C(=O)O)C2=CC=CC=C2)C=CC=1)([O-])=O	[O-][N+](=O)c1cccc(/C=C(/C(=O)O)c2ccccc2)c1	12	[1, 2, 3, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C(C1=CC(Cl)=C(NC(=O)C)C=C1)(=O)O	CC(=O)Nc1ccc(C(=O)O)cc1Cl	6	[1, 2, 3, 5, 10, 11]
C1(OCC2=C1C(=CC=C2)C)=O	Cc1cccc2COC(=O)c12	6	[3, 4, 5, 6, 7, 8]
C1(C(C(=O)OC=1)=C)C(=O)O	OC(=O)C1=COC(=O)C1=C	0	[]
[N+](C1=CC(=C(O)C(=C1)CC)CC)([O-])=O	CCc1cc([N+](=O)[O-])cc(CC)c1O	6	[1, 2, 3, 4, 6, 7]
C1(C(C2=NC=CC=C2)=O)=C(C=C(C=C1)C)C	Cc1ccc(C(=O)c2ncccc2)c(C)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C(C1CC1)(C(=O)O)(C(=O)O)CC2CC2	OC(=O)C(CC1CC1)(C(=O)O)C1CC1	0	[]
C1(C2=C3C(C=CC=C(C1)3)=CC=C2)CC(=O)O	OC(=O)CC1c2c3c(cccc3ccc2)C1	10	[1, 2, 3, 4, 5, 6, 7, 9, 10, 11]
S(CC1=C(C=C(C=C1C)C)C)(SCC2C(=CC(C)=CC=2C)C)(=O)=O	Cc1cc(C)c(CSS(=O)(=O)Cc2c(C)cc(C)cc2C)c(C)c1	12	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 18, 19]
C(=S=O)(C1C2C(=CC=CC=2)C=CC=1)SC	CSC(=S=O)c1cccc2ccccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C(C1=CC2=CC=CC=C(C=C1)2)(=S)SC	CSC(=S)c1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
S(C(C#N)(C)C)(=O)(=O)C1=CC=CC=C1	CC(C)(C#N)S(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
C(NC(C(=O)O)C)(=S)C1=CC=CC=C1	CC(NC(=S)c1ccccc1)C(=O)O	6	[8, 9, 10, 11, 12, 13]
C(NC(=S)C1C=CC=CC=1)(C(=O)OCC)C(=O)OCC	CCOC(=O)C(NC(=S)c1ccccc1)C(=O)OCC	6	[4, 5, 6, 7, 8, 9]
C(C1=C(C(C(C)C)=C(C=C1C)OC)C)(SC2=C(C=C(C=C2C)C)C)=S	COc1cc(C)c(C(=S)Sc2c(C)cc(C)cc2C)c(C)c1C(C)C	12	[1, 2, 3, 7, 8, 9, 15, 16, 17, 18, 19, 20]
C(C1C(=C(C(C)C)C(=CC=1C)OC)C)(SC2C=CC=CC=2)=S	COc1cc(C)c(C(=S)Sc2ccccc2)c(C)c1C(C)C	12	[1, 2, 3, 7, 8, 9, 15, 16, 17, 18, 19, 20]
S(C(C1C=C(C(OC)=C(C=1)C)C)=S)C2=C(C=C(C=C2C)C)C	COc1c(C)cc(C(=S)Sc2c(C)cc(C)cc2C)cc1C	12	[2, 3, 4, 5, 8, 9, 13, 14, 15, 16, 17, 18]
C(C1C=C(C(OC)=CC=1C)C)(SC2C=CC=CC=2)=S	COc1cc(C)c(C(=S)Sc2ccccc2)cc1C	12	[1, 2, 3, 4, 7, 8, 12, 13, 14, 15, 16, 17]
C1(=C(C=C(C=C1C)OC)C)C(=O)O	COc1cc(C)c(C(=O)O)c(C)c1	6	[0, 1, 2, 3, 4, 5]
C(C1C=CC(N)=CC=1)(=O)Cl	Nc1ccc(C(=O)Cl)cc1	6	[1, 2, 3, 4, 6, 7]
N1=CNC(=C1)CO	OCc1[nH]cnc1	5	[0, 1, 2, 3, 4]
N1C(=CNC=1)C=O	O=Cc1nc[nH]c1	5	[0, 1, 2, 3, 4]
C1(=CC(=O)C2C1C3C=CC2C3)O	OC1=CC(=O)C2C3CC(C=C3)C12	0	[]
C1(C(=CC(=CC=1C)C)C)C(SCC(=O)O)=S	Cc1cc(C)c(C(=S)SCC(=O)O)c(C)c1	6	[0, 1, 2, 3, 4, 5]
C(C1C(=CC(=CC=1C)C)C)(=S=O)NC2=CC=C(Cl)C=C2	Cc1cc(C)c(C(=S=O)Nc2ccc(Cl)cc2)c(C)c1	12	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 18, 19]
C(N(C1C=CC=CC=1)C2=CC=CC=C2)(C3=CC=C(C=C3)C)=S	Cc1ccc(C(=S)N(c2ccccc2)c2ccccc2)cc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C1(NC(=S)C2=CC=CC=C2)=C(C(C)C)C=CC=C1C(C)C	CC(C)c1c(NC(=S)c2ccccc2)c(C(C)C)ccc1	12	[0, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17]
C1(SC(Cl)(Cl)S1)(Cl)Cl	ClC1(Cl)SC(Cl)(Cl)S1	0	[]
[N+](C1=CC(C(=S=O)C2=CC([N+]([O-])=O)=CC=C2)=CC=C1)([O-])=O	O=S=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	12	[1, 2, 3, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C(C1=C(C(C(C)C)=C(C=C1C)OC)C)(SC2=C(C=C(C=C2C)C)C)=S=O	COc1cc(C)c(C(=S=O)Sc2c(C)cc(C)cc2C)c(C)c1C(C)C	12	[1, 2, 3, 7, 8, 9, 15, 16, 17, 18, 19, 20]
S1(C2=C(C=CC=C2)C(C3=C1C=CC=C3)=S=O)=O	O=S=C1c2ccccc2S(=O)c2ccccc21	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
N1C2N=CNC=2C=NC=1Cl	Clc1ncc2[nH]cnc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(=C(CC)C(NC1=O)=O)N)C	CCc1c(N)n(C)c(=O)[nH]c1=O	6	[0, 1, 2, 5, 6, 7]
C1(N(C(NC(C=1C(C)C)=O)=O)C)N	CC(C)c1c(=O)[nH]c(=O)n(C)c1N	6	[0, 1, 2, 3, 4, 5]
N1(C(=C(CCC)C(NC1=O)=O)N)C	CCCc1c(N)n(C)c(=O)[nH]c1=O	6	[0, 1, 2, 6, 7, 8]
C1(=C(C(=O)NC(N1)=O)C(C)C)N	CC(C)c1c(N)[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
N1C(=C(CCC)C(NC1=O)=O)N	CCCc1c(N)[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 6, 7, 8]
N1(C(=C(C)C(NC1=O)=O)N)C	Cn1c(=O)[nH]c(=O)c(C)c1N	6	[0, 1, 2, 4, 5, 6]
N1(C(N(C(=O)C(=C1N)CCC)C)=O)C	CCCc1c(N)n(C)c(=O)n(C)c1=O	6	[0, 1, 2, 3, 5, 6]
N1(C(N(C)C(C=C1N)=O)=O)CC(C)C	CC(C)Cn1c(N)cc(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1(C(NC(N)=CC1=O)=O)C	Cn1c(=O)[nH]c(N)cc1=O	6	[0, 1, 2, 3, 5, 6]
C1(N(C(N)=CC(N1C)=O)C)=O	Cn1c(N)cc(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1(C(NC(NCCO)=CC1=O)=O)C	Cn1c(=O)[nH]c(NCCO)cc1=O	6	[0, 1, 2, 3, 8, 9]
N1(C(NC(NC2CCCCC2)=CC1=O)=O)C	Cn1c(=O)[nH]c(NC2CCCCC2)cc1=O	6	[0, 1, 2, 3, 11, 12]
C1(NC(NC(C=1)=O)=O)NC2CCCCC2	O=c1[nH]c(=O)cc(NC2CCCCC2)[nH]1	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(=O)C=C1N)=O)CC2C=CC=CC=2	Nc1n(Cc2ccccc2)c(=O)[nH]c(=O)c1	12	[0, 1, 2, 3, 5, 6, 10, 11, 12, 13, 14, 15]
C1(N(C(NC)=CC(N1C)=O)C2C=CC=CC=2)=O	CNc1cc(=O)n(C)c(=O)n1c1ccccc1	12	[0, 1, 2, 5, 6, 7, 10, 11, 12, 13, 14, 15]
C1(N(C(NCC2=CC=CC=C2)=CC(N1C)=O)C)=O	Cn1c(=O)cc(NCc2ccccc2)n(C)c1=O	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1(C(NC(NCC2=CC=CC=C2)=CC1=O)=O)C	Cn1c(=O)[nH]c(NCc2ccccc2)cc1=O	12	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13]
N1C(N(C(=O)C=C1N(C)C)C)=O	CN(C)c1[nH]c(=O)n(C)c(=O)c1	6	[0, 1, 2, 3, 5, 6]
N1(C(NC(NCC2C=CC=CC=2)=CC1=O)=O)CC	CCn1c(=O)[nH]c(NCc2ccccc2)cc1=O	12	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13]
C1(N(C(N)=CC(N1CC)=O)CC=C)=O	CCn1c(=O)cc(N)n(CC=C)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(N(C(NCCO)=CC(N1C)=O)C)=O	Cn1c(=O)cc(NCCO)n(C)c1=O	6	[0, 1, 2, 7, 8, 9]
C1(N(C(N)=CC(N1CCC)=O)CCC)=O	CCCn1c(N)cc(=O)n(CCC)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(N(C(NC)=CC(N1C)=O)CCC)=O	CCCn1c(=O)n(C)c(=O)cc1NC	6	[0, 1, 2, 5, 6, 7]
N1(C(C(N(C=O)C)=C(NC1=O)N)=O)C	CN(C=O)c1c(N)[nH]c(=O)n(C)c1=O	6	[0, 1, 2, 7, 8, 9]
N1=C(NC(C=C1N)=O)OC	COc1[nH]c(=O)cc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(=O)C=C1N)=O)NC(C)(C)C	CC(C)(C)Nn1c(N)cc(=O)[nH]c1=O	6	[0, 1, 2, 3, 5, 6]
N1(C(NC(=O)C=C1N)=O)N(C)C	CN(C)n1c(N)cc(=O)[nH]c1=O	6	[0, 1, 2, 3, 5, 6]
C1(N(C(=O)C=C(N1)N)C)=S	Cn1c(=O)cc(N)[nH]c1=S	6	[0, 1, 2, 4, 5, 6]
N1=C(N(C(=O)C=C1NC(=O)C)C)SC	CSc1nc(NC(=O)C)cc(=O)n1C	6	[0, 1, 2, 3, 5, 6]
N1(C(NC(=O)C=C1N)=S)C	Cn1c(N)cc(=O)[nH]c1=S	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C)C(N(C=1SC)C)=O)NC(=O)C	CSc1nc(NC(=O)C)c(C)c(=O)n1C	6	[0, 1, 2, 4, 5, 6]
N1=C(N(C)C(C(=C1N)C)=O)SC	CSc1nc(N)c(C)c(=O)n1C	6	[0, 1, 2, 4, 5, 6]
N1=C(N(C)C(C=C1NC)=O)SC	CNc1cc(=O)n(C)c(SC)n1	6	[0, 1, 2, 4, 5, 6]
C1(=NC(N)=CC(N1)=O)SC(C)C	CC(C)Sc1[nH]c(=O)cc(N)n1	6	[0, 1, 2, 4, 5, 6]
N1=C(N(C(=O)C=C1NCCO)C)SC	CSc1nc(NCCO)cc(=O)n1C	6	[0, 1, 2, 3, 5, 6]
N1(C(NC(=O)C=C1N)=S)CCC	CCCn1c(N)cc(=O)[nH]c1=S	6	[0, 1, 2, 3, 5, 6]
N1=C(N=C(SCCC)C=C1SCCC)N	CCCSc1cc(SCCC)nc(N)n1	6	[0, 1, 2, 3, 8, 9]
N1C(NC(=S)C=C1N)=O	Nc1[nH]c(=O)[nH]c(=S)c1	6	[0, 1, 2, 3, 5, 6]
C1(N(C(=CC(N1C)=N)S)C)=O	Cn1c(S)cc(=N)n(C)c1=O	6	[0, 1, 2, 3, 4, 5]
N1C(=CC(NC=1)=O)NC	CNc1nc[nH]c(=O)c1	6	[0, 1, 2, 3, 4, 5]
C1(=CC(=O)N(C=N1)C)NC(=O)C	Cn1cnc(NC(=O)C)cc1=O	6	[0, 1, 2, 4, 5, 6]
C1(N=CNC(C=1)=O)NC(=O)C	CC(=O)Nc1nc[nH]c(=O)c1	6	[0, 1, 2, 3, 4, 5]
N1=C(C=C(N=C1)O)N	Nc1ncnc(O)c1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C(=O)NC=1OC)C)N	COc1[nH]c(=O)c(C)c(N)n1	6	[0, 1, 2, 3, 5, 6]
C1(=NC(=CC(=N1)OC)N)N(C)C	COc1cc(N)nc(N(C)C)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=C(OC)C=C1N)N	COc1cc(N)nc(N)n1	6	[0, 1, 2, 3, 6, 7]
C1(=NC(NC(=O)C)=CC(=N1)OC)N(C)C	COc1cc(NC(=O)C)nc(N(C)C)n1	6	[0, 1, 2, 7, 8, 9]
N1=C(C=C(N=C1N)N)N(C)C	CN(C)c1cc(N)nc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C)C(NC=1N)=O)N	Cc1c(N)nc(N)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
N1C(=NC(O)=CC=1N)N	Nc1cc(O)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
C1(=NC(N)=CC(N1)=O)N(C)C	CN(C)c1[nH]c(=O)cc(N)n1	6	[0, 1, 2, 4, 5, 6]
N1C(=NC(N)=CC=1SCC(=O)N)N	NC(=O)CSc1cc(N)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(NC)=CC=1S)N	CNc1cc(S)nc(N)n1	6	[0, 1, 2, 3, 6, 7]
C1(N=CC=CN=1)O	Oc1ncccn1	6	[0, 1, 2, 3, 4, 5]
N1C(=CC(=NC=1O)N)N(C)C	CN(C)c1cc(N)nc(O)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(C=C(N=C1O)N)N(CC)CC	CCN(CC)c1cc(N)nc(O)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=CC=C1N)SC	CSc1nccc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1C(C(NC2C=CC=CC=2)=CNC1=O)=O	O=c1[nH]cc(Nc2ccccc2)c(=O)[nH]1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(C(N)=CN=C1NCC)NCC	CCNc1ncc(N)c(NCC)n1	6	[0, 1, 2, 4, 5, 6]
C1(=C(C(=O)NC(N1)=O)N)C(=O)O	Nc1c(=O)[nH]c(=O)[nH]c1C(=O)O	6	[0, 1, 2, 4, 5, 6]
N1C(=C([N+]([O-])=O)C=NC=1N)NC	CNc1nc(N)ncc1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
N1C(=C(Br)C(NC=1N)=O)NC	CNc1nc(N)[nH]c(=O)c1Br	6	[0, 1, 2, 4, 5, 6]
N1=C(N(C(=O)C(=C1Cl)N)C)N	Cn1c(N)nc(Cl)c(N)c1=O	6	[0, 1, 2, 3, 5, 6]
C1(=NC(=CC(=N1)OC)Cl)N(C)C	COc1cc(Cl)nc(N(C)C)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(=CC(=N1)O)Cl)N(C)C	CN(C)c1nc(O)cc(Cl)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(NC(C=C1Cl)=O)NC	CNc1[nH]c(=O)cc(Cl)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(=CC(=N1)OC)Cl)NC(=O)C	COc1cc(Cl)nc(NC(=O)C)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(NC(=O)C)=CC(=N1)Cl)NC(=O)C	CC(=O)Nc1cc(Cl)nc(NC(=O)C)n1	6	[0, 1, 2, 7, 8, 9]
C1(N(C(=CC(N1C(C)C)=O)Cl)C(C)C)=O	CC(C)n1c(Cl)cc(=O)n(C(C)C)c1=O	6	[0, 1, 2, 3, 4, 5]
C1(N(C(Cl)=CC(N1C)=O)CCC)=O	CCCn1c(Cl)cc(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1(C(NC(Cl)=CC1=O)=O)C	Cn1c(=O)[nH]c(Cl)cc1=O	6	[0, 1, 2, 3, 5, 6]
C1(N(C(Cl)=CC(N1C)=O)CC)=O	CCn1c(Cl)cc(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1C(NC(=O)C=C1Cl)=O	Clc1[nH]c(=O)[nH]c(=O)c1	6	[0, 1, 2, 3, 5, 6]
C1(=C(N=CN=C1Cl)Cl)N	Nc1c(Cl)ncnc1Cl	6	[0, 1, 2, 3, 4, 5]
N1=C(N=C(Cl)C=C1NC)N	CNc1cc(Cl)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
N1=C(C=C(N=C1Cl)Cl)N(C2=CC=CC=C2)C	CN(c1ccccc1)c1cc(Cl)nc(Cl)n1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
N1C(=NC(OCCC)=CC=1Cl)N	CCCOc1cc(Cl)nc(N)n1	6	[0, 1, 2, 3, 8, 9]
N1(C(N(C(C)=C(C1=O)N)C)=O)C	Cn1c(=O)n(C)c(=O)c(N)c1C	6	[0, 1, 2, 3, 5, 6]
N1=C(N(C)C(C=C1N(N)C)=O)SC	CSc1nc(N(C)N)cc(=O)n1C	6	[0, 1, 2, 4, 5, 6]
N1C(NC(=O)C)=NC=CC=1NC(=O)C	CC(=O)Nc1ccnc(NC(=O)C)n1	6	[0, 1, 6, 7, 8, 9]
C1(N(C(NNC=O)=CC(N1C)=O)C)=O	O=CNNc1cc(=O)n(C)c(=O)n1C	6	[0, 1, 2, 7, 8, 9]
[N+](C1=CC=[N+](C=C1)[O-])([O-])=O	[O-][N+](=O)c1cc[n+]([O-])cc1	6	[1, 2, 3, 4, 5, 6]
N1C(NC(C)=CC1=O)=O	Cc1[nH]c(=O)[nH]c(=O)c1	6	[0, 1, 2, 3, 5, 6]
N1C(=CC(=NC=1)C)O	Cc1ncnc(O)c1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(C)=CC(=N1)C)O	Cc1cc(C)nc(O)n1	6	[0, 1, 2, 4, 5, 6]
C1(=CC(=O)NC(N1)=O)C(=O)O	OC(=O)c1cc(=O)[nH]c(=O)[nH]1	6	[0, 1, 2, 4, 5, 6]
N1C(C=C(C)NC1NN)=O	CC1=CC(=O)NC(NN)N1	0	[]
N1(C(N(C)C=CC1=O)=O)C	Cn1ccc(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1C(=CC(NC=1N)=O)C(OCC)OCC	CCOC(OCC)c1cc(=O)[nH]c(N)n1	6	[0, 1, 2, 3, 4, 5]
C1(N=C(SC)NC(C=1)=O)C(=O)OCC	CCOC(=O)c1cc(=O)[nH]c(SC)n1	6	[0, 1, 2, 5, 6, 7]
C1(N=C(SC)NC(C=1)=O)C(=O)OC	COC(=O)c1cc(=O)[nH]c(SC)n1	6	[0, 1, 2, 5, 6, 7]
N1=C(N=C(C=C1N)OCCCCCCCC)SC	CCCCCCCCOc1cc(N)nc(SC)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC(CC)=CC=1N)N	CCc1cc(N)nc(N)n1	6	[0, 1, 2, 3, 6, 7]
N1=C(N=C(C=C1N)C)SC	CSc1nc(C)cc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC(C)=CC=1S)O	Cc1cc(S)nc(O)n1	6	[0, 1, 2, 3, 5, 6]
N1C(NC(C)=CC1=S)=S	Cc1[nH]c(=S)[nH]c(=S)c1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(C)=CC=1SC)O	CSc1cc(C)nc(O)n1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC=CC=1O)SCC	CCSc1nccc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1(S(=O)(=O)C)=NC(=CC(=N1)OC)N	COc1cc(N)nc(S(=O)(=O)C)n1	6	[0, 5, 6, 7, 8, 9]
[N+]1(C=C(N)C=CC=1)C	C[n+]1cccc(N)c1	6	[0, 1, 2, 4, 5, 6]
S(NCC1=NC=CC=C1)(C2C=CC(C)=CC=2)(=O)=O	Cc1ccc(S(=O)(=O)NCc2ncccc2)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15]
C1(=C(N=CNC1=O)N)NC(=O)C	CC(=O)Nc1c(=O)[nH]cnc1N	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(NC)=C(C1=O)NC=O)=O)C	CNc1[nH]c(=O)n(C)c(=O)c1NC=O	6	[0, 1, 2, 3, 6, 7]
C1(=C(N=CN(C1=O)C)NC(=O)C)NC(=O)C	Cn1cnc(NC(=O)C)c(NC(=O)C)c1=O	6	[0, 1, 2, 3, 4, 5]
N1(C(=C(NC=O)C(NC1=O)=O)N)C	Cn1c(=O)[nH]c(=O)c(NC=O)c1N	6	[0, 1, 2, 6, 7, 8]
N1(C(C(N(C=O)CCC)=C(NC1=O)N)=O)CCC	CCCN(C=O)c1c(N)[nH]c(=O)n(CCC)c1=O	6	[0, 1, 2, 9, 10, 11]
C1(=C(C(=O)NC(N1)=O)N(C=O)C)N	CN(C=O)c1c(N)[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(NC(NC1=O)=O)NC)NC(=O)OC	CNc1c(NC(=O)OC)c(=O)[nH]c(=O)[nH]1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(NC=O)C(NC1=O)=O)NCCOC=O	O=CNc1c(=O)[nH]c(=O)[nH]c1NCCOC=O	6	[0, 1, 2, 6, 7, 8]
C1(=C(NC(NC1=O)=O)N)NC(=O)C	CC(=O)Nc1c(N)[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(N(C(NC(C=1N(C=O)C)=O)=O)C)N	CN(C=O)c1c(=O)[nH]c(=O)n(C)c1N	6	[0, 1, 2, 3, 4, 5]
C1(=C(N(C)C(NC1=O)=O)N)NC(=O)C	Cn1c(=O)[nH]c(=O)c(NC(=O)C)c1N	6	[0, 1, 2, 4, 5, 6]
C1(=C(N(C)C(N(C1=O)C)=O)N)NC(=O)CO	Cn1c(N)c(NC(=O)CO)c(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1(C(NC(N)=C(C1=O)NC=O)=O)C	Cn1c(=O)[nH]c(N)c(NC=O)c1=O	6	[0, 1, 2, 3, 5, 6]
N1=C(N(C(=O)C(=C1NC)NC=O)C)N	CNc1nc(N)n(C)c(=O)c1NC=O	6	[0, 1, 2, 3, 5, 6]
C1(N=C(NC(C=1N(C=O)CC#N)=O)N)NC	CNc1nc(N)[nH]c(=O)c1N(CC#N)C=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(NC1=O)N)N)NC(=O)OCC	CCOC(=O)Nc1c(N)nc(N)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(NC1=O)N)N)NC(=O)C	CC(=O)Nc1c(N)nc(N)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(NC1=O)N)N)NC(=O)CC	CCC(=O)Nc1c(N)nc(N)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N(C)C(NC1=O)=O)NC)NC(=O)CC	CCC(=O)Nc1c(=O)[nH]c(=O)n(C)c1NC	6	[0, 1, 2, 4, 5, 6]
C1(=NC(OC)=CC(=N1)OC)N(C)C	COc1cc(OC)nc(N(C)C)n1	6	[0, 1, 2, 5, 6, 7]
N1(C(N(C(=O)C(=C1N)C)C)=O)C	Cn1c(N)c(C)c(=O)n(C)c1=O	6	[0, 1, 2, 3, 5, 6]
N1C(=C(NC=O)C(NC1=S)=O)N	Nc1[nH]c(=S)[nH]c(=O)c1NC=O	6	[0, 1, 2, 6, 7, 8]
N1=C(NC(C(=C1O)C)=O)N(C)C	CN(C)c1[nH]c(=O)c(C)c(O)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=CC=C1O)N(C)C	CN(C)c1nccc(O)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(NC(C=C1O)=O)NC	CNc1[nH]c(=O)cc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(=CC(N1)=O)O)N(C)C	CN(C)c1[nH]c(=O)cc(O)n1	6	[0, 1, 2, 3, 4, 5]
N1(C(N(C(=O)C(=C1O)C(C)C)C)=O)C	CC(C)c1c(O)n(C)c(=O)n(C)c1=O	6	[0, 1, 2, 3, 5, 6]
C1(N(C(=O)CC(N1C(C)C)=O)C(C)C)=O	CC(C)N1C(=O)CC(=O)N(C(C)C)C1=O	0	[]
N1C(NC(=O)C(C1=O)C)=O	CC1C(=O)NC(=O)NC1=O	0	[]
N1=C(NC(=S)C=C1S)N	Nc1[nH]c(=S)cc(S)n1	6	[0, 1, 2, 3, 5, 6]
C1(C(N(C)C(N(C=1)C)=O)=O)[N+]([O-])=O	Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
S(C1N=C(N=C(C=1)N)O)(=O)(=O)O	Nc1cc(S(=O)(=O)O)nc(O)n1	6	[1, 2, 3, 4, 5, 6]
N1(C(NC(=O)CC1=O)=O)CC	CCN1C(=O)CC(=O)NC1=O	0	[]
[N+](C1=CC(C(=O)NC)=C(N=C1)NC)([O-])=O	CNC(=O)c1cc([N+](=O)[O-])cnc1NC	6	[1, 2, 3, 8, 9, 10]
N1C(C2=CC=C([N+]([O-])=O)C=C(NC1=O)2)=O	[O-][N+](=O)c1ccc2c(=O)[nH]c(=O)[nH]c2c1	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(=C(NC(N=C1C)=O)NC)[N+]([O-])=O	CNc1[nH]c(=O)nc(C)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
C1(C(N(C)C=NC=1N)=O)[N+]([O-])=O	Cn1cnc(N)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(N=C(NC1=O)C)N)[N+]([O-])=O	Cc1[nH]c(=O)c([N+](=O)[O-])c(N)n1	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC(N(C=1)C)=O)N)[N+]([O-])=O	Cn1cc([N+](=O)[O-])c(N)nc1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CNC1=O)N(C)C)[N+]([O-])=O	CN(C)c1nc[nH]c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC(=NC=1N)N)N(C)C)[N+]([O-])=O	CN(C)c1nc(N)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
S1(N=C(C(=NO)C(=N1)N)N)(=O)=O	NC1=NS(=O)(=O)N=C(N)C1=NO	0	[]
C1(=C(N=C(SC)N=C1OC)N)[N+]([O-])=O	COc1nc(SC)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 6, 7]
C1(=C(NC(NC1=O)=O)NC)[N+]([O-])=O	CNc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
C1(=C(C(=O)NC(N1)=O)[N+]([O-])=O)C(=O)O	[O-][N+](=O)c1c(=O)[nH]c(=O)[nH]c1C(=O)O	6	[0, 1, 2, 4, 5, 6]
C1(C(N(C(=O)N(C=1C)C)C)=O)[N+]([O-])=O	Cn1c(=O)n(C)c(=O)c([N+](=O)[O-])c1C	6	[0, 1, 2, 3, 5, 6]
C1(=C(N=C(N)N=C1OC)N)[N+]([O-])=O	COc1nc(N)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 5, 6]
N1C(=NC=C([N+]([O-])=O)C=1NCC)N(C)C	CCNc1nc(N(C)C)ncc1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 8]
C1(=C(C(OC)=NC(=N1)N)[N+]([O-])=O)N[N+]([O-])=O	COc1nc(N)nc(N[N+](=O)[O-])c1[N+](=O)[O-]	6	[0, 1, 2, 5, 6, 7]
[N+](C1C=NC(N)=NC=1)([O-])=O	Nc1ncc([N+](=O)[O-])cn1	6	[1, 2, 3, 4, 6, 7]
N1=C(N=CC([N+]([O-])=O)=C1NC)N(C)C	CNc1nc(N(C)C)ncc1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 8]
N1C(=C([N+]([O-])=O)C=NC=1N(C)C)NC(=N)N	CN(C)c1ncc([N+](=O)[O-])c(NC(=N)N)n1	6	[0, 1, 2, 6, 7, 8]
N1=C(N=CC([N+]([O-])=O)=C1N)N(C)C	CN(C)c1ncc([N+](=O)[O-])c(N)n1	6	[0, 1, 2, 3, 4, 8]
C1(=C(N(C)C(NC1=O)=O)N)[N+]([O-])=O	Cn1c(N)c([N+](=O)[O-])c(=O)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
N1=C(N=C(OC)C(=C1N)[N+]([O-])=O)N(C)C	COc1nc(N(C)C)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 6, 7]
C1(C(N(C(=O)NC=1NCC)C)=O)[N+]([O-])=O	CCNc1[nH]c(=O)n(C)c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 5, 6]
C1(=C(NC(N(C1=O)C)=O)NN)[N+]([O-])=O	Cn1c(=O)[nH]c(NN)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N(C)C(N(C1=O)C)=O)N)[N+]([O-])=O	Cn1c(N)c([N+](=O)[O-])c(=O)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(C(=O)NC(=N1)N)[N+]([O-])=O)N(CC(=O)C)C	CN(CC(=O)C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 4, 5, 6]
N1C(=C([N+]([O-])=O)C(NC=1N(C)C)=O)NC	CNc1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
C1(=C(N=C(NC1=O)N)NCCO)[N+]([O-])=O	Nc1[nH]c(=O)c([N+](=O)[O-])c(NCCO)n1	6	[0, 1, 2, 3, 4, 5]
C1([N+]([O-])=O)=C(N=CNC1=O)N	Nc1nc[nH]c(=O)c1[N+](=O)[O-]	6	[0, 4, 5, 6, 7, 8]
C1(C(N(C)C(=NC=1N)N)=O)[N+]([O-])=O	Cn1c(N)nc(N)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(N=C(N(C1=O)C)N)NC(C)(C)C)[N+]([O-])=O	Cn1c(N)nc(NC(C)(C)C)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 3, 4, 5]
N1C(=C(Br)C(NC1=O)=O)N	Nc1[nH]c(=O)[nH]c(=O)c1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(NC=O)C(NC=1N)=O)N	O=CNc1c(=O)[nH]c(N)nc1N	6	[0, 1, 2, 6, 7, 8]
N1(C(=C(N=O)C(NC1=O)=O)N)C2=CC=CC=C2	Nc1n(c2ccccc2)c(=O)[nH]c(=O)c1N=O	12	[0, 1, 2, 5, 6, 7, 11, 12, 13, 14, 15, 16]
N1(C(=C(N=O)C(NC1=O)=O)N)C	Cn1c(=O)[nH]c(=O)c(N=O)c1N	6	[0, 1, 2, 5, 6, 7]
N1C(=C(N=O)C(=NC=1N)OC)NC	CNc1nc(N)nc(OC)c1N=O	6	[0, 1, 2, 5, 6, 7]
N1C(=C(N=O)C(=NC=1SC)N)N	CSc1nc(N)c(N=O)c(N)n1	6	[0, 1, 2, 5, 6, 7]
N1C(=C(N=O)C(NC=1SC)=O)N	CSc1[nH]c(=O)c(N=O)c(N)n1	6	[0, 1, 2, 5, 6, 7]
N1(C(NC(NCC2=CC=CC=C2)=C(C1=O)N=O)=O)C	Cn1c(=O)[nH]c(NCc2ccccc2)c(N=O)c1=O	12	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=C(NC(NC1=O)=O)NCC)N=O	CCNc1[nH]c(=O)[nH]c(=O)c1N=O	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(NCC2=C(OCC)C=CC=C2)=C(C1=O)N=O)=O)C	CCOc1ccccc1CNc1[nH]c(=O)n(C)c(=O)c1N=O	12	[0, 1, 2, 3, 6, 7, 11, 12, 13, 14, 15, 16]
N1(C(NC(NC)=C(C1=O)N=O)=O)CC2C=CC=CC=2	CNc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1N=O	12	[0, 1, 2, 3, 6, 7, 13, 14, 15, 16, 17, 18]
C1(N(C(N(C)C(C=1N=O)=O)=O)C)NNC(=O)OCC	CCOC(=O)NNc1c(N=O)c(=O)n(C)c(=O)n1C	6	[0, 1, 2, 3, 5, 6]
C1(N(C(N(C)C(C=1N=O)=O)=O)C)NNC(=O)CC2=CC=CC=C2	Cn1c(=O)n(C)c(NNC(=O)Cc2ccccc2)c(N=O)c1=O	12	[0, 1, 2, 3, 5, 6, 17, 18, 19, 20, 21, 22]
N1(C(N(C(=O)C(=C1NC2CCCCC2)N=O)C3=CC=CC=C3)=O)C4=CC=CC=C4	O=Nc1c(=O)n(c2ccccc2)c(=O)n(c2ccccc2)c1NC1CCCCC1	18	[0, 1, 2, 3, 5, 6, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28]
N1=C(N(C)C(C(=C1N)N=O)=O)N(C)C	CN(C)c1nc(N)c(N=O)c(=O)n1C	6	[0, 1, 2, 4, 5, 6]
N1(C(=C(N=O)C(NC1=O)=O)N)CC2=CC=CC=C2	Nc1n(Cc2ccccc2)c(=O)[nH]c(=O)c1N=O	12	[0, 1, 2, 5, 6, 7, 12, 13, 14, 15, 16, 17]
N1=C(NC(=O)C(=C1N)N=O)N(C)C	CN(C)c1[nH]c(=O)c(N=O)c(N)n1	6	[0, 1, 2, 3, 5, 6]
N1(C(=C(N=O)C(NC1=O)=O)N)OC	COn1c(=O)[nH]c(=O)c(N=O)c1N	6	[0, 1, 2, 5, 6, 7]
N1(C(=C(N=O)C(NC1=O)=O)N)OCC	CCOn1c(=O)[nH]c(=O)c(N=O)c1N	6	[0, 1, 2, 5, 6, 7]
N1(C(N(C(=O)C(=C1N)N=O)C)=O)N(C)C	CN(C)n1c(N)c(N=O)c(=O)n(C)c1=O	6	[0, 1, 2, 3, 5, 6]
C1(C(=NC(NC=1N)=O)N(C)C)N=O	CN(C)c1nc(=O)[nH]c(N)c1N=O	6	[0, 1, 2, 3, 4, 5]
N1=C(C(N=O)=C(NC1=O)NCC2=CC=CC=C2)N	Nc1nc(=O)[nH]c(NCc2ccccc2)c1N=O	12	[0, 1, 2, 5, 6, 7, 11, 12, 13, 14, 15, 16]
C1(=C(C(N)=NC(N1)=O)N=O)NC2C=CC=CC=2	Nc1nc(=O)[nH]c(Nc2ccccc2)c1N=O	12	[0, 1, 2, 4, 5, 6, 11, 12, 13, 14, 15, 16]
C1(=C(N=C(NC1=O)C)N)N=O	Cc1[nH]c(=O)c(N=O)c(N)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC(=C(C=1N)N=O)O)C2C=CC=CC=2	Nc1nc(c2ccccc2)nc(O)c1N=O	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
C1(N=C(NC(C=1N=O)=O)NC2=CC=CC=C2)NC3=CC=CC=C3	O=Nc1c(=O)[nH]c(Nc2ccccc2)nc1Nc1ccccc1	18	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
N1(C(N(C(=O)C(C1=O)=NO)C)=O)C	CN1C(=O)N(C)C(=O)C(=NO)C1=O	0	[]
C1(N=C(N=C(C=1N=O)OC)N)NC(C2SC=CC=2)=O	COc1nc(N)nc(NC(=O)c2sccc2)c1N=O	11	[0, 1, 2, 3, 4, 5, 13, 14, 15, 16, 17]
C1(N=C(N=C(C=1N=O)NC(=O)C)N)NC(=O)C	CC(=O)Nc1nc(N)nc(NC(=O)C)c1N=O	6	[0, 1, 2, 3, 4, 5]
C1(N=C(N=C(C=1N=O)NC(=O)C2=CC=CC=C2)N)NC(=O)C3=CC=CC=C3	Nc1nc(NC(=O)c2ccccc2)c(N=O)c(NC(=O)c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16, 21, 22, 23, 24, 25, 26]
N1=C(N=C(OCCCCC)C(=C1N)N=O)NC	CCCCCOc1nc(NC)nc(N)c1N=O	6	[0, 1, 2, 3, 10, 11]
N1=C(N(C)C(C(=C1N)N=O)=O)SCC2=CC=CC=C2	Cn1c(=O)c(N=O)c(N)nc1SCc1ccccc1	12	[0, 1, 2, 4, 5, 6, 13, 14, 15, 16, 17, 18]
N1=C(C(N=O)=C(N=C1SC)N)NC	CNc1nc(SC)nc(N)c1N=O	6	[0, 1, 2, 5, 6, 7]
N1C(=C(C(=O)NC=1SCCCC(=O)OCC)N=O)N	CCOC(=O)CCCSc1[nH]c(=O)c(N=O)c(N)n1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(=C(C=1N)N=O)N)SCC2C=CC=CC=2	Nc1nc(SCc2ccccc2)nc(N)c1N=O	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 17]
N1=C(NC(C(=C1N)N=O)=O)SC(C)C	CC(C)Sc1[nH]c(=O)c(N=O)c(N)n1	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(N)=C(C1=O)N)=O)C	Cn1c(=O)[nH]c(N)c(N)c1=O	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C(=O)NC=1NC)N)N	CNc1[nH]c(=O)c(N)c(N)n1	6	[0, 1, 2, 3, 5, 6]
N1=C(N(C)C(C(=C1N)N)=O)SC	CSc1nc(N)c(N)c(=O)n1C	6	[0, 1, 2, 4, 5, 6]
C1(N=C(N=C(C=1N)N)N)NC2C=CC=CC=2	Nc1nc(N)c(N)c(Nc2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
C1(C(=NC=NC=1N)NC)N	CNc1ncnc(N)c1N	6	[0, 1, 2, 3, 4, 5]
N1C(=C(N)C(=NC=1NCC)C)NCC	CCNc1nc(C)c(N)c(NCC)n1	6	[0, 1, 2, 4, 5, 6]
N1=C(C(N)=C(NC1=O)NCC2=CC=CC=C2)N	Nc1nc(=O)[nH]c(NCc2ccccc2)c1N	12	[0, 1, 2, 4, 5, 6, 10, 11, 12, 13, 14, 15]
N1(C(NC(N)=C(C1=O)N)=S)C	Cn1c(=S)[nH]c(N)c(N)c1=O	6	[0, 1, 2, 3, 5, 6]
C1(C(=NC=NC=1N)S)N	Nc1ncnc(S)c1N	6	[0, 1, 2, 3, 4, 5]
C1(C(N(C(=O)NC=1NC)C)=O)NC(=O)CO	CNc1c(NC(=O)CO)c(=O)n(C)c(=O)[nH]1	6	[0, 1, 2, 3, 5, 6]
N1(C(N(C(=O)C(=C1N)NC=O)C)=O)C	Cn1c(N)c(NC=O)c(=O)n(C)c1=O	6	[0, 1, 2, 3, 5, 6]
N1(C(=C(NC=O)C(NC1=O)=O)N)OCC	CCOn1c(=O)[nH]c(=O)c(NC=O)c1N	6	[0, 1, 2, 6, 7, 8]
N1=C(N(C(=O)C(=C1N)NC=O)C)SC	CSc1nc(N)c(NC=O)c(=O)n1C	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C(=O)NC=1SC)N)N	CSc1[nH]c(=O)c(N)c(N)n1	6	[0, 1, 2, 3, 5, 6]
C12[N+](=C(C(C)=NC(N(C)C(N(C1=O)C)=O)=2)C)[O-]	Cn1c(=O)n(C)c2nc(C)c(C)[n+]([O-])c2c1=O	10	[0, 1, 2, 3, 5, 6, 7, 9, 10, 11]
N1C(NC2N=CC=NC(C1=O)=2)=O	O=c1[nH]c(=O)c2c(nccn2)[nH]1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(NC(C=N1)=O)N=CNC2=O	O=c1[nH]c2nc[nH]c(=O)c2nc1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1C2=C(N=CC(=N2)C3C=CC=CC=3)C(NC=1N)=O	Nc1[nH]c(=O)c2ncc(c3ccccc3)nc2n1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
[N+]1(C2=C(N=C(NC2=O)N)N=C(C=1)C(C)(C)C)[O-]	CC(C)(C)c1c[n+]([O-])c2c(=O)[nH]c(N)nc2n1	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
N1C(=NC2N=CC=CC(C=1N)=2)N	Nc1nc(N)c2cccnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC2=CC=CC=C(N=C1N)2)C(=O)N	NC(=O)c1nc2ccccc2nc1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC2=C(C=CC=C2)N=C1NC)C(=O)N	CNc1nc2ccccc2nc1C(=O)N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(N=CN=C1O)NN=C2	Oc1ncnc2[nH]ncc12	9	[0, 1, 2, 3, 4, 5, 7, 8, 9]
N1=C(N(C)C2=C1N=CN=C2N)Br	Cn1c(Br)nc2ncnc(N)c12	9	[0, 1, 2, 4, 5, 6, 7, 8, 9]
N1=C(C=NC2=C1C=CC=C2)O	Oc1cnc2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C=NC2C1=CC=CC=2)N(C)C	CN(C)c1cnc2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(N=C2C=1C=CC=C2)C)O	Cc1nc2ccccc2nc1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(C(=NC2C1=CC=CC=2)C)=O)C	Cn1c(=O)c(C)nc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N=C2C=CC=CC(=NC=1)2)C(=O)N	NC(=O)c1cnc2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(=NC2=C1C=CC=C2)O)O	Oc1nc2ccccc2nc1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC2=CC=CC=C(NC1=O)2)NN	NNc1nc2ccccc2[nH]c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1NC(C2C=CC=CC(N=1)=2)=O	O=c1[nH]nnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(N=CN=C1N)NN=C2	Nc1ncnc2[nH]ncc12	9	[0, 1, 2, 3, 4, 5, 7, 8, 9]
N1C(C(NC2C1=NC=CC=2)=O)=O	O=c1[nH]c2cccnc2[nH]c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(C2=CC([N+]([O-])=O)=CC=C(NC1=O)2)=O	[O-][N+](=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1	10	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12]
[N+](C1=C2C(C=CN=C2)=C(C=C1)Br)([O-])=O	[O-][N+](=O)c1ccc(Br)c2ccncc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1([N+]([O-])=O)NC=NC=1	[O-][N+](=O)c1[nH]cnc1	5	[0, 4, 5, 6, 7]
N1(/C(=C/[N+]([O-])=O)N(C)C=C1)C(=N)N	CN1C=CN(C(=N)N)/C1=C/[N+](=O)[O-]	0	[]
C1(=C(NN=C1)N)C(=O)N	NC(=O)c1cn[nH]c1N	5	[0, 1, 2, 3, 4]
C1(C(=O)OC)=C(N=CC=N1)N	COC(=O)c1nccnc1N	6	[0, 5, 6, 7, 8, 9]
C1(C(NC(=O)C)=NC=CN=1)C(=O)N	CC(=O)Nc1nccnc1C(=O)N	6	[0, 1, 6, 7, 8, 9]
C1(=C(N=NC=C1Cl)N)N	Nc1nncc(Cl)c1N	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)O)C(=NC=CN=1)N	Nc1nccnc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
C1(=C(N(C)C=N1)NC)C(=O)N	CNc1n(C)cnc1C(=O)N	5	[0, 1, 2, 4, 5]
C1(=NN=NN1)C2N=CC=CC=2	[nH]1nnnc1c1ccccn1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C(N=CNC1=O)=O	O=c1[nH]cnc(=O)[nH]1	6	[0, 1, 2, 3, 4, 5]
C1(C([N+]([O-])=O)=CSC=1C(=O)OC)NC(=O)C	COC(=O)c1scc([N+](=O)[O-])c1NC(=O)C	5	[0, 1, 5, 6, 7]
N1=C(N(C)C2C1=NC=NC=2N)N	Cn1c(N)nc2ncnc(N)c12	9	[0, 1, 2, 4, 5, 6, 7, 8, 9]
N1=C(N=C(O)C=C1N)S	Nc1cc(O)nc(S)n1	6	[0, 1, 2, 3, 5, 6]
C12N=CN(C=1N=CN=C2N)C	Cn1cnc2c(N)ncnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12C(=NC=[N+]1C)N(CC3=CC=CC=C3)C=NC=2N	C[n+]1cnc2n(Cc3ccccc3)cnc(N)c12	15	[0, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C12=C(N(C)C=NC1=N)NC=N2	Cn1cnc(=N)c2nc[nH]c12	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
C1(N=C(N)C=C(N=1)O)C2C=CC=CC=2	Nc1cc(O)nc(c2ccccc2)n1	12	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13]
N1(C(N(C(=O)C(C1=O)NC(=O)OCC)C)=O)C	CCOC(=O)NC1C(=O)N(C)C(=O)N(C)C1=O	0	[]
N1C(=CC(=NC=1SC)N)N(C)C	CSc1nc(N)cc(N(C)C)n1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(NC1=O)N)NC)[N+]([O-])=O	CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
N1=C(N(C(=O)C(=C1N)NC=O)C)N	Cn1c(N)nc(N)c(NC=O)c1=O	6	[0, 1, 2, 3, 5, 6]
N1C(=C([N+]([O-])=O)C(NC=1N(C)C)=O)N	CN(C)c1[nH]c(=O)c([N+](=O)[O-])c(N)n1	6	[0, 1, 2, 6, 7, 8]
C(\C(=N/O)C)(=O)C1=CC=CC=C1	CC(=N/O)/C(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
C1(=C(N(C)C(NC1=O)=O)NC)NC(=O)OCC	CCOC(=O)Nc1c(=O)[nH]c(=O)n(C)c1NC	6	[0, 1, 2, 4, 5, 6]
C1(C(N(C(=O)NC=1NC)C)=O)NC(=O)OCC	CCOC(=O)Nc1c(=O)n(C)c(=O)[nH]c1NC	6	[0, 1, 2, 3, 5, 6]
N1(C(NC(=O)C=C1NCCCC)=O)C	CCCCNc1cc(=O)[nH]c(=O)n1C	6	[0, 1, 2, 3, 5, 6]
C1(C(N(C)C(NC1=O)=O)=O)(Cl)Cl	CN1C(=O)NC(=O)C(Cl)(Cl)C1=O	0	[]
C1(=C(N(C)C(=N1)C)C(=O)OCC)NC(=S)NC	CCOC(=O)c1n(C)c(C)nc1NC(=S)NC	5	[0, 1, 2, 4, 5]
C12=C(C(=O)N(C(N1C)=O)C)N(C)C(=N2)Cl	Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9	[0, 1, 2, 4, 5, 6, 10, 12, 13]
N1(C(C(C)=CNC1=O)=O)C	Cn1c(=O)[nH]cc(C)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(N(C(=O)N(C1=O)C)C)(C(NC(=O)NC)=O)O	CNC(=O)NC(=O)C1(O)N(C)C(=O)N(C)C1=O	0	[]
N1C(=C(NC=O)C(NC1=O)=O)NC	CNc1[nH]c(=O)[nH]c(=O)c1NC=O	6	[0, 1, 2, 6, 7, 8]
C1(=C(NC(NC1=O)=O)NC)N(C(=O)OCC)C	CCOC(=O)N(C)c1c(=O)[nH]c(=O)[nH]c1NC	6	[0, 1, 2, 3, 4, 5]
N1C(C(NCC(OC)OC)=CNC1=O)=O	COC(CNc1c[nH]c(=O)[nH]c1=O)OC	6	[0, 1, 2, 10, 11, 12]
C1(C(NC(NC=1)=O)=O)N(CC(OC)OC)C	COC(CN(C)c1c[nH]c(=O)[nH]c1=O)OC	6	[0, 1, 2, 3, 4, 5]
C(=O)(C1=CC=CC=C1)C(NC=O)C	CC(NC=O)C(=O)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
C(C(C1=CC=CC=C1)OCC)(NC=O)C2C=CC=CC=2	CCOC(C(NC=O)c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 14, 15, 16, 17, 18, 19]
C1(N=CNC=1C)C2=CC=CC=C2	Cc1[nH]cnc1c1ccccc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
S(/C=C/C#N)(=O)(=O)C1C=CC=CC=1	O=S(=O)(c1ccccc1)/C=C/C#N	6	[7, 8, 9, 10, 11, 12]
C12=C(NC=C1)C=CC(=C2)OC	COc1cc2cc[nH]c2cc1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C2=C(CCCC2)C3=C1C=CC=C3	C1CCc2c(C1)[nH]c1ccccc21	9	[0, 1, 2, 7, 8, 9, 10, 11, 12]
N1C2=C(C=CC=N2)C3=C1CCCC3	C1CCc2c(C1)[nH]c1ncccc21	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C2=C(C=CC=C2)CCC=1N)C#N	NC1=C(C#N)c2ccccc2CC1	6	[1, 2, 3, 4, 5, 6]
C1(=C(C2C=CC=CC(O1)=2)O)C#N	Oc1c(C#N)oc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(OC2C=CC=CC(C=1)=2)C(=O)N	NC(=O)c1oc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
[N+](/C=C/C1SC=CC=1)([O-])=O	[O-][N+](=O)/C=C/c1sccc1	5	[3, 4, 5, 6, 7]
[N+](\C(=C/C1=CSC=C1)C)([O-])=O	CC(=C/c1cscc1)/[N+](=O)[O-]	5	[3, 4, 5, 6, 7]
[N+](C1C(=CC=C(C#N)C=1)C)([O-])=O	Cc1ccc(C#N)cc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 8]
C1(=C(C#N)CCC1)NC(=O)C	CC(=O)NC1=C(C#N)CCC1	0	[]
[N+](/C(=C/C1SC=CC=1)C)([O-])=O	CC(=C/c1sccc1)/[N+](=O)[O-]	5	[3, 4, 5, 6, 7]
C1C(NC(C)=CC=1O)=O	Cc1[nH]c(=O)cc(O)c1	6	[0, 1, 2, 3, 5, 6]
C1(C(=O)O)=C(C=CO1)C	Cc1ccoc1C(=O)O	5	[0, 4, 5, 6, 7]
[N+](C1=CC2C=COC(C=C1)=2)([O-])=O	[O-][N+](=O)c1cc2ccoc2cc1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N(C(C)=CC(=C1)O)CC)=O	CCn1c(C)cc(O)cc1=O	6	[0, 1, 2, 4, 5, 6]
N1(C(C=CC=C1)=O)C2C=CC=CC=2	O=c1n(c2ccccc2)cccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1(C(CC(=N1)C)=O)C2C=CC=CC=2	CC1=NN(c2ccccc2)C(=O)C1	6	[7, 8, 9, 10, 11, 12]
O=C1CCCC(O)CCC1	OC1CCCC(=O)CCC1	0	[]
C1(=C(C=CS1)O)C(=O)OC	COC(=O)c1sccc1O	5	[0, 1, 2, 3, 4]
C1(OC2C=CC=CC(C=1)=2)C(=O)C	CC(=O)c1oc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N=C(N)SC=1)C(F)(F)F	Nc1scc(C(F)(F)F)n1	5	[0, 1, 2, 4, 5]
C1(SC(C)=CN1)=O	Cc1sc(=O)[nH]c1	5	[0, 1, 2, 4, 5]
C1(NC(C)=CS1)=S	Cc1[nH]c(=S)sc1	5	[0, 1, 2, 4, 5]
C1(SC(N)=NC=1C)[N+]([O-])=O	Cc1nc(N)sc1[N+](=O)[O-]	5	[0, 1, 2, 4, 5]
C12N(C=CN=1)C=CS2	s1ccn2c1ncc2	8	[0, 1, 2, 3, 4, 5, 6, 7]
C1(NC(C)=C(S1)C)=S	Cc1[nH]c(=S)sc1C	5	[0, 1, 2, 4, 5]
C1(N(C(C)=CS1)C)=S	Cn1c(C)csc1=S	5	[0, 1, 2, 4, 5]
C1(=NC=C(S1)C)NC	CNc1sc(C)cn1	5	[0, 1, 2, 3, 4]
N1=C(SC=C1C)NC	CNc1scc(C)n1	5	[0, 1, 2, 3, 4]
N1=C(SC=C1CC(=O)NN)N	NNC(=O)Cc1csc(N)n1	5	[0, 1, 2, 3, 4]
C1(=C(N=C(S1)N)C)C(=O)NN	Cc1nc(N)sc1C(=O)NN	5	[0, 1, 2, 3, 4]
C(N1CCOCC1)(=S)N	NC(=S)N1CCOCC1	0	[]
C1(SC(Br)=C(N=1)C)NC(=O)CCl	Cc1nc(NC(=O)CCl)sc1Br	5	[0, 1, 2, 4, 5]
[N+]12=C(NC(=C1)C)SC=C2	Cc1[nH]c2scc[n+]2c1	8	[0, 1, 2, 3, 4, 6, 7, 8]
C1(N(C(=O)CCl)C)=NC=CS1	CN(C(=O)CCl)c1sccn1	5	[0, 7, 8, 9, 10]
C1(=NC=C(S1)C)NC(=O)CCl	Cc1sc(NC(=O)CCl)nc1	5	[0, 1, 2, 3, 4]
C1(=NC=C(S1)C)C(=O)OC	COC(=O)c1sc(C)cn1	5	[0, 1, 2, 3, 4]
C1(=NC=C(S1)CC)NC	CCc1sc(NC)nc1	5	[0, 1, 2, 3, 4]
[N+]1(=C(SC=C1)N(C)C)C	CN(C)c1scc[n+]1C	5	[0, 1, 2, 3, 4]
C1(SC(N(C)C)=NC=1)C(C(Cl)(Cl)Cl)=O	CN(C)c1sc(C(=O)C(Cl)(Cl)Cl)cn1	5	[0, 1, 2, 6, 7]
C1(NC(C(Cl)Cl)=O)=NC=C(S1)CC	CCc1sc(NC(=O)C(Cl)Cl)nc1	5	[0, 7, 8, 9, 10]
[N+]12=C(NC(=C1)C)SC=C2C	Cc1[nH]c2scc(C)[n+]2c1	8	[0, 1, 2, 3, 4, 6, 7, 8]
[N+]1(=C2N(C=CS2)C=C1C)C	Cc1cn2ccsc2[n+]1C	8	[0, 1, 2, 3, 4, 5, 6, 7]
N1C(=CSC=1N)C(C)(C)C	CC(C)(C)c1csc(N)n1	5	[0, 1, 2, 3, 4]
C1(SC(Br)=C(N=1)C(C)(C)C)NC(=O)CCl	CC(C)(C)c1nc(NC(=O)CCl)sc1Br	5	[0, 1, 2, 4, 5]
C1(=NC(C(C)(C)C)=CS1)NC(C(Cl)Cl)=O	ClC(Cl)C(=O)Nc1scc(C(C)(C)C)n1	5	[0, 1, 2, 7, 8]
C1(=NC(C(C)(C)C)=CS1)NC(=O)CCl	CC(C)(C)c1csc(NC(=O)CCl)n1	5	[0, 1, 2, 7, 8]
C1(=NC=C(S1)CC2=CC=CC=C2)NC(=O)CCl	ClCC(=O)Nc1sc(Cc2ccccc2)cn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N1=C(SC(=C1C2=CC=C(Br)C=C2)C=O)N(C)C	CN(C)c1sc(C=O)c(c2ccc(Br)cc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
C1(=NC(C(C)(C)C)=C(S1)C=O)N(C2C=CC=CC=2)C	CN(c1ccccc1)c1sc(C=O)c(C(C)(C)C)n1	11	[0, 1, 2, 7, 8, 12, 13, 14, 15, 16, 17]
N1C2=C(CCC2)C3=C1C=CC=C3	C1Cc2[nH]c3ccccc3c2C1	9	[0, 1, 2, 6, 7, 8, 9, 10, 11]
C1(=NC=CS1)N(OC(=O)C)C	CN(OC(=O)C)c1sccn1	5	[0, 1, 2, 3, 4]
C12[C@@H]([C@@H](Cl)CC=1C=CC=C2)O	O[C@@H]1[C@@H](Cl)Cc2ccccc12	6	[0, 7, 8, 9, 10, 11]
C12C(=C(C(NN)=CC=1CCC(O2)(C)C)C)C	Cc1c(C)c2OC(C)(C)CCc2cc1NN	6	[0, 1, 2, 3, 6, 7]
C1(N(C)C)C=CC(=CC=1)Br	CN(C)c1ccc(Br)cc1	6	[0, 4, 5, 6, 7, 8]
C1(=C(Cl)C=CC=C1)CO	OCc1ccccc1Cl	6	[0, 1, 3, 4, 5, 6]
C1(SC(C2=CN=C(C3SC(B(O)O)=CC=3)C=C2)=CC=1)B(O)O	OB(O)c1ccc(c2cnc(c3ccc(B(O)O)s3)cc2)s1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1(C(C(=O)O)CCC(C1C)=O)(C)C	CC1C(C)(C)C(C(=O)O)CCC1=O	0	[]
C1(C(OCC=1OC)=O)Br	COC1=C(Br)C(=O)OC1	0	[]
C1(C#N)=C(C=C(C(=C1)Br)C#N)Br	N#Cc1cc(Br)c(C#N)cc1Br	6	[0, 3, 4, 5, 6, 7]
C1(C(N(C)C)=O)C(=CC(=C(C=1)Br)C(N(C)C)=O)Br	CN(C)C(=O)c1cc(Br)c(C(=O)N(C)C)cc1Br	6	[0, 6, 7, 8, 9, 10]
C1=C(OCC2=CC=CC=C2)C=CC=C1O	Oc1cc(OCc2ccccc2)ccc1	12	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C(=C(C1=CC=CC=C1)C2=CC=CC=C2)(C(=O)O)F	OC(=O)C(=C(c1ccccc1)c1ccccc1)F	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C2=C(C=CC=C2)C3=C1C=CC=C3)=C(C(=O)O)F	OC(=O)C(=C1c2ccccc2c2ccccc12)F	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(C2C=C(C3N(C=CC=3)C)C=C(C4N(C=CC=4)C)C=2)N(C=CC=1)C	Cn1cccc1c1cc(c2cccn2C)cc(c2cccn2C)c1	21	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22]
C1(N(C=CC=1)C)C2C=C(C3N(C=CC=3)C)C=CC=2	Cn1cccc1c1cccc(c2cccn2C)c1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17]
C1(C(=CC=C(C=1)C=O)O)OC	COc1cc(C=O)ccc1O	6	[0, 1, 2, 3, 4, 5]
[N+]1(=CC(C(=O)N)=CC=C1)CC2C=CC=CC=2	NC(=O)c1c[n+](Cc2ccccc2)ccc1	12	[0, 1, 2, 6, 7, 8, 10, 11, 12, 13, 14, 15]
N1C(=NN=C1C)S	Cc1[nH]c(S)nn1	5	[0, 1, 2, 3, 4]
N1C(N)=CC=CC=1Br	Nc1cccc(Br)n1	6	[0, 1, 3, 4, 5, 6]
N1=C(SC2C=CC=CC=2)C=CC=C1SC3C=CC=CC=3	c1ccc(Sc2cccc(Sc3ccccc3)n2)cc1	18	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
C12C(NC=NC=1C=CC([N+]([O-])=O)=C2)=O	[O-][N+](=O)c1ccc2nc[nH]c(=O)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12]
C1(=C(N=C(O)C(=C1)C(=O)OCC)O)C(=O)OCC	CCOC(=O)c1cc(C(=O)OCC)c(O)nc1O	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C)C=CC=1Cl)Cl	Cc1ccc(Cl)nc1Cl	6	[0, 1, 2, 4, 5, 6]
C1(N=CC=C(C=1)C2C=CC=CC=2)N	Nc1nccc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(=C(Cl)C=C(C=1)Cl)O	Oc1ncc(Cl)cc1Cl	6	[0, 1, 2, 4, 5, 6]
C1(=NN=CN=N1)N	Nc1nncnn1	6	[0, 1, 2, 3, 4, 5]
N1C(=NN=CC=1O)N	Nc1nncc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NN=C(C)N=N1)N	Cc1nnc(N)nn1	6	[0, 1, 2, 3, 5, 6]
C1(C=C([N+]([O-])=O)SC=1Cl)[N+]([O-])=O	[O-][N+](=O)c1sc(Cl)c([N+](=O)[O-])c1	5	[0, 1, 2, 6, 7]
N1C(=C([N+]([O-])=O)C=NC=1Cl)Cl	[O-][N+](=O)c1cnc(Cl)nc1Cl	6	[0, 1, 2, 6, 7, 8]
N1C(=C(Cl)N=CC=1Cl)Cl	Clc1cnc(Cl)c(Cl)n1	6	[0, 1, 2, 4, 5, 6]
C1(C(=C(I)NC=1I)I)I	Ic1[nH]c(I)c(I)c1I	5	[0, 1, 2, 4, 5]
N1=NC(Br)=CC=C1Br	Brc1ccc(Br)nn1	6	[0, 1, 2, 4, 5, 6]
C1(C(NN=CC=1Cl)=O)Cl	Clc1cn[nH]c(=O)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(C(NC(NC1=O)=O)=O)(Cl)Cl	O=C1NC(=O)C(Cl)(Cl)C(=O)N1	0	[]
N1C(=CC(=NC=1)O)Cl	Oc1ncnc(Cl)c1	6	[0, 1, 2, 3, 4, 5]
N1=CN=CC(=C1)I	Ic1cncnc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(N=C(C=CC=1N)Cl)[O-]	Nc1ccc(Cl)n[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
C1(N=CC=NC=1)[O-]	[O-]c1nccnc1	6	[0, 1, 2, 3, 4, 5]
N1N=CC=C(C=1)O	Oc1ccnnc1	6	[0, 1, 2, 3, 4, 5]
N1NC(Br)=CC=1C	Cc1cc(Br)[nH]n1	5	[0, 1, 2, 4, 5]
N1N=CC=C(C=1)N	Nc1ccnnc1	6	[0, 1, 2, 3, 4, 5]
N1=C(NC=CC1=O)N	Nc1[nH]ccc(=O)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=C(O)C=C1N)O	Nc1cc(O)nc(O)n1	6	[0, 1, 2, 3, 5, 6]
C1(N=C(CC)NN=1)N=[N+]=[N-]	CCc1[nH]nc(N=[N+]=[N-])n1	5	[0, 1, 2, 5, 6]
C1(=NN=C(CC)N=N1)N	CCc1nnc(N)nn1	6	[0, 1, 2, 3, 6, 7]
N1C(=C([N+]([O-])=O)C=NC=1NN)NN	NNc1ncc([N+](=O)[O-])c(NN)n1	6	[0, 1, 2, 6, 7, 8]
N1=C(C=C(N=C1)NN)NN	NNc1ncnc(NN)c1	6	[0, 1, 2, 3, 4, 5]
N1(C(=NN=C1CC)NN)N	CCc1nnc(NN)n1N	5	[0, 1, 2, 3, 4]
N1C(=C(C(Br)=C(C=1Br)Br)Br)Br	Brc1nc(Br)c(Br)c(Br)c1Br	6	[0, 1, 2, 3, 5, 6]
C1(C(=C(Br)C=NC=1Br)Br)Br	Brc1cnc(Br)c(Br)c1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(Br)C(=CC=1Br)Br)Br	Brc1cc(Br)c(Br)c(Br)n1	6	[0, 1, 2, 4, 5, 6]
N1C(=C(Br)C=C(C=1Br)Br)Br	Brc1cc(Br)c(Br)nc1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(Cl)C=C(C=1)Cl)Br	Clc1cnc(Br)c(Cl)c1	6	[0, 1, 2, 4, 5, 6]
N1C(=C(Br)C=C(C=1)Br)Cl	Clc1ncc(Br)cc1Br	6	[0, 1, 2, 4, 5, 6]
C1(=C(N=CC=C1Br)Br)Cl	Clc1c(Br)ccnc1Br	6	[0, 1, 2, 3, 4, 5]
C1(C(Br)=CN=CC=1Br)Cl	Clc1c(Br)cncc1Br	6	[0, 1, 3, 4, 5, 6]
[N+](C1=CC(Br)=C(N=C1)Br)([O-])=O	[O-][N+](=O)c1cnc(Br)c(Br)c1	6	[1, 2, 3, 5, 6, 7]
C1([N+]([O-])=O)C=C([N+]([O-])=CC=1Br)Br	[O-][N+](=O)c1cc(Br)[n+]([O-])cc1Br	6	[0, 4, 5, 6, 8, 9]
C1(=C(N=CC=C1Br)Br)Br	Brc1ccnc(Br)c1Br	6	[0, 1, 2, 3, 4, 5]
N1C(=C(Br)C=C(C=1)Br)Br	Brc1cnc(Br)c(Br)c1	6	[0, 1, 2, 4, 5, 6]
C1C(=C(Br)C=NC=1Br)Br	Brc1cc(Br)c(Br)cn1	6	[0, 1, 2, 4, 5, 6]
C1(N=CC(Cl)=CC=1Cl)[O-]	[O-]c1ncc(Cl)cc1Cl	6	[0, 1, 2, 3, 5, 6]
C12=C([N-]C=N1)N=CN=C2Cl	Clc1ncnc2[n-]cnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(Br)=CC=C(C=1)Cl	Clc1ccc(Br)nc1	6	[0, 1, 3, 4, 5, 6]
C1(N=CC=CC=1Br)Cl	Clc1ncccc1Br	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Br)C(=CC=1)Cl)[O-]	[O-][n+]1ccc(Cl)c(Br)c1	6	[0, 1, 2, 4, 5, 6]
[N+](C1=NC(Br)=CC=C1)([O-])=O	[O-][N+](=O)c1cccc(Br)n1	6	[1, 2, 3, 5, 6, 7]
[N+](C1C(=C[N+](=CC=1)[O-])Br)([O-])=O	[O-][n+]1ccc([N+](=O)[O-])c(Br)c1	6	[1, 2, 3, 4, 5, 6]
N1=C(C(N)=C(C=C1Br)Br)Cl	Nc1c(Cl)nc(Br)cc1Br	6	[0, 1, 2, 4, 5, 6]
C1(N=CC=CC=1Br)Br	Brc1cccnc1Br	6	[0, 1, 2, 3, 4, 5]
[N+]1(=C(Br)C=CC=C1Br)[O-]	[O-][n+]1c(Br)cccc1Br	6	[0, 1, 3, 4, 5, 6]
C1(C(=C(Br)C=NC=1O)O)Br	Oc1ncc(Br)c(O)c1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(Br)C=C(C=1Br)Br)N	Nc1nc(Br)c(Br)cc1Br	6	[0, 1, 2, 4, 5, 6]
C1(C(Cl)=CN=CC=1Cl)O	Oc1c(Cl)cncc1Cl	6	[0, 1, 3, 4, 5, 6]
N1C(I)=CC=C(C=1)I	Ic1ccc(I)nc1	6	[0, 1, 3, 4, 5, 6]
C1(C(I)=CC=NC=1)I	Ic1ccncc1I	6	[0, 1, 3, 4, 5, 6]
[N+](C1C=C([N+]([O-])=O)C=NC=1)([O-])=O	[O-][N+](=O)c1cncc([N+](=O)[O-])c1	6	[1, 2, 3, 7, 8, 9]
[N+]1(C(=C([N+]([O-])=O)C=C(C=1)[N+]([O-])=O)O)[O-]	[O-][N+](=O)c1cc([N+](=O)[O-])c(O)[n+]([O-])c1	6	[0, 1, 2, 6, 7, 8]
C1(=C(N=CN=C1C)Cl)Br	Cc1ncnc(Cl)c1Br	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC=NC=1OC)Cl)Br	COc1ncnc(Cl)c1Br	6	[0, 1, 2, 3, 4, 5]
C1C(=C(F)C=NC=1Br)N	Nc1cc(Br)ncc1F	6	[0, 1, 2, 4, 5, 6]
N1=CC=C(Br)C=C1	Brc1ccncc1	6	[0, 1, 2, 3, 5, 6]
C1=C(N=CC=C1Br)O	Oc1nccc(Br)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CC=C1O)O)Br	Oc1ccnc(O)c1Br	6	[0, 1, 2, 3, 4, 5]
N1C=CC(Cl)=CC=1	Clc1ccncc1	6	[0, 1, 2, 3, 5, 6]
N1=C(C=CCC1=O)Cl	ClC1=NC(=O)CC=C1	0	[]
C1(=NC(/C=N/O)=CC=N1)Cl	O/N=C/c1ccnc(Cl)n1	6	[0, 1, 2, 6, 7, 8]
C1=C(C(N)=CN=C1Cl)Cl	Nc1cnc(Cl)cc1Cl	6	[0, 1, 2, 4, 5, 6]
N1C(=C(N)C=CC=1I)I	Nc1ccc(I)nc1I	6	[0, 1, 2, 4, 5, 6]
[N+](C1=C[N+]([O-])=CC=C1O)([O-])=O	[O-][n+]1ccc(O)c([N+](=O)[O-])c1	6	[1, 2, 3, 5, 6, 7]
N1C(N)=CC=CC=1Cl	Nc1cccc(Cl)n1	6	[0, 1, 3, 4, 5, 6]
C1(C(=NC=NC=1C)O)Cl	Cc1ncnc(O)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(C(N)=CC=NC=1)F	Nc1ccncc1F	6	[0, 1, 3, 4, 5, 6]
C1(=C(N=CN=C1C)O)I	Cc1ncnc(O)c1I	6	[0, 1, 2, 3, 4, 5]
N1C(=CC=C(C=1)O)O	Oc1ccc(O)nc1	6	[0, 1, 2, 3, 4, 5]
N1(C(C=CC=C1)=O)O	On1ccccc1=O	6	[0, 1, 2, 3, 4, 5]
[N+]1([O-])=CC=C([O-])C=C1	[O-]c1cc[n+]([O-])cc1	6	[0, 2, 3, 4, 6, 7]
S(C1=NC=CC=C1)([O-])(=O)=O	[O-]S(=O)(=O)c1ncccc1	6	[1, 2, 3, 4, 5, 6]
S(C1=CN=CC=C1)([O-])(=O)=O	[O-]S(=O)(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
S(C1C=[N+]([O-])C=CC=1)([O-])(=O)=O	[O-][n+]1cccc(S(=O)(=O)[O-])c1	6	[1, 2, 3, 5, 6, 7]
N1C(=NC=CC=1O)SC	CSc1nccc(O)n1	6	[0, 1, 2, 3, 4, 5]
[N+](NC1=CC=NC=C1)([O-])=O	[O-][N+](=O)Nc1ccncc1	6	[2, 3, 4, 5, 6, 7]
C1=C(N=CC=C1NN)Br	NNc1ccnc(Br)c1	6	[0, 1, 2, 3, 4, 5]
C1(C(Br)=CN=CC=1)NN	NNc1ccncc1Br	6	[0, 1, 3, 4, 5, 6]
C1C(=C(N)C=NC=1Cl)N	Nc1cnc(Cl)cc1N	6	[0, 1, 2, 4, 5, 6]
N1(C(C=CN=C1)=O)C	Cn1c(=O)ccnc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(N)=CC=CC=1)[O-]	Nc1cccc[n+]1[O-]	6	[0, 1, 3, 4, 5, 6]
[N+]1(C=C(N)C=CC=1)[O-]	Nc1ccc[n+]([O-])c1	6	[0, 1, 2, 4, 5, 6]
N1C(=CC=NC=1C)O	Cc1nccc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1(=NC=CC=N1)OC	COc1ncccn1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C)C=NC=1S)O	Cc1cnc(S)nc1O	6	[0, 1, 2, 4, 5, 6]
N1C(=CC=NC=1CS)O	Oc1ccnc(CS)n1	6	[0, 1, 2, 3, 4, 5]
[N+]1(N=C(OC)C=CC=1)[O-]	COc1ccc[n+]([O-])n1	6	[0, 1, 2, 5, 6, 7]
N1(NC(C=CC1=O)=O)C	Cn1[nH]c(=O)ccc1=O	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(=C[N+](=CC=1)[O-])C)[O-]	Cc1c[n+]([O-])cc[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
N1N=C(C)C=CC=1S	Cc1ccc(S)nn1	6	[0, 1, 2, 4, 5, 6]
C1(C(=C([N+]([O-])=O)C(=NC=1N)N)N)[N+]([O-])=O	Nc1nc(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
C1(N(C=CN=1)C)CCl	Cn1ccnc1CCl	5	[0, 1, 2, 3, 4]
C1(=C(N=C(N=C1Cl)C)N)N	Cc1nc(N)c(N)c(Cl)n1	6	[0, 1, 2, 3, 4, 5]
[N+]1(=CC=NC=C1)C	C[n+]1ccncc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(OC)C=CC=1)[O-]	COc1ccc[n+]([O-])c1	6	[0, 1, 2, 5, 6, 7]
C1(=NC=CC=N1)NC	CNc1ncccn1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(N)N=CC=1)C	C[n+]1ccnc(N)c1	6	[0, 1, 2, 4, 5, 6]
N1(C(=CN=C1)OC)C	COc1cncn1C	5	[0, 1, 2, 3, 4]
C1(=C(N=CN=C1N)SC)N	CSc1ncnc(N)c1N	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CC=C1)Br)C#N	Brc1ncccc1C#N	6	[0, 1, 2, 3, 4, 5]
N#CC1N=CC(Br)=CC=1	Brc1ccc(C#N)nc1	6	[2, 3, 4, 5, 7, 8]
C(C1=NC(Cl)=CC=C1)(Cl)(Cl)Cl	Clc1cccc(C(Cl)(Cl)Cl)n1	6	[1, 2, 3, 5, 6, 7]
N1C(C(=O)O)=CC=C(C=1)Br	OC(=O)c1ccc(Br)cn1	6	[0, 1, 5, 6, 7, 8]
C1(=NC([N+]([O-])=O)=C(C=C1Br)OC)[N+]([O-])=O	COc1cc(Br)c([N+](=O)[O-])nc1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
N1C(=C(CBr)C=CC=1Br)Br	BrCc1ccc(Br)nc1Br	6	[0, 1, 2, 5, 6, 7]
C1(C(=O)N)=C(N=CC=C1)Br	NC(=O)c1cccnc1Br	6	[0, 4, 5, 6, 7, 8]
C(C1C=C(Br)N=CC=1)(=O)N	NC(=O)c1ccnc(Br)c1	6	[1, 2, 3, 5, 6, 7]
[N+]1(C(=CC([N+]([O-])=O)=C(C=1)C)Br)[O-]	Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]	6	[0, 1, 2, 3, 7, 8]
[N+](C1=C(N=C(C=C1)Cl)C)([O-])=O	Cc1nc(Cl)ccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C12=C(N=C(N=C1Cl)C)NC=N2	Cc1nc(Cl)c2nc[nH]c2n1	9	[0, 1, 2, 3, 4, 5, 8, 9, 10]
C12=C(NC(=N1)C)N=CN=C2Cl	Cc1[nH]c2ncnc(Cl)c2n1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C12N=CN(C=1N=CN=C2Cl)C	Cn1cnc2c(Cl)ncnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C1=CN=CC=C1)([O-])=O	[O-]C(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
C1(C([O-])=O)=C(N=CC=C1)O	[O-]C(=O)c1cccnc1O	6	[0, 4, 5, 6, 7, 8]
C1(C(=O)O)C(=CC=NC=1)O	OC(=O)c1cnccc1O	6	[0, 4, 5, 6, 7, 8]
C1(C([O-])=O)=C(C=CN=C1)O	[O-]C(=O)c1cnccc1O	6	[0, 4, 5, 6, 7, 8]
C1(=C(C=C(N=C1)O)O)C(=O)O	OC(=O)c1cnc(O)cc1O	6	[0, 1, 2, 3, 4, 5]
N1C=C(C=C(C=1)OC)Br	COc1cncc(Br)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(=CC(=CC=C1C)Br)[O-]	Cc1ccc(Br)c[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Br)C(=CC=1)C)[O-]	Cc1cc[n+]([O-])cc1Br	6	[0, 1, 2, 4, 5, 6]
N1(C(=CC=CC1=O)Br)C	Cn1c(Br)cccc1=O	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C=C(C=1)OC)Br)[O-]	COc1cc(Br)c[n+]([O-])c1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(NC)C=CC=1Br)Br	CNc1ccc(Br)nc1Br	6	[0, 1, 2, 5, 6, 7]
[N+]1(=CC(=CC=C1C)Cl)[O-]	Cc1ccc(Cl)c[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
[N+]1(N=C(C=CC=1NC(=O)C)Cl)[O-]	CC(=O)Nc1ccc(Cl)n[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Cl)C=C(C=1)Cl)C	C[n+]1cc(Cl)cc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
C1(N=CC=CC=1OC)I	COc1cccnc1I	6	[0, 1, 2, 3, 4, 5]
[N+](C1N=CC(C)=CC=1)([O-])=O	Cc1ccc([N+](=O)[O-])nc1	6	[1, 2, 3, 4, 6, 7]
[N+](C1=C(N=CC=C1OC)O)([O-])=O	COc1ccnc(O)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
N1(C2=C(C=NC=N2)N=C1)C	Cn1cnc2cncnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=C(N=C(NC1=O)C)NC=N2	Cc1[nH]c(=O)c2nc[nH]c2n1	9	[0, 1, 2, 3, 4, 5, 8, 9, 10]
N1C(Br)=CC=C(C=1)NC	CNc1ccc(Br)nc1	6	[0, 1, 3, 4, 5, 6]
C1(=C(N=CN=C1OC)OC)Br	COc1ncnc(OC)c1Br	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Cl)C=CC=1)C	C[n+]1cccc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
N1C(=CC(=NC=1C)C)Cl	Cc1cc(Cl)nc(C)n1	6	[0, 1, 2, 3, 4, 5]
N1(C(C(Cl)=CC(N1C)=O)=O)C	Cn1n(C)c(=O)c(Cl)cc1=O	6	[0, 1, 2, 4, 5, 6]
N1C=CC(OC)=CC=1	COc1ccncc1	6	[0, 1, 2, 3, 6, 7]
[N+]1(C(OC)=CC=CC=1)[O-]	COc1cccc[n+]1[O-]	6	[0, 1, 4, 5, 6, 7]
N1=CC=C(SC)C=C1	CSc1ccncc1	6	[0, 1, 2, 3, 6, 7]
N1(C(=CN=C1)CC#N)C	Cn1cncc1CC#N	5	[0, 1, 2, 3, 4]
N(C(=O)C)C1N=CC=NC=1	CC(=O)Nc1nccnc1	6	[4, 5, 6, 7, 8, 9]
[N+]1(N=C(OC)C(=CC=1C)[N+]([O-])=O)[O-]	COc1n[n+]([O-])c(C)cc1[N+](=O)[O-]	6	[0, 1, 2, 5, 6, 7]
[N+]1(C=C(Cl)N=CC=1)CC	CC[n+]1ccnc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
C1(N(C=CC=C1)C)=N	Cn1ccccc1=N	6	[0, 1, 2, 3, 4, 5]
N1(C=CC(=N)C=C1)C	Cn1ccc(=N)cc1	6	[0, 1, 2, 3, 5, 6]
[N+]1(=CC(N)=CC=C1C)[O-]	Cc1ccc(N)c[n+]1[O-]	6	[0, 1, 2, 4, 5, 6]
[N+]1(C=NC(C)=CC=1C)[O-]	Cc1cc(C)[n+]([O-])cn1	6	[0, 1, 2, 3, 5, 6]
N1N=C(C=C(C=1C)O)C	Cc1cc(O)c(C)nn1	6	[0, 1, 2, 3, 4, 5]
N1(C(N(C)C=CC1=S)=O)C	Cn1ccc(=S)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
N1=C(N=CC=C1OCC)[O-]	CCOc1ccnc([O-])n1	6	[0, 1, 2, 3, 4, 5]
N1N=C(C=CC=1OC)OC	COc1ccc(OC)nn1	6	[0, 1, 2, 3, 4, 5]
N1=C(C(=CN=C1CS)C)O	Cc1cnc(CS)nc1O	6	[0, 1, 2, 3, 4, 5]
N1(C(N(C)C=CC1=S)=S)C	Cn1ccc(=S)n(C)c1=S	6	[0, 1, 2, 4, 5, 6]
C1([N+](=CC=CN1C)C)=O	Cn1ccc[n+](C)c1=O	6	[0, 1, 2, 3, 4, 5]
N1(C=[N+](C=CC1=O)C)C	Cn1c(=O)cc[n+](C)c1	6	[0, 1, 2, 3, 4, 5]
N1C=C(OCC)C=CC=1	CCOc1cccnc1	6	[0, 1, 2, 6, 7, 8]
N1=C(N=CC=C1N)OCC	CCOc1nccc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1(C(NC(NC)=CC1=O)=O)C	CNc1[nH]c(=O)n(C)c(=O)c1	6	[0, 1, 2, 3, 6, 7]
N1=C(N(C)C(C=C1N)=O)OC	COc1nc(N)cc(=O)n1C	6	[0, 1, 2, 4, 5, 6]
[N+]1(C=C(N)N=CC=1)CC	CC[n+]1ccnc(N)c1	6	[0, 1, 2, 4, 5, 6]
C1(C(=NC(CS)=NC=1CS)N)N	SCc1nc(N)c(N)c(CS)n1	6	[0, 1, 2, 3, 6, 7]
C1(C(=C(I)C=C(C=1)I)I)C([O-])=O	[O-]C(=O)c1c(I)c(I)cc(I)c1	6	[0, 1, 2, 4, 5, 6]
C1(C(=CC(=C(C=1)I)I)I)C([O-])=O	[O-]C(=O)c1cc(I)c(I)cc1I	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)O)C(Br)=CC=CC=1Br	OC(=O)c1c(Br)cccc1Br	6	[0, 4, 6, 7, 8, 9]
N#CC1C(=CC(=CC=1)Cl)O	Oc1cc(Cl)ccc1C#N	6	[2, 3, 4, 5, 6, 7]
[N+](C1C=C(C(=O)O)C(=CC=1)I)([O-])=O	[O-][N+](=O)c1ccc(I)c(C(=O)O)c1	6	[1, 2, 3, 7, 8, 9]
C1(C(Br)=CC=CC=1Br)CCl	ClCc1c(Br)cccc1Br	6	[0, 1, 3, 4, 5, 6]
C1(=C(C=C(C=O)C=C1Br)Br)N	Nc1c(Br)cc(C=O)cc1Br	6	[0, 1, 2, 3, 6, 7]
C1(=C([N+]([O-])=O)C=C(C([N+]([O-])=O)=C1)C)[N+]([O-])=O	Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	6	[0, 1, 5, 6, 7, 11]
C1(C(=C(Br)C=NC=1Br)OCC)Br	CCOc1c(Br)cnc(Br)c1Br	6	[0, 1, 2, 4, 5, 6]
N1=C(C(=CC(=C1OCC)Br)Br)Br	CCOc1nc(Br)c(Br)cc1Br	6	[0, 1, 2, 3, 4, 5]
C1(I)=CC=C(C=C1)CCl	ClCc1ccc(I)cc1	6	[0, 2, 3, 4, 5, 6]
N#CC1C(=CC=NC=1)C	Cc1ccncc1C#N	6	[2, 3, 4, 5, 6, 7]
C1(NNC2=C1C=CC=C2)=O	O=c1[nH][nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(N=CC=C1OCC)Br)Cl	CCOc1ccnc(Br)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1([N+]([O-])=O)C=C(C(=O)N(C=1)CC)Br	CCn1cc([N+](=O)[O-])cc(Br)c1=O	6	[0, 4, 5, 6, 8, 9]
[N+](C1=C(N=C(C=C1)OCC)Br)([O-])=O	CCOc1ccc([N+](=O)[O-])c(Br)n1	6	[1, 2, 3, 4, 5, 6]
N1=C(C(C)=CC(=C1C)Br)Br	Cc1cc(Br)c(C)nc1Br	6	[0, 1, 2, 4, 5, 6]
N1=C(C(Br)=CC(=C1C)Br)C	Cc1nc(C)c(Br)cc1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(C)C=C(C=1Br)C)Br	Cc1cc(C)c(Br)nc1Br	6	[0, 1, 2, 4, 5, 6]
C1=C(C(=CC(=C1Br)C)N)Br	Cc1cc(N)c(Br)cc1Br	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CC=C1OCC)Br)Br	CCOc1ccnc(Br)c1Br	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C=C(C=1)OCC)Br)Br	CCOc1cnc(Br)c(Br)c1	6	[0, 1, 2, 3, 4, 5]
C1C(=C(Br)C=NC=1Br)OCC	CCOc1cc(Br)ncc1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(C=CC=1OCC)Br)Br	CCOc1ccc(Br)c(Br)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(OCC)C=C(C=1)Br)Br	CCOc1cc(Br)cnc1Br	6	[0, 1, 2, 6, 7, 8]
C1(C(Br)=CN=CC=1Br)OCC	CCOc1c(Br)cncc1Br	6	[0, 1, 3, 4, 5, 6]
C1(C(=C(C=NC=1OCC)Br)O)Br	CCOc1ncc(Br)c(O)c1Br	6	[0, 1, 2, 3, 4, 5]
C1=C(N=CC=C(NC(=O)C)1)Cl	CC(=O)Nc1ccnc(Cl)c1	6	[0, 1, 2, 3, 4, 5]
S(C1C(=C(Cl)C=CC=1)C)(=O)(=O)N	Cc1c(Cl)cccc1S(=O)(=O)N	6	[1, 2, 3, 5, 6, 7]
C1C(=C(C=NC=1OCC)Cl)Cl	CCOc1cc(Cl)c(Cl)cn1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CC=C1OCC)Cl)Cl	CCOc1ccnc(Cl)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(C(=C(Cl)C=NC=1OC)OC)Cl	COc1ncc(Cl)c(OC)c1Cl	6	[0, 1, 2, 4, 5, 6]
C1(C(I)=CN=CC=1I)OCC	CCOc1c(I)cncc1I	6	[0, 1, 3, 4, 5, 6]
[N+]1(C=C(C#N)C=CC=1)C	C[n+]1cccc(C#N)c1	6	[0, 1, 2, 5, 6, 7]
N1(C=CC(C=C1)=O)OCC(=O)O	OC(=O)COn1ccc(=O)cc1	6	[0, 1, 2, 3, 4, 5]
C1(N=C([N+]([O-])=O)C=CC=1OCC)[N+]([O-])=O	CCOc1ccc([N+](=O)[O-])nc1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
C1=C(N=CC=C1Br)OCC	CCOc1nccc(Br)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(=C(Br)C=C(C=1)C)C)[O-]	Cc1cc(Br)c(C)[n+]([O-])c1	6	[0, 1, 2, 4, 5, 6]
C1=C(N=CC=C1OCC)Cl	CCOc1ccnc(Cl)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C(=O)O)C=CC=1)C	C[n+]1cccc(C(=O)O)c1	6	[0, 1, 2, 6, 7, 8]
C1(C(=O)N)C(=CC=NC=1)C	Cc1ccncc1C(=O)N	6	[0, 4, 5, 6, 7, 8]
C(NC1=CN=CC=C1)(=O)C	CC(=O)Nc1cccnc1	6	[2, 3, 4, 5, 6, 7]
[N+](C1=C(N=C(C=C1)C)C)([O-])=O	Cc1ccc([N+](=O)[O-])c(C)n1	6	[1, 2, 3, 4, 5, 6]
[N+](C1C=C(C)N=C(C=1)C)([O-])=O	Cc1cc([N+](=O)[O-])cc(C)n1	6	[1, 2, 3, 5, 6, 7]
N1C(NC(=O)C)=CC=CC=1O	CC(=O)Nc1nc(O)ccc1	6	[0, 1, 6, 7, 8, 9]
[N+]1(C(NC(=O)C)=CC=CC=1)[O-]	CC(=O)Nc1cccc[n+]1[O-]	6	[0, 1, 6, 7, 8, 9]
C1(NC(=O)C)=C(N=CC=C1O)O	CC(=O)Nc1c(O)ccnc1O	6	[0, 5, 6, 7, 8, 9]
[N+](C1C(=C[N+](=CC=1)[O-])CC)([O-])=O	CCc1c[n+]([O-])ccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1([N+]([O-])=O)N=CC(OC)=CC=1OC	COc1cnc([N+](=O)[O-])c(OC)c1	6	[0, 4, 5, 6, 9, 10]
N1C(=C(C=CC=1OCC)N)Br	CCOc1ccc(N)c(Br)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=CC=C(C=1)N(C)C)Cl	CN(C)c1ccc(Cl)nc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C(=O)N)C=CC=1)C	C[n+]1cccc(C(=O)N)c1	6	[0, 1, 2, 6, 7, 8]
[N+]1(C=CC(C(=O)N)=CC=1)C	C[n+]1ccc(C(=O)N)cc1	6	[0, 1, 2, 3, 7, 8]
[N+]1([O-])=CC=C(C=C1)CC	CCc1cc[n+]([O-])cc1	6	[0, 2, 3, 4, 5, 6]
[N+]1(C=C(C)C(=CC=1)OC)[O-]	COc1cc[n+]([O-])cc1C	6	[0, 1, 2, 4, 5, 6]
[N+](C1C(N(C)C)=CC=NC=1)([O-])=O	CN(C)c1ccncc1[N+](=O)[O-]	6	[1, 2, 6, 7, 8, 9]
[N+]1(C(C)=CC=CC=1)C	Cc1cccc[n+]1C	6	[0, 1, 3, 4, 5, 6]
[N+]1(C=CC(C)=CC=1)C	Cc1cc[n+](C)cc1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(C)=CC=1C)C	Cc1cc(C)nc(C)n1	6	[0, 1, 2, 3, 5, 6]
C1(C(=CC=NC=1)OCC)N	CCOc1ccncc1N	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(=NC(C)=CC=1C)C)[O-]	Cc1cc(C)[n+]([O-])c(C)n1	6	[0, 1, 2, 3, 5, 6]
C1(=C(NN=C1C)C)C(=O)C	CC(=O)c1c(C)[nH]nc1C	5	[0, 1, 2, 3, 4]
C1(N(C(C=C(N1C)C)=O)C)=O	Cn1c(C)cc(=O)n(C)c1=O	6	[0, 1, 2, 3, 4, 5]
N1=C(C(O)=CC(=N1)C)COC	COCc1nnc(C)cc1O	6	[0, 1, 2, 4, 5, 6]
N1(C(=NC=C1)C)CCC(=O)O	Cc1nccn1CCC(=O)O	5	[0, 1, 2, 3, 4]
N1=C(C(Br)=CC(=C1OCC)Br)OCC	CCOc1nc(OCC)c(Br)cc1Br	6	[0, 1, 2, 4, 5, 6]
[N+]1(C=NC(OC)=CC=1)CC	CC[n+]1ccc(OC)nc1	6	[0, 1, 2, 3, 6, 7]
[N+]1(C=NC(C)=CC=1C)C	Cc1cc(C)[n+](C)cn1	6	[0, 1, 2, 3, 5, 6]
#C1(C(=C[CH-]C=1C#N)C#N)C#N	N#CC1=C(C#N)C(C#N)=C[CH-]1	0	[]
C1(C(=C[CH-]C=1C#N)C#N)C#N	FAIL	5	[]
#C1(=C([CH-]C(=C1)C#N)C#N)C#N	N#CC1=CC(C#N)=C(C#N)[CH-]1	0	[]
C1(=C([CH-]C(=C1)C#N)C#N)C#N	FAIL	5	[]
C12=C(C(=CN=C1C=CC(=N2)Br)Br)Br	Brc1ccc2c(n1)c(Br)c(Br)cn2	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C2C(=NC(=CC=2)Br)C=CC=1[2H]	Brc1ccc2ncccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
[N+]1([C-](C#N)C#N)C=C(Br)C=CC=1	Brc1ccc[n+]([C-](C#N)C#N)c1	6	[0, 6, 7, 9, 10, 11]
N1C(=C(C=C2C=1C=CC=N2)Br)Br	Brc1cc2ncccc2nc1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C2C(=NC(=CC=2)Br)C=CC=1Br	Brc1ccc2nc(Br)ccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(=C2N=CC=CC2=NC=C1Br)Br	Brc1cnc2cccnc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
S1(C(=C(Br)C2=C1C=CC=C2)Br)(=O)=O	BrC1=C(Br)S(=O)(=O)c2ccccc12	6	[4, 5, 6, 7, 8, 9]
C12C(Br)=CN=CC1=CC=CN=2	Brc1cncc2cccnc12	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
S1(C=C(Br)C2=C1C=CC=C2)(=O)=O	BrC1=CS(=O)(=O)c2ccccc12	6	[4, 5, 6, 7, 8, 9]
[N+]1([C-](C#N)C#N)C=CC=CC=1	N#C[C-](C#N)[n+]1ccccc1	6	[0, 6, 7, 8, 9, 10]
[N+](C1=CC2=NC=NC(=C(C=C1)2)O)([O-])=O	[O-][N+](=O)c1ccc2c(O)ncnc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C(=O)OC)C(Br)=CC=CC=1Br	COC(=O)c1c(Br)cccc1Br	6	[0, 5, 7, 8, 9, 10]
N#CC1C(CCl)=CC=CC=1	ClCc1ccccc1C#N	6	[2, 3, 6, 7, 8, 9]
N1=C(C(=NC2=C1C=CC=C2)Cl)N	Nc1nc2ccccc2nc1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(/C=N/O)(C1=CC=C(F)C=C1)=O	O/N=C/C(=O)c1ccc(F)cc1	6	[4, 5, 6, 7, 9, 10]
N#CC1C=CC(CI)=CC=1	ICc1ccc(C#N)cc1	6	[2, 3, 4, 5, 8, 9]
C12N=CC=CC(=NC=CC=1O)2	Oc1c2c(cccn2)ncc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(C1N=CN=CC=1)(=O)OCC#C	O=C(OCC#C)c1ccncn1	6	[1, 2, 3, 4, 5, 6]
[N+](C1=CC=C(C(/C=N/O)=O)C=C1)([O-])=O	[O-][N+](=O)c1ccc(C(=O)/C=N/O)cc1	6	[1, 2, 3, 4, 10, 11]
C(=O)(COC1=C(Br)C=CC=C1)O	OC(=O)COc1ccccc1Br	6	[4, 5, 7, 8, 9, 10]
C1(=C(C=C(N=C1)Cl)Cl)C(=O)OCC	CCOC(=O)c1cnc(Cl)cc1Cl	6	[0, 1, 2, 3, 4, 5]
C(/C=N/O)(C1=CC=C(O)C=C1)=O	O/N=C/C(=O)c1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
N1=C(C=NC2=C1C=CC=C2)N	Nc1cnc2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=NC=NC=1C=CC(=C2)N)O	Nc1ccc2c(c1)c(O)ncn2	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=NC=NC=1O)C=C(C=C2)N	Nc1ccc2c(O)ncnc2c1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C1(=C(C([N+]([O-])=O)=CC(=C1C)[N+]([O-])=O)C)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C	6	[0, 1, 2, 6, 7, 8]
N1C(=CC(C(=O)O)=CC=1OCC)Br	CCOc1cc(C(=O)O)cc(Br)n1	6	[0, 1, 2, 3, 7, 8]
C1(=C(C(Cl)=C(N=C1)O)O)C(=O)OCC	CCOC(=O)c1cnc(O)c(Cl)c1O	6	[0, 1, 2, 4, 5, 6]
N1N(C=C2C=1C=CC=C2)C	Cn1nc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N#CC1=C(C=C(N=C1)C)C	Cc1cc(C)c(C#N)cn1	6	[2, 3, 4, 5, 6, 7]
C(=N/O)(/C=N/O)C1=CC=C(O)C=C1	O/N=C/C(=N/O)c1ccc(O)cc1	6	[6, 7, 8, 9, 11, 12]
C1(C(=C(N=C(C=1Br)C)C)Br)C	Cc1nc(C)c(Br)c(C)c1Br	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)O)=C(C=C(N=C1)C)C	Cc1cc(C)c(C(=O)O)cn1	6	[0, 4, 5, 6, 7, 8]
C1(=C(N=C(C)C=C1C)O)C(=O)O	Cc1cc(C)c(C(=O)O)c(O)n1	6	[0, 1, 2, 3, 5, 6]
C1(C(=O)OCC)C(=CC=NC=1)O	CCOC(=O)c1cnccc1O	6	[0, 6, 7, 8, 9, 10]
N#CCNC1C(N)=CC=CC=1	Nc1ccccc1NCC#N	6	[4, 5, 7, 8, 9, 10]
N1=C(N2CCOCC2)N=CC=C1I	Ic1ccnc(N2CCOCC2)n1	6	[0, 1, 8, 9, 10, 11]
N(C1N=CC=C(C=1)C)C(=O)C	CC(=O)Nc1nccc(C)c1	6	[1, 2, 3, 4, 5, 6]
N(C(=O)OCC)C1=NC=CC=C1	CCOC(=O)Nc1ncccc1	6	[6, 7, 8, 9, 10, 11]
C1([N+]([O-])=O)N=CC(OCC)=CC=1OC	CCOc1cnc([N+](=O)[O-])c(OC)c1	6	[0, 4, 5, 6, 10, 11]
C1=C(N=CN=C1Br)C(C)(C)C	CC(C)(C)c1ncnc(Br)c1	6	[0, 1, 2, 3, 4, 5]
C(=N)(SCC1=CC=CC=C1)N	NC(=N)SCc1ccccc1	6	[4, 5, 6, 7, 8, 9]
C1(C(=O)N)=C[N+](=CC=C1C)C	Cc1cc[n+](C)cc1C(=O)N	6	[0, 4, 5, 6, 7, 8]
[N+]1(C(=C(C)C=CC=1)C)C	Cc1ccc[n+](C)c1C	6	[0, 1, 2, 4, 5, 6]
[N+]1(C(=CC=C(C=1)C)C)C	Cc1ccc(C)[n+](C)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(=C(C=CC=C1C)C)C	Cc1cccc(C)[n+]1C	6	[0, 1, 2, 3, 4, 5]
[N+]1(=CC(C)=CC(=C1)C)C	Cc1cc(C)c[n+](C)c1	6	[0, 1, 2, 4, 5, 6]
[N+]1(C(=CC(=CC=1)OC)C)C	COc1cc[n+](C)c(C)c1	6	[0, 1, 2, 3, 4, 5]
N1C(NC(C(C)(C)C)=CC1=O)=S	CC(C)(C)c1[nH]c(=S)[nH]c(=O)c1	6	[0, 1, 2, 3, 8, 9]
C1(=NC(O)=CC(=N1)O)C(C)(C)C	Oc1cc(O)nc(C(C)(C)C)n1	6	[0, 1, 2, 4, 5, 6]
N1=C(N=C(C(C)(C)C)C=C1O)O	Oc1cc(C(C)(C)C)nc(O)n1	6	[0, 1, 2, 3, 8, 9]
N1=C([N+](CC)=CC=C1OC)OC	CC[n+]1ccc(OC)nc1OC	6	[0, 1, 2, 5, 6, 7]
C1C(=NC=NC=1N)C(C)(C)C	CC(C)(C)c1ncnc(N)c1	6	[0, 1, 2, 3, 4, 5]
N#CC1C=C(C#N)C=C(C#N)C=1	N#Cc1cc(C#N)cc(C#N)c1	6	[2, 3, 4, 7, 8, 11]
C1(=C(N=C2C=CC=CC(=C1Br)2)Br)Br	Brc1nc2ccccc2c(Br)c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C2C=CC=CC(=C(C=1)Br)2)Cl	Clc1ncc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+](C1C2=NC=C(Br)C=C2C=CC=1)([O-])=O	[O-][N+](=O)c1cccc2cc(Br)cnc12	10	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11]
N1C(=C(C=C2C=1C=CC=C2)Br)Br	Brc1cc2ccccc2nc1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2=C(C=CC=C2)N=CC=1Br)Br	Brc1cnc2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C2C=CC=CC(=CC=1Br)2)Br	Brc1nc(Br)c2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C2C=CC=CC(=C(C=1)Br)2)Br	Brc1cnc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=NC=C2C=1C=CC=C2)Br)Br	Brc1ncc2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CC(Cl)=C2C=1C=CC=C2)Cl	Clc1nc2ccccc2c(Cl)c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C12C(Br)=CC=CC(=NC=CC=1)2	Brc1cccc2ncccc12	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
N1C(=C(C=C2C=1C=CC=C2)Br)O	Oc1nc2ccccc2cc1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C2C(C=CC=C2)=NC=C1Br)O	Oc1c(Br)cnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C2C=CC=CC(=C(C=1)Br)2)O	Oc1ncc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=CC(=C2C=CC=CC(=C1)2)Br)[O-]	[O-][n+]1cc(Br)c2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(=C2C=CC=CC(=C1Br)2)N)Br	Nc1c(Br)nc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(=C2C=CC=CC(=C1Br)2)Br)N	Nc1nc(Br)c2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=CC(=C2C=CC=CC(=C1)2)Cl	Clc1cncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CC=C2C=1C=CC=C2)I	Ic1nc2ccccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N=CC=C2C=1C=CC=C2)I	Ic1nccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=CC(=C2C=CC=CC(=C1)2)I	Ic1cncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+](C1C2C(=[N+]([O-])C=CC=2)C=CC=1)([O-])=O	[O-][N+](=O)c1cccc2[n+]([O-])cccc12	10	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(=C2C(C=CC=C2)=NC=C1N)Br	Nc1cnc2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C2C(C=CC=C2)=NC=C1Br)N	Nc1c(Br)cnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12N(C=CC=C1)CC=CC=2Br	BrC1=C2N(CC=C1)C=CC=C2	0	[]
C12N(CC=C(C=1)Br)C=CC=C2	BrC1=CCN2C=CC=CC2=C1	0	[]
C1(=C2C(C=CC=C2)=NC=C1N)Cl	Nc1cnc2ccccc2c1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(N=CC(=C1)Cl)C2C=CC=CC=2	Clc1cnn(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N12C(=CC(C=C1)=O)C=CC=C2	O=c1ccn2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
[N+]1(=C2C(C=CC=C2)=C(C=C1)O)[O-]	[O-][n+]1ccc(O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1N=CC(=NC=1)C2=CC=CC=C2	c1ccc(c2ncnnc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1([C-](C#N)C#N)=CC=C(C=C1)C	Cc1cc[n+]([C-](C#N)C#N)cc1	6	[0, 6, 7, 8, 9, 10]
C12N(C=CC=C1)CC=CC=2O	OC1=C2N(CC=C1)C=CC=C2	0	[]
N#C/C=C(/C1=CC=CC=C1)N	NC(=C/C#N)/c1ccccc1	6	[4, 5, 6, 7, 8, 9]
N1NC(C2C=CC=CC(C=1C)=2)=O	Cc1n[nH]c(=O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NN=C(N=N1)C)C2C=CC=CC=2	Cc1nnc(c2ccccc2)nn1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(=NN=CN=N1)C2=CC=C(C)C=C2	Cc1ccc(c2nncnn2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
N12C(C=CC(=C1)Br)C(=O)CCC2	BrC1=CN2CCCC(=O)C2C=C1	0	[]
C(=O)(CC1C=CC=CC=1)Br	BrC(=O)Cc1ccccc1	6	[3, 4, 5, 6, 7, 8]
C1([N+]([O-])=O)=C(C=C(NC(=O)C)C(=C1)C)Cl	CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C	6	[0, 4, 5, 6, 11, 12]
C1([N+]([O-])=O)C=C(C(=O)OCC)C(=CC=1Cl)N	CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1N	6	[0, 4, 5, 11, 12, 13]
N1C(=C(N=C2C=1C=CC=C2)C)N	Cc1nc2ccccc2nc1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(NC1C=CC=CC=1)(CCCl)=O	ClCCC(=O)Nc1ccccc1	6	[2, 3, 4, 5, 6, 7]
C1(NC(=O)C)=CC(=CC=C1C)Cl	CC(=O)Nc1cc(Cl)ccc1C	6	[0, 5, 6, 7, 8, 9]
C(=O)(COC1=CC=C(C=C1)OC)N	COc1ccc(OCC(=O)N)cc1	6	[4, 5, 6, 7, 8, 9]
N1=C(N2CCCCC2)N=CC=C1Cl	Clc1ccnc(N2CCCCC2)n1	6	[0, 1, 8, 9, 10, 11]
N(C1=C(N=CC=C1)OCC)C(=O)C	CCOc1ncccc1NC(=O)C	6	[1, 2, 3, 4, 5, 6]
C1([N+]([O-])=O)N=CC(OCC)=CC=1OCC	CCOc1cnc([N+](=O)[O-])c(OCC)c1	6	[0, 4, 5, 6, 10, 11]
C(C(=N)N)(C1=CC=CC=C1)/C=N/N	N/N=C/C(C(=N)N)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
N1C=C(OC(C)(C)C)C=CC=1	CC(C)(C)Oc1cccnc1	6	[0, 1, 2, 8, 9, 10]
[N+]1(=CC(C(=O)N)=C(C=C1C)C)C	Cc1cc(C)[n+](C)cc1C(=O)N	6	[0, 1, 2, 6, 7, 8]
S(C1C=NC(C(C)(C)C)=CC=1)(=O)(=O)O	CC(C)(C)c1ccc(S(=O)(=O)O)cn1	6	[1, 2, 3, 4, 9, 10]
N1C(=C(Br)C=[N+](C=1)C)C(C)(C)C	C[n+]1cnc(C(C)(C)C)c(Br)c1	6	[0, 1, 2, 4, 5, 6]
[N+]1(=C(C=CC(=C1)CC)C)C	CCc1ccc(C)[n+](C)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(N(CC)CC)=CC=CC=1)[O-]	CCN(CC)c1cccc[n+]1[O-]	6	[0, 1, 7, 8, 9, 10]
[N+]1(C(=NC(OC)=CC=1OC)OC)CC	CC[n+]1c(OC)cc(OC)nc1OC	6	[0, 1, 2, 3, 6, 7]
C1=C(N=CC=C1N(C)C)N(C)C	CN(C)c1ccnc(N(C)C)c1	6	[0, 1, 2, 3, 4, 5]
N1C(CC(CC1(C)C)=NO)(C)C	CC1(C)CC(=NO)CC(C)(C)N1	0	[]
N1=C(N=CC(=C1Cl)Br)C2=CC=CC=C2	Clc1nc(c2ccccc2)ncc1Br	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(C2=C(Br)C=NC=C2)C(Br)=CN=CC=1	Brc1cnccc1c1ccncc1Br	12	[0, 1, 2, 4, 5, 6, 7, 8, 10, 11, 12, 13]
N1=C(N=CC(=C1Cl)F)C2=CC=CC=C2	Fc1cnc(c2ccccc2)nc1Cl	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(C(Br)=CN=CC=1)C2C=CN=CC=2	Brc1cnccc1c1ccncc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1C2C=CC=CC=2)Br	Brc1nccc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(Br)C=NC=N1)C2=CC=CC=C2	Brc1cncnc1c1ccccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1C(C(Br)Br)=CC=C2C=1C=CC=C2	BrC(Br)c1nc2ccccc2cc1	10	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1C2C=CC=CC=2)Cl	Clc1nccc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1C(=NC=NC=1Cl)C2C=CC=CC=2	Clc1ncnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1=C(N=CC(=C1O)F)C2=CC=CC=C2	Oc1nc(c2ccccc2)ncc1F	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1=C(N=CN=C1I)C2C=CC=CC=2	Ic1ncnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1N=C(C=CC=1C2=CC=CC=C2)I	Ic1ccc(c2ccccc2)nn1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1(C(C(=CC2=C1C=CC=C2)Br)=O)C	Cn1c(=O)c(Br)cc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(Br)C=NC=N1)NC2=CC=CC=C2	Brc1cncnc1Nc1ccccc1	12	[0, 1, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
N1N=CC=CC=1C2C=CC=CC=2	c1ccc(c2nnccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1N=CC=C(C=1)C2=CC=CC=C2	c1ccc(c2ccnnc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(C2=CC=CC=C2)C=NC=NC=1	c1ccc(c2cncnc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1N=C(C=CC=1C2=CC=CC=C2)O	Oc1ccc(c2ccccc2)nn1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1(C(C=CC=C1)=O)C2=NC=CC=C2	O=c1n(c2ncccc2)cccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1(C=CC(C=C1)=O)C2C=CN=CC=2	O=c1ccn(c2ccncc2)cc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1(C(C=CC=N1)=O)C2=CC=CC=C2	O=c1n(c2ccccc2)nccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
[N+]1([O-])=CC=C(C=C1)C2=CC=[N+](C=C2)[O-]	[O-][n+]1ccc(c2cc[n+]([O-])cc2)cc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(N=C(O)C=C(N=1)O)C2=CC=CC=C2	Oc1cc(O)nc(c2ccccc2)n1	12	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(N=C(C=CN1C2=CC=CC=C2)O)=O	Oc1nc(=O)n(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+](C1C2C(=C(C)C=CN=2)C=CC=1)([O-])=O	Cc1c2cccc([N+](=O)[O-])c2ncc1	10	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
[N+](=N/C1=CN=CC=C1)(\C2=CN=CC=C2)[O-]	[O-][N+](=N/c1cccnc1)/c1cccnc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1C=CC(NC2=NC(O)=CC=N2)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(Nc2nccc(O)n2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 10, 11, 12, 13, 14]
C1(ON=C(C=1)C)C2C=CC=CC=2	Cc1noc(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N(C1C=CN=CC=1)C2=CN=CC=C2	N(c1ccncc1)c1cnccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1C(=NC=NC=1N)C2C=CC=CC=2	Nc1ncnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1C(C2N=CC=CC=2)=CC=NC=1C	Cc1nccc(c2ccccn2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(=C2C(C=CC=C2)=CC=C1)C	C[n+]1cccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(C=C2C=CC=CC(=CC=1)2)C	C[n+]1ccc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1NC(=O)CCC=1C2=CC=CC=C2	O=C1CCC(c2ccccc2)=NN1	6	[7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1NN)C2=CC=CC=C2	NNc1ccnc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(=C(N=CN=C1)NN)C2=CC=CC=C2	NNc1ncncc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(NC2=CC=NC=C2)C(N)=CN=CC=1	Nc1cnccc1Nc1ccncc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
N1=C(C=C(N=C1C)C2N=CC=CC=2)NN	Cc1nc(NN)cc(c2ccccn2)n1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
[N+]1(C(=CC=C2C=1C=CC=C2)N)C	C[n+]1c(N)ccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=C2C(C=CC=C2)=C(C=C1)N)C	C[n+]1ccc(N)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=C2C(C=CC=C2)=NC=C1)CC	CC[n+]1ccnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(C(=O)O)(C(=O)O)CCC1N=CC=CC=1	OC(=O)C(CCc1ncccc1)C(=O)O	6	[9, 10, 11, 12, 13, 14]
C1(N=C(C=CC=1F)Br)N2CCCCC2	Fc1ccc(Br)nc1N1CCCCC1	6	[0, 1, 2, 3, 4, 5]
C1(=C(C(Br)=CC=N1)Br)N2CCCCC2	C1CCN(c2nccc(Br)c2Br)CC1	6	[0, 1, 2, 4, 5, 6]
[N+]1(=C2C(C=CC=C2)=NC(=C1)N)CC	CC[n+]1cc(N)nc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(CC(=O)OCC)(NC1=CN=CC=C1)=O	CCOC(=O)CC(=O)Nc1cccnc1	6	[8, 9, 10, 11, 12, 13]
N1C2=C(C=NC=N2)N=CC=1C(C)(C)C	CC(C)(C)c1nc2ncncc2nc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N2CCCCC2)N=CC=CC=1Br	Brc1cccnc1N1CCCCC1	6	[0, 7, 8, 9, 10, 11]
N1(C2=CC(Br)=CN=C2)CCCCC1	Brc1cncc(N2CCCCC2)c1	6	[1, 2, 3, 5, 6, 7]
C1(=C(C=C(C=C1)C)C)/C(=N/O)C	Cc1cc(C)c(/C(=N/O)C)cc1	6	[0, 1, 2, 3, 4, 5]
[N+](C1C(N2CCCCC2)=CC=NC=1)([O-])=O	[O-][N+](=O)c1cnccc1N1CCCCC1	6	[1, 2, 9, 10, 11, 12]
C1(N=C(C=CC=1N)Br)N2CCCCC2	Nc1ccc(Br)nc1N1CCCCC1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(N2CCCCC2)=CC=CC=1)[O-]	[O-][n+]1c(N2CCCCC2)cccc1	6	[0, 1, 8, 9, 10, 11]
[N+]1(C=C(N2CCCCC2)C=CC=1)[O-]	[O-][n+]1cccc(N2CCCCC2)c1	6	[0, 1, 2, 9, 10, 11]
N1C(=NC(OCC)=C(C=1OCC)Br)OCC	CCOc1nc(OCC)c(Br)c(OCC)n1	6	[0, 1, 2, 3, 7, 8]
[N+]1(=C(C=C(N=C1)OCC)OCC)CC	CCOc1cc(OCC)[n+](CC)cn1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C2=CC=CC=C2)C=CC=1Br)Br	Brc1nc(Br)c(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(=C(C2=CC=CC=C2)C=CC=1Cl)Cl	Clc1nc(Cl)c(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N#CC1C=C(C2=CC=CC=C2)N=CN=1	N#Cc1ncnc(c2ccccc2)c1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1=C(C2C=CC=CC=2)C=CC=C1Br	Brc1nc(c2ccccc2)ccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(NC2=CC=CC=C2)=CC=CC=1Br	Brc1nc(Nc2ccccc2)ccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1C(=C(C2C=CC=CC=2)C=CC=1Br)N	Nc1nc(Br)ccc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(N=CN=C1Br)C2=CC=CC=C2)C	Cc1c(Br)ncnc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1C(=C(C2C=CC=CC=2)C=CC=1Cl)N	Nc1nc(Cl)ccc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(=CC=NC=1C)OC2=CC=C(F)C=C2	Cc1nccc(Oc2ccc(F)cc2)n1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 13, 14]
C1(N=CC=CC=1)OC2C=CC=CC=2	O(c1ccccc1)c1ncccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
[N+]1(C(C2C=CC=CC=2)=CC=CC=1)[O-]	[O-][n+]1ccccc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
S(C1=CN=CC=C1)(OC2C=CC=CC=2)(=O)=O	O=S(=O)(Oc1ccccc1)c1cnccc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
S(C1=CN=CC=C1)C2=CC=CC=C2	S(c1ccccc1)c1cnccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1C(=C2C=CC=CC(=C(C=1)Br)2)OCC	CCOc1ncc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C2C=CC=CC(=C(C=1)OCC)2)Br	CCOc1cnc(Br)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=NC=C2C=1C=CC=C2)OCC)Br	CCOc1ncc2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CC(Br)=C2C=1C=CC=C2)OCC	CCOc1nc2ccccc2c(Br)c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
N1C(=CC(OCC)=C2C=1C=CC=C2)Cl	CCOc1cc(Cl)nc2ccccc12	10	[0, 1, 2, 3, 7, 8, 9, 10, 11, 12]
C1(C(=NC=C2C=1C=CC=C2)OCC)Cl	CCOc1ncc2ccccc2c1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=C(C=C(N=C1)C2=CC=CC=C2)[2H])C	C[n+]1ccc(c2ccccc2)nc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(C2=CC=CC=C2)=CC=CC=1N	Nc1nc(c2ccccc2)ccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=NC=C(C=N1)C)C2=CC=CC=C2	Cc1cnc(c2ccccc2)nc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1=C(C2C=CC=CC=2)C=CN=C1C	Cc1nccc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(N=CN=C1O)C2=CC=CC=C2)C	Cc1c(O)ncnc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1OC)C2=CC=CC=C2	COc1ccnc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
[N+]1(C=NC(OC2=CC=CC=C2)=CC=1C)[O-]	Cc1cc(Oc2ccccc2)nc[n+]1[O-]	12	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12]
N1(C(C(C2C=CC=CC=2)=CNC1=O)=O)C	Cn1c(=O)[nH]cc(c2ccccc2)c1=O	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(SC2C=CC=CC=2)=CC=NC=1C	Cc1nccc(Sc2ccccc2)n1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(C(/N=C/C2C=CC=CC=2)=C(N=C1O)O)N	Nc1nc(O)nc(O)c1/N=C/c1ccccc1	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+]1(C(=C(N=C(C=1)C2=CC=CC=C2)C(=O)N)N)[O-]	NC(=O)c1nc(c2ccccc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(N=C2C=CC=CC(=C1N)2)OCC)Br	CCOc1nc2ccccc2c(N)c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(=NC=C1)CCl)CC2=CC=CC=C2	ClCc1nccn1Cc1ccccc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
[N+](C1C2C(=[N+](CC)C=CC=2)C=CC=1)([O-])=O	CC[n+]1cccc2c([N+](=O)[O-])cccc12	10	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C1(N=C(N=CC=1C2=CC=CC=C2)C)N	Cc1ncc(c2ccccc2)c(N)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(N(C2C=CC=CC=2)C)N=CC=CN=1	CN(c1ccccc1)c1ncccn1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
N1C(=C(C2=CC=CC=C2)C=CC=1N)N	Nc1nc(N)c(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(N=C(CS)N=C(N=1)CS)C2=CC=CC=C2	SCc1nc(CS)nc(c2ccccc2)n1	12	[0, 1, 2, 5, 6, 7, 10, 11, 12, 13, 14, 15]
[N+]1(=C2C(C=CC=C2)=C(C=C1)C)C	Cc1c2ccccc2[n+](C)cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=C2C(C=C(C=C2)C)=CC=C1)C	Cc1ccc2[n+](C)cccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
N1=C(NC=C1CC)C2C=CC=CC=2	CCc1c[nH]c(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
[N+]1(C=NC(C2=CC=CC=C2)=CC=1)C	C[n+]1ccc(c2ccccc2)nc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(C2C(=C([2H])C(=C(C=2[2H])[2H])[2H])[2H])C=C(C(=O)N)C=CC=1	NC(=O)c1ccc[n+](c2ccccc2)c1	12	[0, 1, 2, 3, 5, 6, 7, 12, 13, 17, 18, 19]
C1(C([I+]C2C=CC=CC=2)=CN=CC=1)C([O-])=O	[O-]C(=O)c1ccncc1[I+]c1ccccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(C(C2=CC=CC=C2)=CC(=C1O)C#N)O	Oc1nc(O)c(c2ccccc2)cc1C#N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C2=C(N=CC=1C3=CC=CC=C3)C=NC=N2	c1ccc(c2nc3ncncc3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C12N=C(N=C(C=1N=CC(=N2)C3C=CC=CC=3)O)O	Oc1nc(O)c2c(n1)nc(c1ccccc1)cn2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(N=NC(C2C=NC=CC=2)=NN=1)C3=CN=CC=C3	c1ccc(c2nnc(c3cccnc3)nn2)cn1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C(OC1C=NC=CC=1)(=O)C2=CC=CC=C2	O=C(Oc1cnccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(C(NC=CC=1)=O)C(=O)C2C=CC=CC=2	O=c1[nH]cccc1C(=O)c1ccccc1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
[N+](C1=C(/N=N/C2C=CC(O)=CC=2)C=CC=C1)([O-])=O	[O-][N+](=O)c1ccccc1/N=N/c1ccc(O)cc1	12	[1, 2, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
N1C(OC2C=CC(=CC=2)C)=CC=CC=1Br	Cc1ccc(Oc2nc(Br)ccc2)cc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
N1C(OCC2=CC=CC=C2)=CC=CC=1Br	Brc1nc(OCc2ccccc2)ccc1	12	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+]1(=CC(C(=O)N)=CC=C1)C2C=CC=CC=2	NC(=O)c1c[n+](c2ccccc2)ccc1	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C(=O)(COC1=C2C(C=CC=C2)=CC=C1)N	NC(=O)COc1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C(=C2C=CC=CC(=NC=1)2)O)C(=O)OCC	CCOC(=O)c1cnc2ccccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
S(OC1=CN=CC=C1)(C2=CC=C(C)C=C2)(=O)=O	Cc1ccc(S(=O)(=O)Oc2cccnc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC(=O)OCC	CCOC(=O)CN1C(=O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
N1(C(=NC=C1)CC#N)CC2=CC=CC=C2	N#CCc1nccn1Cc1ccccc1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
[N+](C1C=C(N)C(=CC=1)NC2C=CC=CC=2)([O-])=O	Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1	12	[1, 2, 3, 5, 6, 7, 9, 10, 11, 12, 13, 14]
[N+]1(C=C(C2=CC=CC=C2)C=CC=1)C	C[n+]1cccc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C(\C[N+]1C=CC=CC=1)(=N/O)C2N=CC=CC=2	O/N=C(\C[n+]1ccccc1)c1ccccn1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
N1C(=NC(=C(C=1O)C)C)C2=CC=CC=C2	Cc1nc(c2ccccc2)nc(O)c1C	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
C1(=NC(OC)=CC(=N1)OC)C2=CC=CC=C2	COc1cc(OC)nc(c2ccccc2)n1	12	[0, 1, 2, 5, 6, 7, 10, 11, 12, 13, 14, 15]
C1(C(=C2C=CC(=NC(=NC=1)2)C)O)C(=O)OCC	CCOC(=O)c1cnc2nc(C)ccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(/N=C/C2C=CC(OC)=CC=2)C(=NC=NC=1O)N	COc1ccc(/C=N/c2c(N)ncnc2O)cc1	12	[0, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15]
[N+]1(C(=C(N=C(C=1)C2=CC=C(C)C=C2)C(=O)N)N)[O-]	Cc1ccc(c2c[n+]([O-])c(N)c(C(=O)N)n2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
[N+]1(C(=C(N=C(C=1)C2=CC=C(OC)C=C2)C(=O)N)N)[O-]	COc1ccc(c2c[n+]([O-])c(N)c(C(=O)N)n2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13]
C1(C=C(C2=CC=CC=C2)N=CN=1)N(C)C	CN(C)c1ncnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(=CC=C(C=C1)C2C=C[N+](=CC=2)C)C	C[n+]1ccc(c2cc[n+](C)cc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(=C2C(=CC=CC2=CC=C1)C)CC	CC[n+]1cccc2cccc(C)c12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=C2C(C=CC=C2)=CC=C1C)CC	CC[n+]1c(C)ccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(C=NC=1C2=CC=CC=C2)N(C)C)N	CN(C)c1cnc(c2ccccc2)nc1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(=C(C=C(N=C1)C(C)(C)C)C(C)(C)C)[O-]	CC(C)(C)c1cc(C(C)(C)C)[n+]([O-])cn1	6	[0, 1, 2, 3, 4, 5]
N1=C(C(=C(C(C)(C)C)N=C1C(C)(C)C)Br)NN	CC(C)(C)c1nc(NN)c(Br)c(C(C)(C)C)n1	6	[0, 1, 2, 3, 8, 9]
N1=C(C(=C(C(C)(C)C)N=C1C(C)(C)C)Cl)NN	CC(C)(C)c1nc(NN)c(Cl)c(C(C)(C)C)n1	6	[0, 1, 2, 3, 8, 9]
C1(C(=O)C2=CC=CC=C2)=CC(C(=O)O)=CC=N1	OC(=O)c1ccnc(C(=O)c2ccccc2)c1	12	[0, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16]
N1C2=C(N=CC=1C3C=CC(=CC=3)C)C=NC=N2	Cc1ccc(c2nc3ncncc3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
[N+]1(C2=C(C=CC=C2)C3C(C=1)=CC=CN=3)C	C[n+]1cc2cccnc2c2ccccc12	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1C(OC2=CC(OCC)=CC=C2)=CC=CC=1Br	CCOc1cccc(Oc2nc(Br)ccc2)c1	12	[0, 1, 3, 4, 5, 9, 10, 11, 12, 13, 14, 15]
[N+]1(C(=C(N=C(C=1)C2=CC=C(Cl)C=C2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccc(Cl)cc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
[N+]1(C(=C(N=C(C=1)C2=CC=C(F)C=C2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccc(F)cc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
[N+]1(C=C(C(=O)C2=CC=CC=C2)C=CC=1)C	C[n+]1cccc(C(=O)c2ccccc2)c1	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=CC(NC(=O)C)=CC=N1)OC2=CC=CC=C2	CC(=O)Nc1ccnc(Oc2ccccc2)c1	12	[0, 1, 2, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1(SC2C=CC=CC=2)N=CC=CC=1OCC	CCOc1c(Sc2ccccc2)nccc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
[N+]1(C(=C(N=C(C=1)C2C=CC=CC=2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccccc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
[N+]1(C(=C(C(OCC2C=CC=CC=2)=O)N=C(C=1)C)N)[O-]	Cc1nc(C(=O)OCc2ccccc2)c(N)[n+]([O-])c1	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 13, 14, 15]
[N+]1(C(=C(N=C(C=1)C2=CC=C(O)C=C2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccc(O)cc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
[N+]1(C=C(OCC2=CC=CC=C2)C=CC=1)C	C[n+]1cccc(OCc2ccccc2)c1	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+]1(C=NC(C)=CC=1C)CC2=CC=CC=C2	Cc1nc[n+](Cc2ccccc2)c(C)c1	12	[0, 1, 2, 3, 5, 6, 9, 10, 11, 12, 13, 14]
N(=C/N1CCCCC1)/C2C(C#N)=CC=CC=2	N#Cc1ccccc1/N=C/N1CCCCC1	6	[8, 9, 12, 13, 14, 15]
C1(=[N+](C=CN1C)C)SCC(C2=CC=CC=C2)O	Cn1cc[n+](C)c1SCC(O)c1ccccc1	11	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15]
S(C1=C(N=C(C=C1)C(C)(C)C)C(C)(C)C)([O-])(=O)=O	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	6	[1, 2, 3, 4, 5, 6]
N1=C(C(Cl)=NC2=C1C=CC=C2)C3C=CC=CC=3	Clc1nc2ccccc2nc1c1ccccc1	16	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
[N+](C1=CC2=NC=C(N=C(C=C1)2)C3=CC=CC=C3)([O-])=O	[O-][N+](=O)c1ccc2nc(c3ccccc3)cnc2c1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N1C(=CN=C2C=1C=CC(N)=C2)C3=CC=CC=C3	Nc1ccc2nc(c3ccccc3)cnc2c1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16]
C(C(=O)O)(C1=CC=CC=C1)(C2=CC=CC=C2)O	OC(=O)C(O)(c1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(=C(N)C=CC=C1)\C=N/N=C\C2=C(N)C=CC=C2	Nc1ccccc1/C=N\N=C/c1ccccc1N	12	[0, 1, 3, 4, 5, 6, 11, 12, 14, 15, 16, 17]
C1(=C2C(C=CC=C2)=NC=C1Br)N3CCCCC3	Brc1cnc2ccccc2c1N1CCCCC1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(C(=C(N=C(C=1)C2C=CC(C)=CC=2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccc(C)cc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
[N+]1(C(=C(N=C(C=1)C2=CC=C(OC)C=C2)C(=O)OCC)N)[O-]	CCOC(=O)c1nc(c2ccc(OC)cc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13]
C1(N2CCCCC2)=C3C(C=CC=C3)=CC=N1	C1CCN(c2nccc3ccccc23)CC1	10	[0, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(=NC(OCC)=CC(=N1)OCC)C2=CC=CC=C2	CCOc1cc(OCC)nc(c2ccccc2)n1	12	[0, 1, 2, 6, 7, 8, 12, 13, 14, 15, 16, 17]
[N+]1(C(C=C(C2=CC=CC=C2)N(C=1)CC)=O)CC	CCn1c[n+](CC)c(=O)cc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=NN=C(Cl)N=C1C2C=CC=CC=2)C3C=CC=CC=3	Clc1nnc(c2ccccc2)c(c2ccccc2)n1	18	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1C(=NC(=NC=1O)C2=CC=CC=C2)C3=CC=CC=C3	Oc1nc(c2ccccc2)nc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C(C(=O)C1=CC=CC=C1)(C(=O)N)C2C=CC=CC=2	NC(=O)C(c1ccccc1)C(=O)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
N12\C(=N/C3C=CC=CC=3)C=CC=C1C=CC=C2	c1ccc(/N=c2\n3ccccc3ccc2)cc1	16	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C12N(CC=C(C=1)NC3C=CC=CC=3)C=CC=C2	C1C=C(Nc2ccccc2)C=C2N1C=CC=C2	6	[7, 8, 9, 10, 11, 12]
N1C(/C=C/C=C/C2=CC=CC=C2)=CC=CC=1	c1ccc(/C=C/C=C/c2ncccc2)cc1	12	[0, 1, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
[N+]12C3C(=CC(C)=CC=3C=CC=1C=CC=C2)C	Cc1cc(C)c2[n+]3ccccc3ccc2c1	14	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14]
[N+]1(=CC(C(=O)N)=C(C=C1C)C)CC2=CC=CC=C2	Cc1cc(C)[n+](Cc2ccccc2)cc1C(=O)N	12	[0, 1, 2, 6, 7, 8, 12, 13, 14, 15, 16, 17]
[N+]1(C2C(=CC(=CC=2C)C)C)C=C(C(=O)N)C=CC=1	Cc1cc(C)c([n+]2cccc(C(=O)N)c2)c(C)c1	12	[0, 1, 2, 3, 4, 5, 6, 10, 11, 15, 16, 17]
C1(=CC(N2CCCCC2)=CC=N1)N3CCCCC3	C1CCN(c2ccnc(N3CCCCC3)c2)CC1	6	[0, 1, 2, 9, 10, 11]
N1=C(N2CCCCC2)C=CC=C1N3CCCCC3	C1CCN(c2nc(N3CCCCC3)ccc2)CC1	6	[0, 1, 8, 9, 10, 11]
N1=C(N=C(Br)C(=C1C2C=CC=CC=2)Br)C3=CC=CC=C3	Brc1c(Br)c(c2ccccc2)nc(c2ccccc2)n1	18	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
N1C(=C(N=C(C=1C2C=CC=CC=2)Cl)C3=CC=CC=C3)Cl	Clc1nc(c2ccccc2)c(Cl)nc1c1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
N1=C(N=C(Cl)C(=C1C2C=CC=CC=2)[2H])C3=CC=CC=C3	Clc1nc(c2ccccc2)nc(c2ccccc2)c1	18	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
C1(N=C(C2C=CC=CC=2)C=C(N=1)C3=CC=CC=C3)Br	Brc1nc(c2ccccc2)cc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(N=C(C=C(N=1)C2C=CC=CC=2)Br)C3C=CC=CC=3	Brc1cc(c2ccccc2)nc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
N1=C(N=C(O)C(=C1C2C=CC=CC=2)Br)C3=CC=CC=C3	Oc1nc(c2ccccc2)nc(c2ccccc2)c1Br	18	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
C1(N=C(C=C(N=1)C2=CC=CC=C2)Cl)C3=CC=CC=C3	Clc1cc(c2ccccc2)nc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
N1C(=C(C2C=CC=CC=2)N=CC=1C3C=CC=CC=3)Cl	Clc1nc(c2ccccc2)cnc1c1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(C(=NC=C(N=1)Cl)C2=CC=CC=C2)C3=CC=CC=C3	Clc1cnc(c2ccccc2)c(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1=C(C(Cl)=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3	Clc1cc(c2ccccc2)nnc1c1ccccc1	18	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
[N+]1(C(=C(C2=CC=CC=C2)N=C(C=1)Cl)C3C=CC=CC=3)[O-]	[O-][n+]1cc(Cl)nc(c2ccccc2)c1c1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
[N+]1(CC2=C(Cl)C=CC=C2Cl)=C3C(C=CC=C3)=CC=C1	Clc1cccc(Cl)c1C[n+]1cccc2ccccc12	16	[0, 2, 3, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C1C(=NC=NC=1C2C=CC=CC=2)C3C=CC=CC=3	c1ccc(c2ncnc(c3ccccc3)c2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1C(C2=CC=C(C=C2)C3=CC=CC=C3)=CC=NC=1	c1ccc(c2ccc(c3ccncn3)cc2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1C(=CN=C(C=1)C2=CC=CC=C2)C3=CC=CC=C3	c1ccc(c2cnc(c3ccccc3)cn2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1=NC(=CC=C1C2C=CC=CC=2)C3=CC=CC=C3	c1ccc(c2ccc(c3ccccc3)nn2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=C(N=CC(=N1)O)C2C=CC=CC=2)C3C=CC=CC=3	Oc1cnc(c2ccccc2)c(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1=C(C(O)=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3	Oc1cc(c2ccccc2)nnc1c1ccccc1	18	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
[N+]1(=C(C=C(N=C1)C2=CC=CC=C2)C3=CC=CC=C3)[O-]	[O-][n+]1cnc(c2ccccc2)cc1c1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1=C(C(=C(C2C=CC=CC=2)N=C1C3=CC=CC=C3)Br)NN	NNc1nc(c2ccccc2)nc(c2ccccc2)c1Br	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1=C(C(C2C=CC=CC=2)=NC(=C1C3=CC=CC=C3)Cl)NN	NNc1nc(c2ccccc2)c(Cl)nc1c1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
S(OC1C2=C(C=CC=C2)C=NC=1)(C3C=CC(=CC=3)C)(=O)=O	Cc1ccc(S(=O)(=O)Oc2c3ccccc3cnc2)cc1	16	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
[N+]1(=CC2C=CC=CC(C=C1)=2)CC3C=CC=CC=3	C([n+]1ccc2ccccc2c1)c1ccccc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1(NN=C(C=1)CC2C=CC=CC=2)C3C=CC=CC=3	C(c1ccccc1)c1n[nH]c(c2ccccc2)c1	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=C(N=CC(=N1)OC)C2=CC=CC=C2)C3=CC=CC=C3	COc1cnc(c2ccccc2)c(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C1(C2=C3C(C=CC=C3)=CN=C2)=C4C(C=CC=C4)=CN=C1	c1ccc2c(c1)cncc2c1cncc2ccccc12	20	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
[N+]1(C(=C(N=C(C=1)C2C=CC(=CC=2)Br)C(OCC3C=CC=CC=3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccc(Br)cc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
[N+]1(C(=C(N=C(C=1)C2=CC=C(C=C2)Cl)C(OCC3C=CC=CC=3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccc(Cl)cc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
[N+]1(C(=C(N=C(C=1)C2C=CC(=CC=2)F)C(OCC3=CC=CC=C3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccc(F)cc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
[N+]1(C(=C(N=C(C=1)C2C=CC=CC=2)C(OCC3C=CC=CC=3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccccc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
[N+]1(C(=C(N=C(C=1)C2C=CC(=CC=2)O)C(OCC3C=CC=CC=3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccc(O)cc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
N1=C(N=C(OC)C(=C1C2C=CC=CC=2)C)C3=CC=CC=C3	COc1nc(c2ccccc2)nc(c2ccccc2)c1C	18	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
N1=C2N=C(Cl)C=CC(=NC(=C1C3C=CC=CC=3)C4C=CC=CC=4)2	Clc1ccc2nc(c3ccccc3)c(c3ccccc3)nc2n1	22	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
[N+](C1=CC2=NC(C3C=CC=CC=3)=C(N=C(N=C1)2)C4=CC=CC=C4)([O-])=O	[O-][N+](=O)c1cnc2nc(c3ccccc3)c(c3ccccc3)nc2c1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
N1=C(C(C2=CC=CC=C2)=NC3C1=NC=CC=3)C4=CC=CC=C4	c1ccc(c2nc3cccnc3nc2c2ccccc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
[N+]1(C(=C(N=C(C=1)C2C=CC(C#N)=CC=2)C(OCC3C=CC=CC=3)=O)N)[O-]	Nc1[n+]([O-])cc(c2ccc(C#N)cc2)nc1C(=O)OCc1ccccc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 17, 18, 19, 20, 21, 22]
[N+]1(C(=C(N=C(C=1)C2C=CC(=CC=2)C)C(OCC3C=CC=CC=3)=O)N)[O-]	Cc1ccc(c2nc(C(=O)OCc3ccccc3)c(N)[n+]([O-])c2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
[N+]1(C(=C(N=C(C=1)C2C=CC(=CC=2)OC)C(OCC3=CC=CC=C3)=O)N)[O-]	COc1ccc(c2nc(C(=O)OCc3ccccc3)c(N)[n+]([O-])c2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
N1=C(C(C2C=CC=CC=2)=NC(=C1Cl)C3C=CC=CC=3)C4=CC=CC=C4	Clc1nc(c2ccccc2)c(c2ccccc2)nc1c1ccccc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
C1(N=C(C2C=CC=CC=2)C=C(N=1)C3=CC=CC=C3)C4C=CC=CC=4	c1ccc(c2cc(c3ccccc3)nc(c3ccccc3)n2)cc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
C1(S(C2=CC=C(C)C=C2)(=O)=O)N=C(C3C=CC=CC=3)C=C(N=1)C4C=CC=CC=4	Cc1ccc(S(=O)(=O)c2nc(c3ccccc3)cc(c3ccccc3)n2)cc1	24	[0, 2, 3, 4, 5, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
[N+](=NC1=NC(C)=NN=C1)=[N-]	Cc1nncc(N=[N+]=[N-])n1	6	[2, 3, 4, 6, 7, 8]
N1NC(C=CC=1C)=O	Cc1ccc(=O)[nH]n1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CN=C1C)NN)Br	Cc1ncnc(NN)c1Br	6	[0, 1, 2, 3, 4, 5]
[N+](C1=CC(=CC=C1N)Br)([O-])=O	Nc1ccc(Br)cc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
N1(N=C2C=CC=CC(=C1)2)Cl	Cln1nc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=C(C(=O)O)C=NC=1)O)C(=O)O	OC(=O)c1cncc(C(=O)O)c1O	6	[0, 1, 2, 6, 7, 8]
N1C(N)=CC=CC=1OCC	CCOc1cccc(N)n1	6	[0, 1, 3, 4, 5, 6]
N1C(=C(CC)C=NC=1C)O	CCc1cnc(C)nc1O	6	[0, 1, 2, 5, 6, 7]
C1(=C(N=C(C)C=C1C)O)C#N	Cc1cc(C)c(C#N)c(O)n1	6	[0, 1, 2, 3, 5, 6]
C1(=C(N=C(Br)C=C1Br)Br)OCC(=O)OCC	CCOC(=O)COc1c(Br)cc(Br)nc1Br	6	[0, 1, 2, 3, 5, 6]
[N+]1(=N/O)/C2=C(C=CC=C2)CCC1	O/N=[N+]/1CCCc2ccccc12	6	[3, 4, 5, 6, 7, 8]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC3=C(C(=O)Cl)C=CC=C3	ClC(=O)c1ccccc1CN1C(=O)c2ccccc2C1=O	12	[2, 3, 4, 5, 6, 7, 12, 13, 17, 18, 19, 20]
[N+]1(C2=C(C=CC=C2)C=CC=1C)C	Cc1ccc2ccccc2[n+]1C	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(C=CN=C1)=O)CC2=CC=CC=C2	O=c1n(Cc2ccccc2)cncc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C12N=C(C=C(C=1N=CC(=N2)C(C)(C)C)C(C)(C)C)C(C)(C)C	CC(C)(C)c1cnc2c(n1)nc(C(C)(C)C)cc2C(C)(C)C	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1([N+](=CC=C([N+]([O-])=O)C=1)[O-])C(=O)OC	COC(=O)c1cc([N+](=O)[O-])cc[n+]1[O-]	6	[0, 1, 2, 3, 4, 8]
C12N=C(C3C=CC(=CC=3)CC)C=NC=1N=CNC2=O	CCc1ccc(c2cnc3nc[nH]c(=O)c3n2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17]
N1C(=CC(=NC=1CCCC)C2=CC=CC=C2)C3C=CC=CC=3	CCCCc1nc(c2ccccc2)cc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
N1=C(N=CC=C1C2C=CC=CC=2)SC	CSc1nccc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1([N+]([O-])=O)C=C([N+]([O-])=O)C=NC=1NN	NNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]	6	[0, 4, 5, 9, 10, 11]
[N+]1(C=C(SC2=C(N)C=CC=C2)N=CC=1)[O-]	Nc1ccccc1Sc1ncc[n+]([O-])c1	12	[0, 1, 2, 4, 5, 7, 8, 9, 10, 11, 12, 13]
N12C(=NN=N1)C=CC3=C2C=CC=C3	c1ccc2n3nnnc3ccc2c1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1C2C=CC=CC=2)O	Oc1nccc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C12NC3C=CC=CC(C=1C=CC=[N+]2C)=3	C[n+]1cccc2c1[nH]c1ccccc21	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N12C(=NN=N1)C=CC3=C2N=CC=C3	c1cnc2n3nnnc3ccc2c1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1=C(N=CC=C1O)C2=CC=CC=C2	Oc1ccnc(c2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(=C(NC(NC1=O)=O)N)N=O	Nc1[nH]c(=O)[nH]c(=O)c1N=O	6	[0, 1, 2, 3, 4, 5]
C(C1C=CC(=CC=1)C)(=O)C=O	Cc1ccc(C(=O)C=O)cc1	6	[1, 2, 3, 4, 5, 6]
N1C(=CN=C(C=1)Br)N	Nc1cnc(Br)cn1	6	[0, 1, 2, 3, 4, 5]
N1N(C2C=CN=CC(N=1)=2)C3C=CN=CC=3	n1ccc(n2nnc3cnccc23)cc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C2=C(N=C(C=1C3C=CC=CC=3)C4C=CC=CC=4)N=CN=C2O	Oc1ncnc2nc(c3ccccc3)c(c3ccccc3)nc12	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
N1C(C(C2=CC=CC=C2)C(NC1=O)=O)=O	O=C1NC(=O)C(c2ccccc2)C(=O)N1	6	[3, 4, 5, 6, 7, 8]
N1(C(C(C2=CC=CC=C2)C(NC1=O)=O)=O)C	CN1C(=O)NC(=O)C(c2ccccc2)C1=O	6	[3, 4, 5, 6, 7, 8]
C1(C(=CC(=NC=1)Br)N)C2C=CC=CC=2	Nc1cc(Br)ncc1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
N1C(=C(CCl)C=CC=1Br)Br	ClCc1ccc(Br)nc1Br	6	[0, 1, 2, 5, 6, 7]
C1(C(C(C(=O)OCC)=C(NC=1C)C)C2=CC=CC=C2)C(=O)OCC	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1	6	[13, 14, 15, 16, 17, 18]
[N+](NC1N=CC=CC=1)([O-])=O	[O-][N+](=O)Nc1ncccc1	6	[2, 3, 4, 5, 6, 7]
[N+](C1C=NC(O)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(O)nc1	6	[1, 2, 3, 4, 6, 7]
N1C(=C(N)C(NC=1S)=O)N	Nc1nc(S)[nH]c(=O)c1N	6	[0, 1, 2, 4, 5, 6]
C1(=NC(=NC(=C1[N+]([O-])=O)C)NN)NN	Cc1nc(NN)nc(NN)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
S1(NC(C)(C)CO1)=O	CC1(C)COS(=O)N1	0	[]
N1C(NC=CC=1/C=N/O)=O	O/N=C/c1cc[nH]c(=O)n1	6	[0, 1, 2, 3, 4, 5]
[N+](C1=C(N=CN=C1NN)NN)([O-])=O	NNc1ncnc(NN)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(=C(N=C(Br)C(=C1)C(=O)OCC)Br)C(=O)OCC	CCOC(=O)c1cc(C(=O)OCC)c(Br)nc1Br	6	[0, 1, 2, 3, 5, 6]
C12C(=NC=NC1=CC=C(C=2)N)N	Nc1ccc2ncnc(N)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2[N+]([O-])=CC=CC=2N)[N+]([O-])=CC=CC=1N	Nc1ccc[n+]([O-])c1c1c(N)ccc[n+]1[O-]	12	[0, 1, 2, 4, 5, 6, 7, 9, 11, 12, 13, 14]
C1C(NC=NC=1C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	N1C=NC(c2ccccc2)=CC1(c1ccccc1)c1ccccc1	18	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
N1=C(C=C(N=C1C)C2=CC=CC=C2)C3=CC=CC=C3	Cc1nc(c2ccccc2)cc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
[N+]1(C(C[N+]2=CC=CC=C2)=CC=CC=1)[O-]	[O-][n+]1c(C[n+]2ccccc2)cccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C12C3=C(C=CC=N3)NC=1C=CC=N2	[nH]1c2cccnc2c2ncccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
[N+]1(C2C=CC(=CC=2)F)C=C(N)C=CC=1	Nc1ccc[n+](c2ccc(F)cc2)c1	12	[0, 1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 13]
N1(C2=C(C=NN=C2)CC1)C	CN1CCc2cnncc12	6	[1, 2, 3, 4, 5, 6]
N1(N=NC2=C1C=CN=C2)C3N=CC=CC=3	c1ccc(n2nnc3c2ccnc3)nc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
[N+]1(=C(C(=CC(=C1)C2C=CC=CC=2)C(=O)NCCC)N)[O-]	CCCNC(=O)c1cc(c2ccccc2)c[n+]([O-])c1N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C12C3N=CNC=3C=CC(N=CNC1=O)=2	O=c1[nH]cnc2ccc3[nH]cnc3c12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
[N+](C1C(NC2=[N+]([O-])C=CC=C2)=CC=NC=1)([O-])=O	[O-][N+](=O)c1cnccc1Nc1cccc[n+]1[O-]	12	[1, 2, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
C12=C(N=CNC1=O)N=C(C=N2)C	Cc1cnc2c(=O)[nH]cnc2n1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1C2=C(C=NC=C2)C=C(C=1)Cl	Clc1cnc2ccncc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12NC(NC(C1=NC=C(N=2)C3=CC=CC=C3)=O)=S	O=c1[nH]c(=S)[nH]c2nc(c3ccccc3)cnc12	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C(/C=N/O)(C1C=CC(C)=CC=1)=O	Cc1ccc(C(=O)/C=N/O)cc1	6	[4, 5, 6, 7, 9, 10]
C12=C(N=C(C=N1)C3C=CC=CC=3)N=CN=C2O	Oc1ncnc2nc(c3ccccc3)cnc12	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C12=C(N=C(C=N1)C3C=CC(=CC=3)C)N=CN=C2O	Cc1ccc(c2nc3c(c(O)ncn3)nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C12N=C(C=NC=1N=CNC2=O)C3C=CC(=CC=3)I	Ic1ccc(c2nc3c(=O)[nH]cnc3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C12=C(N=C(C=N1)C3C=CC(=CC=3)I)N=CNC2=O	Ic1ccc(c2nc3nc[nH]c(=O)c3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C12=C(N=C(N1)C3=CC=C(C=C3)C(C)C)N=CNC2=O	CC(C)c1ccc(c2[nH]c3c(=O)[nH]cnc3n2)cc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17]
C1(C(NC=NC=1)=O)NC(C2=CC=C(F)C=C2)=O	Fc1ccc(C(=O)Nc2cnc[nH]c2=O)cc1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 14, 15]
N1C2C(NCC1C3=CC=C(C=C3)F)CNCN2	Fc1ccc(C2NC3NCNCC3NC2)cc1	6	[6, 7, 8, 9, 10, 11]
C1(NC(C2=CC=C(C=C2)OC)=O)=C(N=CNC1=O)N	COc1ccc(C(=O)Nc2c(=O)[nH]cnc2N)cc1	12	[0, 3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16]
C12N=C(C3C=CC(F)=CC=3)NC=1N=CNC2=O	Fc1ccc(c2[nH]c3nc[nH]c(=O)c3n2)cc1	15	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
C12=C(N=C(C=N1)C3=CC=C(C=C3)Br)N=CNC2=O	Brc1ccc(c2nc3nc[nH]c(=O)c3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
N1C(C(C2=CC=C(C=C2)C)C(NC1=O)=O)=O	Cc1ccc(C2C(=O)NC(=O)NC2=O)cc1	6	[3, 4, 5, 6, 7, 8]
N1=C(C(C2=CC=CC=C2)=CC(=C1Cl)C#N)Cl	Clc1nc(Cl)c(c2ccccc2)cc1C#N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C12C(=NC(=CN=1)C3C=CC(=CC=3)Cl)N=CNC2=O	Clc1ccc(c2nc3nc[nH]c(=O)c3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C1(=NC=CC(=CC1[2H])C2C=CC=CC=2)N(C)C	CN(C)C1=NC=CC(c2ccccc2)=CC1	6	[8, 9, 10, 11, 12, 13]
C12N=C(C=NC=1N=CNC2=O)C3=CC=C(C=C3)O	Oc1ccc(c2nc3c(=O)[nH]cnc3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
[N+]1(=C(SC2=C1C=CC=C2)CC3=CC=CC=C3)C	C[n+]1c(Cc2ccccc2)sc2ccccc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
[N+]1(C(O)=CC=CC=1)OCC([O-])=O	[O-]C(=O)CO[n+]1ccccc1O	6	[0, 1, 3, 4, 5, 6]
C1(=C(N=CC=C1OC)OC)Cl	COc1ccnc(OC)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(=CC(Cl)=CC=N1)OCC(=O)O	OC(=O)COc1nccc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
N1C(=CC(C(=O)OCC)=CC=1Cl)Cl	CCOC(=O)c1cc(Cl)nc(Cl)c1	6	[0, 1, 2, 3, 9, 10]
C1(C(Cl)=CC=NC=1)N	Nc1cnccc1Cl	6	[0, 1, 3, 4, 5, 6]
C(OC1N=CC=CC=1)(=O)C2=CC=CC=C2	O=C(Oc1ncccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
N1C=CC(O)=CC=1	Oc1ccncc1	6	[0, 1, 2, 3, 5, 6]
C1=C(N=CC=C1N)OCC	CCOc1nccc(N)c1	6	[0, 1, 2, 3, 4, 5]
N1C=CC([O-])=CC=1	[O-]c1ccncc1	6	[0, 1, 2, 3, 5, 6]
[N+]1(N=C(SC)C=CC=1C)C	CSc1n[n+](C)c(C)cc1	6	[0, 1, 2, 5, 6, 7]
S(C1=C[N+]([O-])=CC=C1)(=O)(=O)O	[O-][n+]1cccc(S(=O)(=O)O)c1	6	[1, 2, 3, 5, 6, 7]
[N+]1(=CC(C2C=CC=CC=2)=CN=C1)C	C[n+]1cncc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1=C(C(C2=CC=CC=C2)=NC3=C1C=NC=N3)C4C=CC=CC=4	c1ccc(c2nc3cncnc3nc2c2ccccc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
N1=C(C2=NC(C3C=CC=CC=3)=CC=N2)N=CC=C1C4=CC=CC=C4	c1ccc(c2ccnc(c3nccc(c4ccccc4)n3)n2)cc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
[N+]1(=C(C=CC(=C1)N)C)C	Cc1ccc(N)c[n+]1C	6	[0, 1, 2, 3, 4, 5]
[N+]1(=C2C(C=CC=C2)=CC=C1)[O-]	[O-][n+]1cccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(C(Cl)=NN=C1Cl)Cl)N	Nc1c(Cl)nnc(Cl)c1Cl	6	[0, 1, 2, 4, 5, 6]
C(SC1C=CC=CC=1)(SCC(=O)O)=O	OC(=O)CSC(=O)Sc1ccccc1	6	[2, 3, 4, 5, 6, 7]
N1C(=C(Br)C=CC=1C)C	Cc1ccc(Br)c(C)n1	6	[0, 1, 2, 4, 5, 6]
C1(=C(C=CC(=C1)C2=CC=CC=C2)N(C)C)N	CN(C)c1c(N)cc(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1=C(NC(=C1Br)Br)Br	Brc1[nH]c(Br)c(Br)n1	5	[0, 1, 2, 3, 4]
N1NC=C(C=1)Br	Brc1c[nH]nc1	5	[0, 1, 2, 3, 4]
N1NC=CC=1	[nH]1cccn1	5	[0, 1, 2, 3, 4]
C1(C(=C(Br)SC=1Br)Br)Br	Brc1sc(Br)c(Br)c1Br	5	[0, 1, 2, 4, 5]
N1=CN=CC(=C1)Br	Brc1cncnc1	6	[0, 1, 2, 3, 4, 5]
N1C(C(Br)=CNC1=O)=O	Brc1c[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=NC=C(Br)C=N1)N	Nc1ncc(Br)cn1	6	[0, 1, 2, 3, 5, 6]
N1C(N)=CN=CC=1	Nc1nccnc1	6	[0, 1, 3, 4, 5, 6]
N1NC(=O)CC=1C	CC1=NNC(=O)C1	0	[]
N1=C(C=C(N=C1)N)N	Nc1ncnc(N)c1	6	[0, 1, 2, 3, 4, 5]
C1([N+]([O-])=O)C=C([N+]([O-])=O)C=NC=1Cl	[O-][N+](=O)c1cnc(Cl)c([N+](=O)[O-])c1	6	[0, 4, 5, 9, 10, 11]
[N+](C1C=NC(Br)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(Br)nc1	6	[1, 2, 3, 4, 6, 7]
[N+](C1N=CC(Br)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(Br)cn1	6	[1, 2, 3, 4, 6, 7]
N1=C(Cl)C=CC=C1Cl	Clc1cccc(Cl)n1	6	[0, 1, 3, 4, 5, 6]
C1(C(=CNC=C1I)I)=O	Ic1c[nH]cc(I)c1=O	6	[0, 1, 2, 3, 4, 5]
N1C(C=CC(=C1)Cl)=O	Clc1c[nH]c(=O)cc1	6	[0, 1, 2, 3, 4, 5]
N1C(=C(Cl)C=C(C=1)Cl)N	Nc1ncc(Cl)cc1Cl	6	[0, 1, 2, 4, 5, 6]
N1C(=C(N)C=CC=1Cl)Cl	Nc1ccc(Cl)nc1Cl	6	[0, 1, 2, 4, 5, 6]
N1=C(C=C(N)C=C1Cl)Cl	Nc1cc(Cl)nc(Cl)c1	6	[0, 1, 2, 3, 5, 6]
C1(=C(N=CN=C1)N)C#N	Nc1ncncc1C#N	6	[0, 1, 2, 3, 4, 5]
C12=C(N=CN1)C=NC=N2	[nH]1cnc2cncnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=O)O)OC=CC=1	OC(=O)c1occc1	5	[0, 4, 5, 6, 7]
N1C(Cl)=CC=C(C=1)N	Nc1ccc(Cl)nc1	6	[0, 1, 3, 4, 5, 6]
N1N=C(OC)C=CC=1Cl	COc1ccc(Cl)nn1	6	[0, 1, 2, 5, 6, 7]
[N+]1([O-])=CC=CC=C1	[O-][n+]1ccccc1	6	[0, 2, 3, 4, 5, 6]
N1C=C(O)C=CC=1	Oc1cccnc1	6	[0, 1, 2, 4, 5, 6]
C1(N=CC=CC=1O)O	Oc1cccnc1O	6	[0, 1, 2, 3, 4, 5]
C1=C(N=CC=C1O)O	Oc1ccnc(O)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(O)=CC=CC=1)[O-]	[O-][n+]1c(O)cccc1	6	[0, 1, 3, 4, 5, 6]
[N+]1(C=C(O)C=CC=1)[O-]	[O-][n+]1cccc(O)c1	6	[0, 1, 2, 4, 5, 6]
C1(C(=O)O)NC=CC=1	OC(=O)c1[nH]ccc1	5	[0, 4, 5, 6, 7]
S(C1=CN=CC=C1)(=O)(=O)O	OS(=O)(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
C1(C(=O)N)=NC=CN=C1	NC(=O)c1nccnc1	6	[0, 4, 5, 6, 7, 8]
C1(=C(N=CN=C1)N)C(=O)O	Nc1ncncc1C(=O)O	6	[0, 1, 2, 3, 4, 5]
N1C=C(N)C=CC=1	Nc1cccnc1	6	[0, 1, 2, 4, 5, 6]
N1=CC=C(N)C=C1	Nc1ccncc1	6	[0, 1, 2, 3, 5, 6]
N1(C(NC=CC1=O)=O)C	Cn1c(=O)[nH]ccc1=O	6	[0, 1, 2, 3, 4, 5]
O1C([C@H](C)CC1=O)=O	C[C@H]1CC(=O)OC1=O	0	[]
C1(=NC=CC=C1N)N	Nc1cccnc1N	6	[0, 1, 2, 3, 4, 5]
N1C(N)=CC=C(C=1)N	Nc1ccc(N)nc1	6	[0, 1, 3, 4, 5, 6]
N1C(N(C)C=CC=1N)=O	Cn1ccc(N)nc1=O	6	[0, 1, 2, 4, 5, 6]
N1=C(NC=C1C)C	Cc1[nH]cc(C)n1	5	[0, 1, 2, 3, 4]
[N+](C1=C(Cl)C=CC=C1)([O-])=O	[O-][N+](=O)c1ccccc1Cl	6	[1, 2, 4, 5, 6, 7]
N#CC1=CN=CC=C1	N#Cc1cccnc1	6	[2, 3, 4, 5, 6, 7]
N#CC1=CC=NC=C1	N#Cc1ccncc1	6	[2, 3, 4, 5, 6, 7]
S1N=C2C=CC=CC(=N1)2	s1nc2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=O)N)=C(N=CC=C1)Cl	NC(=O)c1cccnc1Cl	6	[0, 4, 5, 6, 7, 8]
[N+](C1=CC(C)=C(N=C1)Cl)([O-])=O	Cc1cc([N+](=O)[O-])cnc1Cl	6	[1, 2, 3, 5, 6, 7]
C(C1=CN=CC=C1)(=O)O	OC(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
C(C1=CN=CC=C1)(=O)N	NC(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
C1(C(=O)O)=C(N=CC=C1)N	Nc1ncccc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
[N+](C1C(=C[N+](=CC=1)[O-])C)([O-])=O	Cc1c[n+]([O-])ccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(=C(C(=O)N)N=CC=N1)C(=O)N	NC(=O)c1nccnc1C(=O)N	6	[0, 1, 5, 6, 7, 8]
N1C(=C(Br)C=C(C=1)C)N	Cc1cnc(N)c(Br)c1	6	[0, 1, 2, 4, 5, 6]
C1(NC=CC(=C1)C)=O	Cc1cc[nH]c(=O)c1	6	[0, 1, 2, 3, 4, 5]
N1C(=CC=C(C=1)O)C	Cc1ccc(O)cn1	6	[0, 1, 2, 3, 4, 5]
N1(C(C=CC=C1)=O)C	Cn1ccccc1=O	6	[0, 1, 2, 3, 4, 5]
[N+]1([O-])C(C)=CC=CC=1	Cc1cccc[n+]1[O-]	6	[0, 2, 4, 5, 6, 7]
N1C(=CC(=CC=1)C)N	Cc1ccnc(N)c1	6	[0, 1, 2, 3, 4, 5]
N1C(N)=CC=C(C=1)C	Cc1ccc(N)nc1	6	[0, 1, 3, 4, 5, 6]
N1C(=CC(=NC=1C)C)O	Cc1cc(O)nc(C)n1	6	[0, 1, 2, 3, 4, 5]
S(C1C=CC(=CC=1)N)(=O)(=O)N	Nc1ccc(S(=O)(=O)N)cc1	6	[1, 2, 3, 4, 5, 6]
C1(C(CCC1=O)=O)C	CC1C(=O)CCC1=O	0	[]
N1(C(CN(C(C1)=O)C)=O)C	CN1CC(=O)N(C)CC1=O	0	[]
N1C(=CC(=NC=1C)C)NN	Cc1cc(NN)nc(C)n1	6	[0, 1, 2, 3, 4, 5]
C1(OC(=O)C2=C1C=CC=N2)=O	O=C1OC(=O)c2ncccc12	6	[4, 5, 6, 7, 8, 9]
[N+](C1C=C([N+]([O-])=O)C=C(C#N)C=1)([O-])=O	[O-][N+](=O)c1cc(C#N)cc([N+](=O)[O-])c1	6	[1, 2, 3, 7, 8, 11]
N#CC1C(Br)=CC=CC=1	Brc1ccccc1C#N	6	[2, 3, 5, 6, 7, 8]
N1=C(C2C=CC=CC(N1)=2)Cl	Clc1n[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=O)N)=C(Cl)C=CC=C1Cl	NC(=O)c1c(Cl)cccc1Cl	6	[0, 4, 6, 7, 8, 9]
N1=CSC2=C1C=CC=C2	s1cnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=NC=CC=C(N=CC=N1)2	c1cnc2nccnc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+](C1C=C(CCl)C=CC=1)([O-])=O	[O-][N+](=O)c1cccc(CCl)c1	6	[1, 2, 3, 6, 7, 8]
N1NC2C=CC=CC(C=1)=2	[nH]1ncc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C1=CN=CC=C1)(=O)OC	COC(=O)c1cccnc1	6	[1, 2, 3, 4, 5, 6]
[N+](C1C=CC(NC)=CC=1)([O-])=O	CNc1ccc([N+](=O)[O-])cc1	6	[1, 2, 3, 4, 7, 8]
[N+](C1=C(C(N)=CC=C1)C)([O-])=O	Cc1c(N)cccc1[N+](=O)[O-]	6	[1, 2, 3, 5, 6, 7]
[N+](C1=C(C=CC(=C1)C)N)([O-])=O	Cc1ccc(N)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
C1(C(N)=CC=CC=1)CO	Nc1ccccc1CO	6	[0, 1, 3, 4, 5, 6]
N1C(OCC)=CC=CC=1	CCOc1ncccc1	6	[0, 1, 5, 6, 7, 8]
C1(N)C=CC(=CC=1)OC	COc1ccc(N)cc1	6	[0, 2, 3, 4, 5, 6]
C1(C(=O)NN)C(N)=CC=CC=1	NNC(=O)c1ccccc1N	6	[0, 5, 7, 8, 9, 10]
N1=C(C(=NC2=C1C=CC=C2)Cl)Cl	Clc1nc2ccccc2nc1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(/C=N/O)(C1=CC=C(Cl)C=C1)=O	O/N=C/C(=O)c1ccc(Cl)cc1	6	[4, 5, 6, 7, 9, 10]
N1C2C(=NC=CC=2)C=CC=1	c1cnc2cccnc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C2=C(C=CC=C2)N=CC=1	c1ccc2nccnc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+](C1C=CC(CC#N)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(CC#N)cc1	6	[1, 2, 3, 4, 8, 9]
S1(C=CC2=C1C=CC=C2)(=O)=O	O=S1(=O)C=Cc2ccccc12	6	[3, 4, 5, 6, 7, 8]
C1(C(=NC(C)=CC=1C)Cl)C#N	Cc1cc(C)c(C#N)c(Cl)n1	6	[0, 1, 2, 3, 5, 6]
C(C1=CC(CCl)=CC=C1)(=O)O	OC(=O)c1cccc(CCl)c1	6	[1, 2, 3, 6, 7, 8]
C(C1C=C(CCl)C=CC=1)(=O)N	NC(=O)c1cccc(CCl)c1	6	[1, 2, 3, 6, 7, 8]
C(C1C=CC(=CC=1)CCl)(=O)N	NC(=O)c1ccc(CCl)cc1	6	[1, 2, 3, 4, 5, 6]
C(C(C1=CC=CC=C1)N)(=O)N	NC(C(=O)N)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
N1C(=CC=C(C=1)CC)C	CCc1ccc(C)nc1	6	[0, 1, 2, 3, 4, 5]
C1(=C(C=C(C)C(=C1)C)O)N	Cc1cc(N)c(O)cc1C	6	[0, 1, 2, 3, 5, 6]
C1(=C(C(=NC=C1CO)C)O)CO	Cc1ncc(CO)c(CO)c1O	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C)N=C(C=1C)C)C	Cc1nc(C)c(C)nc1C	6	[0, 1, 2, 4, 5, 6]
N1C(=C2C=CC=CC(=CC=1Cl)2)Cl	Clc1nc(Cl)c2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+](C1C2=C(N=CC=C2)C=CC=1)([O-])=O	[O-][N+](=O)c1c2cccnc2ccc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[N+](C1=CC2C=CC=NC(C=C1)=2)([O-])=O	[O-][N+](=O)c1ccc2ncccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[N+](C1C2C(=CN=CC=2)C=CC=1)([O-])=O	[O-][N+](=O)c1cccc2cnccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[N+](C1C2=C(C=CC=C2)[N+](=CC=1)[O-])([O-])=O	[O-][N+](=O)c1c2ccccc2[n+]([O-])cc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C(=C2C=CC=CC(=CC=1N)2)Br	Nc1nc(Br)c2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(N=C2C=1C=CC=C2)C)Cl	Cc1nc2ccccc2nc1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C=C2C=CC=CC(=CC=1)2	c1ccc2cnccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C=C(C=C2)O)=CC=C1	Oc1ccc2ncccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
[N+]1(=CC2C=CC=CC(C=C1)=2)[O-]	[O-][n+]1ccc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CC(O)=C2C=1C=CC=C2)O	Oc1nc2ccccc2c(O)c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
N1C(N)=CC=C2C=1C=CC=C2	Nc1nc2ccccc2cc1	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
N1=C2C(C=C(C=C2)N)=CC=C1	Nc1ccc2ncccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(=NC=CC2=C1C=CC=C2)N	Nc1nccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C=C2C=CC=CC(=C1)2)N	Nc1ncc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(N)=CC=CC1=CN=CC=2	Nc1cccc2cnccc12	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
C(C1=C(CC(=O)O)C=CC=C1)(=O)O	OC(=O)Cc1c(C(=O)O)cccc1	6	[1, 2, 7, 8, 9, 10]
C1(C(=CC(=CC=1C)C)C)O	Cc1cc(C)c(O)c(C)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1([O-])C=CC(C(C)(C)C)=CC=1	CC(C)(C)c1cc[n+]([O-])cc1	6	[0, 2, 3, 4, 9, 10]
C1(C2=NC=CC=C2C=CC=1)C(=O)O	OC(=O)c1cccc2cccnc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(C2=CC=CC=C2)=CC=NC=1	c1ccc(c2ccncn2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(NC(C2C=CC=CC=2)=CC1=O)=O	O=c1[nH]c(=O)cc(c2ccccc2)[nH]1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1=C(NC=C1C)C2C=CC=CC=2	Cc1c[nH]c(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(C2=NC=CC=C2C=CC=1C)N	Cc1ccc2cccnc2c1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(CC(=O)O)C(=CC=C(C=1)OC)OC	COc1ccc(OC)c(CC(=O)O)c1	6	[0, 5, 6, 7, 8, 9]
N1(C2=CC=NC=C2)CCCCC1	C1CCN(c2ccncc2)CC1	6	[1, 2, 3, 4, 5, 6]
N1=CC=C(C2C=CC=CC=2)C=C1	c1ccc(c2ccncc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=NC2C=CC=CC(N1)=2)C(C)(C)C	CC(C)(C)c1[nH]c2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C2C(N)=CC=CC=2)CCCCC1	Nc1ccccc1N1CCCCC1	6	[1, 2, 4, 5, 6, 7]
C12C3N=CC=CC=3C=CC=1N=CC=C2	c1cnc2c(c1)ccc1ncccc21	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C12C3=C(N=CC=C3)C=CC=1N=CC=C2	c1cnc2ccc3ncccc3c2c1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N#CCC1C=C2C=CC=CC(=CC=1)2	N#CCc1ccc2ccccc2c1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C(C1N=CC=CC=1)(=O)C2C=CC=CC=2	O=C(c1ccccc1)c1ncccc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C(C1=CN=CC=C1)(=O)C2=CC=CC=C2	O=C(c1ccccc1)c1cnccc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C(=O)(C1C=CC=CC=1)C2=CC=NC=C2	O=C(c1ccccc1)c1ccncc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1C=C([N+]([O-])=O)C=CC=1CC2N=CC=CC=2)([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(Cc2ncccc2)cc1	12	[1, 2, 3, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1(=CC2C=CC=CC(C=C1)=2)C(=O)C	CC(=O)c1ccc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
O(C1=CC=C(C=C1)O)C2C=CC=CC=2	Oc1ccc(Oc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C(=O)(COC1C=C2C=CC=CC(=CC=1)2)O	OC(=O)COc1ccc2ccccc2c1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1C=CC(CC2C=CC=CC=2)=CC=1	C(c1ccccc1)c1ccncc1	12	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12]
C1(C(N)=CC=CC=1)C2C=CC=CC=2	Nc1ccccc1c1ccccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(C2=CC=CC=C2)=CC=C(C=C1)N	Nc1ccc(c2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C(N1CCCCC1)(=O)C2C=CC=CC=2	O=C(N1CCCCC1)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
N1C2=C(C=CC=C2)C3=C(C=1)C=CC=C3	c1cc2cnc3ccccc3c2cc1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1C(=NC2C=CC=CC(C1=O)=2)C3C=CC=CC=3	O=c1[nH]c(c2ccccc2)nc2ccccc12	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1(=C2C(C=CC=C2)=CC=N1)C3C=CC=CC=3	c1ccc(c2nccc3c2cccc3)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(=C(NC=N1)C2=CC=CC=C2)C3C=CC=CC=3	[nH]1cnc(c2ccccc2)c1c1ccccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N1NC(C2=CC=CC=C2)=CC=1C3=CC=CC=C3	[nH]1nc(c2ccccc2)cc1c1ccccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(=C(N=C(N=C1Cl)C2C=CC=CC=2)C3C=CC=CC=3)C#N	Clc1nc(c2ccccc2)nc(c2ccccc2)c1C#N	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C1(=C(N=C(NC1=O)C2C=CC=CC=2)C3=CC=CC=C3)C#N	O=c1[nH]c(c2ccccc2)nc(c2ccccc2)c1C#N	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1=C(C(C2=CC=CC=C2)=NC3=C1C=CC=C3)C4C=CC=CC=4	c1ccc(c2nc3ccccc3nc2c2ccccc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C1(C(Cl)=CN=CC=1Cl)N	Nc1c(Cl)cncc1Cl	6	[0, 1, 3, 4, 5, 6]
N1C(O)=CC=CC=1	Oc1ncccc1	6	[0, 1, 3, 4, 5, 6]
C(=O)(C1C=CN=CC=1)O	OC(=O)c1ccncc1	6	[2, 3, 4, 5, 6, 7]
[N+](C1=CC(C#N)=CC=C1)([O-])=O	[O-][N+](=O)c1cccc(C#N)c1	6	[1, 2, 3, 6, 7, 8]
C1(OC(=O)C2=C1C=NC=C2)=O	O=C1OC(=O)c2cnccc12	6	[4, 5, 6, 7, 8, 9]
N(C1N=C(C)C=CC=1)C(=O)C	CC(=O)Nc1nc(C)ccc1	6	[1, 2, 3, 5, 6, 7]
N1=CC(=C2C=CC=CC(=C1)2)Br	Brc1cncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(C=CC2=C1C=CC=C2)=O	O=c1[nH]c2ccccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CNC=1)C2C=CC=CC=2	[nH]1cnc(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C=CC(=CC=1)C2C=CN=CC=2	n1ccc(c2ccncc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC3=C(C(=O)O)C=CC=C3	OC(=O)c1ccccc1CN1C(=O)c2ccccc2C1=O	12	[2, 3, 4, 5, 6, 7, 12, 13, 17, 18, 19, 20]
C1(NC(C=CN1CC2=CC=CC=C2)=O)=O	O=c1[nH]c(=O)n(Cc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N#CC1=CC=C(C(=O)O)C=C1	OC(=O)c1ccc(C#N)cc1	6	[2, 3, 4, 5, 9, 10]
C12=C(N=CN=C1O)C=C(C=C2)Cl	Oc1ncnc2cc(Cl)ccc12	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1C(OC2C=CC=CC=2)=CC=CC=1Cl	Clc1nc(Oc2ccccc2)ccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1(C(OC(C1C)C2=CC=CC=C2)C3=CC=C(Cl)C=C3)C	CC1N(C)C(c2ccc(Cl)cc2)OC1c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18]
N1=C(N)C=CC=C1N	Nc1cccc(N)n1	6	[0, 1, 3, 4, 5, 6]
N1C(CC2C=CC=CC=2)=CC=CC=1	C(c1ccccc1)c1ncccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C12N=CC=CC1=CC=CC=2N	Nc1cccc2cccnc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C[C@H](C[C@@H]([C@H]1C)C#N)C(=C)C)=O	CC(=C)[C@H]1CC(=O)[C@H](C)[C@@H](C#N)C1	0	[]
[C@@H]1(C[C@@H](C(=C)C)CC([C@@H]1C)=O)C(=O)N	CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H](C(=O)N)C1	0	[]
[N+]1(C(Cl)=CC=CC=1Cl)[O-]	[O-][n+]1c(Cl)cccc1Cl	6	[0, 1, 3, 4, 5, 6]
C12C(=NC3=C(N1C)C=CC=C3)C(=O)NC(N=2)=O	Cn1c2ccccc2nc2c(=O)[nH]c(=O)nc12	14	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 13, 14, 15]
N1=C(C=CN1)Br	Brc1cc[nH]n1	5	[0, 1, 2, 3, 4]
N1=C(N=[N+]=[N-])NN=C1C	Cc1n[nH]c(N=[N+]=[N-])n1	5	[0, 1, 5, 6, 7]
N1=C(C([N+]([O-])=O)=CN=C1O)O	[O-][N+](=O)c1cnc(O)nc1O	6	[0, 1, 2, 6, 7, 8]
[N+](C1=C(N=CN=C1O)O)([O-])=O	[O-][N+](=O)c1c(O)ncnc1O	6	[1, 2, 3, 4, 5, 6]
N1=NC=CC=C1O	Oc1cccnn1	6	[0, 1, 2, 3, 4, 5]
N1=NC(=CC=C1O)O	Oc1ccc(O)nn1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC=CC=1O)O	Oc1ccnc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC=NC=1O)N)N	Nc1ncnc(O)c1N	6	[0, 1, 2, 3, 4, 5]
[N+](C1=C(N=C(C=C1)Cl)Cl)([O-])=O	[O-][N+](=O)c1ccc(Cl)nc1Cl	6	[1, 2, 3, 4, 5, 6]
[N+]1(C(=CC([N+]([O-])=O)=CC=1)Br)[O-]	[O-][N+](=O)c1cc[n+]([O-])c(Br)c1	6	[0, 1, 2, 3, 7, 8]
N1C(Br)=CC=CC=1Br	Brc1cccc(Br)n1	6	[0, 1, 3, 4, 5, 6]
[N+](C1C=NC(Cl)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(Cl)nc1	6	[1, 2, 3, 4, 6, 7]
[N+]1(C(=CC([N+]([O-])=O)=CC=1)Cl)[O-]	[O-][N+](=O)c1cc[n+]([O-])c(Cl)c1	6	[0, 1, 2, 3, 7, 8]
C1(=C(N=CC=C1N)Br)Cl	Nc1ccnc(Br)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(N=CC=CC=1O)Br	Oc1cccnc1Br	6	[0, 1, 2, 3, 4, 5]
N1C=C(C=C(C=1)O)Br	Oc1cncc(Br)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Br)C=CC=1)[O-]	[O-][n+]1cccc(Br)c1	6	[0, 1, 2, 4, 5, 6]
[N+](C1=C(C(Br)=CN=C1)N)([O-])=O	Nc1c(Br)cncc1[N+](=O)[O-]	6	[1, 2, 3, 5, 6, 7]
N1C(=C(C)C=C(C=1)Br)N	Cc1cc(Br)cnc1N	6	[0, 1, 2, 4, 5, 6]
N1C=C(I)C=CC=1	Ic1cccnc1	6	[0, 1, 2, 4, 5, 6]
N1C(=C(C)C=C(C=1)Br)Br	Cc1cc(Br)cnc1Br	6	[0, 1, 2, 4, 5, 6]
N1C=C(N)C=C(C=1)Br	Nc1cncc(Br)c1	6	[0, 1, 2, 4, 5, 6]
C1=C(N=CC=C1N)Br	Nc1ccnc(Br)c1	6	[0, 1, 2, 3, 4, 5]
C1(N=CC(O)=C(C=1)O)C(=O)O	OC(=O)c1cc(O)c(O)cn1	6	[0, 1, 2, 3, 5, 6]
[N+]1(N=C(OC)C=CC=1Cl)[O-]	COc1ccc(Cl)[n+]([O-])n1	6	[0, 1, 2, 5, 6, 7]
[N+]1([O-])C=CC(=CC=1)O	[O-][n+]1ccc(O)cc1	6	[0, 2, 3, 4, 5, 6]
C1(C(=O)N)C(=NC=NC=1)O	NC(=O)c1cncnc1O	6	[0, 4, 5, 6, 7, 8]
[N+](C1C=C(C)[N+](=CC=1)[O-])([O-])=O	Cc1cc([N+](=O)[O-])cc[n+]1[O-]	6	[1, 2, 3, 5, 6, 7]
C1(=NC=NC=C1C)O	Cc1cncnc1O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CN=C1O)O)C	Cc1c(O)ncnc1O	6	[0, 1, 2, 3, 4, 5]
N1N=C(C=C(C=1O)C)O	Cc1cc(O)nnc1O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CN=C1C)NN)Cl	Cc1ncnc(NN)c1Cl	6	[0, 1, 2, 3, 4, 5]
N1=C(N=C(C=C1N)O)SC	CSc1nc(N)cc(O)n1	6	[0, 1, 2, 3, 4, 5]
N#CC1C=C(Br)C=NC=1	Brc1cncc(C#N)c1	6	[2, 3, 4, 6, 7, 8]
N#CC1C=C(Cl)N=CC=1	Clc1nccc(C#N)c1	6	[2, 3, 4, 6, 7, 8]
C1(C(=O)O)=C(N=CC=C1)Br	OC(=O)c1cccnc1Br	6	[0, 4, 5, 6, 7, 8]
N1C(=C(Br)C=CC=1N)C	Cc1nc(N)ccc1Br	6	[0, 1, 2, 4, 5, 6]
C1(C(=O)O)C(I)=CN=CC=1	OC(=O)c1ccncc1I	6	[0, 4, 6, 7, 8, 9]
C1(=C(C=C(N=C1)Cl)Cl)C(=O)N	NC(=O)c1cnc(Cl)cc1Cl	6	[0, 1, 2, 3, 4, 5]
[N+]1(C2=C(C=CC=C2)C=C(C=1)Br)C	C[n+]1cc(Br)cc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(N=CN=C1C2=CC=CC=C2)NN)Cl	NNc1ncnc(c2ccccc2)c1Cl	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(C2=C(C=CC=C2)N=CC=1C)N	Cc1cnc2ccccc2c1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=CNC=1C)C2C=CC=CC=2	Cc1[nH]cc(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N#CC1N=CC=CC=1Br	Brc1cccnc1C#N	6	[2, 3, 4, 5, 6, 7]
N1C(NN=CC1=O)=O	O=c1[nH]ncc(=O)[nH]1	6	[0, 1, 2, 3, 4, 5]
C(#N)NC(=N)C	CC(=N)NC#N	0	[]
[N+]1(N=C(O)C=CC=1)[O-]	[O-][n+]1nc(O)ccc1	6	[0, 1, 2, 4, 5, 6]
C1(=C(Cl)C=NC=N1)NN	NNc1ncncc1Cl	6	[0, 1, 3, 4, 5, 6]
N1=C(C=C(N=C1)Cl)NN	NNc1ncnc(Cl)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(=C(N)C=CC=N1)[O-]	Nc1[n+]([O-])nccc1	6	[0, 1, 3, 4, 5, 6]
N1N=C(C=CC=1N)O	Nc1ccc(O)nn1	6	[0, 1, 2, 3, 4, 5]
C1(=NN=CC=N1)SC	CSc1nccnn1	6	[0, 1, 2, 3, 4, 5]
[N+](C1=C(N=CN=C1)NN)([O-])=O	NNc1ncncc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(=NN=CC=C1N)N	Nc1ccnnc1N	6	[0, 1, 2, 3, 4, 5]
N1=C(C=NN=C1C)N	Cc1nncc(N)n1	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC=NC=1N)N)N	Nc1ncnc(N)c1N	6	[0, 1, 2, 3, 4, 5]
C1(C(Cl)=CC=NC=1)Br	Clc1ccncc1Br	6	[0, 1, 3, 4, 5, 6]
[N+]1(=CC(Cl)=CC(=C1)Cl)[O-]	[O-][n+]1cc(Cl)cc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
C(#N)SC1N=CC=NC=1	N#CSc1nccnc1	6	[3, 4, 5, 6, 7, 8]
C1(N=CC=CC=1Cl)O	Oc1ncccc1Cl	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(Cl)C=CC=1)[O-]	[O-][n+]1cccc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
C1(=C(N=CC=C1O)O)Cl	Oc1ccnc(O)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=CN=C1Cl)Cl)C	Cc1c(Cl)ncnc1Cl	6	[0, 1, 2, 3, 4, 5]
[N+](C1N=CC=CC=1O)([O-])=O	[O-][N+](=O)c1ncccc1O	6	[1, 2, 3, 4, 5, 6]
C12=C(N=CNC1=S)NC=N2	S=c1[nH]cnc2[nH]cnc12	9	[0, 1, 2, 3, 4, 5, 7, 8, 9]
C1(N=CC=CC=1Br)N	Nc1ncccc1Br	6	[0, 1, 2, 3, 4, 5]
C1=C(N=CC=C1Br)N	Nc1nccc(Br)c1	6	[0, 1, 2, 3, 4, 5]
N1=CC=CC=C1	c1ccncc1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC2=C1N=CN=C2)N	Nc1[nH]c2ncncc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(N=CN=C1OC)Cl)N	COc1ncnc(Cl)c1N	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)N)NC=CC=1	NC(=O)c1[nH]ccc1	5	[0, 4, 5, 6, 7]
N1C2=C(N=CN2)C(=NC=1N)N	Nc1nc(N)c2nc[nH]c2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1=C(C(C)=CC(=N1)Cl)NN	Cc1cc(Cl)nnc1NN	6	[0, 1, 2, 4, 5, 6]
C1=C(N=CC=C1N)N	Nc1ccnc(N)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(OC)C=NC=N1)N	COc1cncnc1N	6	[0, 1, 4, 5, 6, 7]
N1N=C(OC)C=CC=1N	COc1ccc(N)nn1	6	[0, 1, 2, 5, 6, 7]
N1N(C=CC=1C)C	Cn1ccc(C)n1	5	[0, 1, 2, 3, 4]
N1(N=CC=C1C)C	Cn1nccc1C	5	[0, 1, 2, 3, 4]
N1=C(N=C(N)C=C1N)C	Cc1nc(N)cc(N)n1	6	[0, 1, 2, 3, 5, 6]
N1C2NC=NC=2C=CC=1Cl	Clc1ccc2nc[nH]c2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C2=C(C=NC=N2)N=CC=1O	Oc1cnc2cncnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(N=C(C=C1)Cl)Cl)C(=O)NN	NNC(=O)c1ccc(Cl)nc1Cl	6	[0, 1, 2, 3, 4, 5]
N1C2=C(C=CC=N2)N=C1	[nH]1cnc2cccnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1=CC(=CC(=C1)C)Br	Cc1cncc(Br)c1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC=CC=1C(=O)OC)O	COC(=O)c1ccnc(O)n1	6	[0, 1, 2, 3, 4, 5]
C1([N+]([O-])=O)C(N(C)C=CC=1)=O	Cn1cccc([N+](=O)[O-])c1=O	6	[0, 4, 5, 7, 8, 9]
N1C2=C(N=CN=C2)NC=1C	Cc1[nH]c2ncncc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(C(C)=C(C=N1)Br)Br)NN	Cc1c(Br)cnc(NN)c1Br	6	[0, 1, 2, 4, 5, 6]
[N+]1([O-])=CC(C)=CC=C1	Cc1ccc[n+]([O-])c1	6	[0, 2, 3, 5, 6, 7]
C1=C(N=CC=C1OC)O	COc1ccnc(O)c1	6	[0, 1, 2, 3, 4, 5]
N1(C(C=CC=C1)=O)OC	COn1ccccc1=O	6	[0, 1, 2, 3, 4, 5]
C1(N(C=CN=1)C)CC#N	Cn1ccnc1CC#N	5	[0, 1, 2, 3, 4]
N1(N(C(=O)C=CC1=O)C)C	Cn1n(C)c(=O)ccc1=O	6	[0, 1, 2, 4, 5, 6]
[N+]1(N=C(OC)C=CC=1C)[O-]	COc1ccc(C)[n+]([O-])n1	6	[0, 1, 2, 5, 6, 7]
[N+]1(N=C(OC)C=CC=1OC)[O-]	COc1ccc(OC)[n+]([O-])n1	6	[0, 1, 2, 5, 6, 7]
C1(N=C(C)C=C(N=1)C)N	Cc1cc(C)nc(N)n1	6	[0, 1, 2, 4, 5, 6]
N1=C(C=C(N=C1)OCC)NN	CCOc1ncnc(NN)c1	6	[0, 1, 2, 3, 4, 5]
C1(C#N)=C(Cl)C=CC=C1O	Oc1cccc(Cl)c1C#N	6	[0, 3, 5, 6, 7, 8]
C1(=C(Cl)C=CC=C1O)C=O	Oc1cccc(Cl)c1C=O	6	[0, 1, 3, 4, 5, 6]
C12N=CC=NC1=CC=NC=2	c1ncc2nccnc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=CNC2=C1C=CC=C2	[nH]1cnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(=O)(COC1N=CC=CC=1)O	OC(=O)COc1ncccc1	6	[4, 5, 6, 7, 8, 9]
N1(C=CC(C=C1)=O)CC(=O)O	OC(=O)Cn1ccc(=O)cc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(=CC(=CC=1)Br)OCC)[O-]	CCOc1cc(Br)cc[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
N1=C(C=C(Cl)C=C1C)C	Cc1cc(Cl)cc(C)n1	6	[0, 1, 2, 3, 5, 6]
[N+]1(=C(C=C(C=C1C)Cl)C)[O-]	Cc1cc(Cl)cc(C)[n+]1[O-]	6	[0, 1, 2, 3, 4, 5]
C1(C(=CC=NC=1)OCC)F	CCOc1ccncc1F	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C#N)N=CC=1)CC	CC[n+]1ccnc(C#N)c1	6	[0, 1, 2, 5, 6, 7]
[N+](C1C=C(CC)[N+](=CC=1)[O-])([O-])=O	CCc1cc([N+](=O)[O-])cc[n+]1[O-]	6	[1, 2, 3, 6, 7, 8]
[N+]1(C(C(=O)N)=CC=CC=1)C	C[n+]1ccccc1C(=O)N	6	[0, 1, 5, 6, 7, 8]
C1=C(N=CC=C1O)OCC	CCOc1nccc(O)c1	6	[0, 1, 2, 3, 4, 5]
C1=C(N=CC=C1OCC)O	CCOc1ccnc(O)c1	6	[0, 1, 2, 3, 4, 5]
C1=C(N=CC=C1OC)OC	COc1ccnc(OC)c1	6	[0, 1, 2, 3, 4, 5]
N1C=C(C=C(C=1)OC)OC	COc1cncc(OC)c1	6	[0, 1, 2, 3, 4, 5]
C1(C(NC)=CC=NC=1)C	CNc1ccncc1C	6	[0, 1, 4, 5, 6, 7]
C1(=C(C=NC(=C1)C)C)N	Cc1cc(N)c(C)cn1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=CC=C1OCC)C	CCOc1ccnc(C)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=CC=C(C=1)N)OCC	CCOc1ccc(N)cn1	6	[0, 1, 2, 3, 4, 5]
N1=C(C=C(N=C1)C)OCC	CCOc1ncnc(C)c1	6	[0, 1, 2, 3, 4, 5]
C1([N+](=CC=CN1C)CC)=O	CC[n+]1c(=O)n(C)ccc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(C=CN(C=1)CC)=O)C	CCn1ccc(=O)[n+](C)c1	6	[0, 1, 2, 3, 4, 5]
C1(N(C=NC(C=1)=N)CC)OC	CCn1cnc(=N)cc1OC	6	[0, 1, 2, 3, 4, 5]
C1(N=CC=C2C=1C=CN=C2)O	Oc1c2c(ccn1)cncc2	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(N=CN=C1C=CC=C2)N	Nc1ncnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=NC2C=CC=CC(C(=C1)N)=2	Nc1cnnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(N)C=CN=C1C=CN=C2	Nc1ccnc2ccncc12	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
N1=C2N=CC=CC2=CC=C1N	Nc1ccc2cccnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(N=CN=C1C=CC=C2)NN	NNc1ncnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(\NC1=CC=CC=C1)(=N/O)C	CC(=N/O)/Nc1ccccc1	6	[2, 3, 4, 5, 6, 7]
C(=N)(CC1C=CC=CC=1)N	NC(=N)Cc1ccccc1	6	[3, 4, 5, 6, 7, 8]
C1(C(=O)N)=C(C=C(N=C1)C)C	Cc1cc(C)c(C(=O)N)cn1	6	[0, 4, 5, 6, 7, 8]
N(C1=CN=CC=C1)C(C)C	CC(C)Nc1cccnc1	6	[1, 2, 3, 4, 5, 6]
N1C(N)=CC=CC=1OCCC	CCCOc1cccc(N)n1	6	[0, 1, 3, 4, 5, 6]
N1=C(N=CC=C1C(C)(C)C)O	CC(C)(C)c1ccnc(O)n1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(=NC=CC=1)OCC)CC	CCOc1nccc[n+]1CC	6	[0, 1, 2, 3, 4, 5]
N1=C(N=CC=C1N)C(C)(C)C	CC(C)(C)c1nccc(N)n1	6	[0, 1, 2, 3, 4, 5]
C12N(CC=C(C=1)Cl)C=CC=C2	ClC1=CCN2C=CC=CC2=C1	0	[]
O1C2C3C=NC=CC(C1C=C2)=3	O1C2C=CC1c1cnccc21	6	[2, 3, 4, 5, 6, 7]
N#CC1C(CC(=O)O)=CC=CC=1	OC(=O)Cc1ccccc1C#N	6	[2, 3, 8, 9, 10, 11]
N12C(=CC=C(C1)O)C=CC=C2	OC1=CC=C2N(C1)C=CC=C2	0	[]
[N+]1(=C2C(N=CC=C2)=CC=C1)C	C[n+]1cccc2ncccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(=CC2=CC=CN=C(C=C1)2)C	C[n+]1ccc2ncccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1N=C(C2C=CC=CC(C=1N)=2)C	Cc1nnc(N)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[N+]1(C=C(OCC)C=C(C=1)OCC)[O-]	CCOc1cc(OCC)c[n+]([O-])c1	6	[0, 1, 2, 6, 7, 8]
C1(=CC(N)=CC=N1)C(C)(C)C	CC(C)(C)c1nccc(N)c1	6	[0, 1, 2, 4, 5, 6]
[N+]1(C=NC(C(C)(C)C)=CC=1)C	C[n+]1ccc(C(C)(C)C)nc1	6	[0, 1, 2, 3, 8, 9]
N1C(C2=CC=CC=C2)=CN=CC=1	c1ccc(c2nccnc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1C(=CN=C(C=1)[2H])C2=CC=CC=C2	c1ccc(c2nccnc2)cc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
O(C1N=CC=CC=1)C2N=CC=CC=2	O(c1ccccn1)c1ccccn1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1C(=NC=NC=1NN)C2=CC=CC=C2	NNc1ncnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(N2CCCCC2)=CC(Br)=CC=N1	Brc1ccnc(N2CCCCC2)c1	6	[0, 7, 8, 10, 11, 12]
N1(C2C(Cl)=CN=CC=2)CCCCC1	Clc1cnccc1N1CCCCC1	6	[1, 2, 4, 5, 6, 7]
N1(C2N=CC=CC=2)CCCCC1	C1CCN(c2ncccc2)CC1	6	[1, 2, 3, 4, 5, 6]
N1(C2=CN=CC=C2)CCCCC1	C1CCN(c2cccnc2)CC1	6	[1, 2, 3, 4, 5, 6]
N1C(=C(C(=O)Cl)C=NC=1C2=CC=CC=C2)Cl	ClC(=O)c1cnc(c2ccccc2)nc1Cl	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C=CC(OC2C=CC=CC=2)=CC=1	O(c1ccccc1)c1ccncc1	12	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12]
C1(N=CC=CC=1)SC2C=CC=CC=2	S(c1ccccc1)c1ncccc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1=C(C=C2C=CC=CC(=C1)2)OCC	CCOc1ncc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(NC2=CC=CC=C2)=CC=CC=1N	Nc1nc(Nc2ccccc2)ccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C(=O)(C(CCC(C1C=CC=CC=1)Br)Br)O	OC(=O)C(Br)CCC(Br)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
N1(C2C=C(C)N=CC=2)CCCCC1	Cc1nccc(N2CCCCC2)c1	6	[1, 2, 3, 5, 6, 7]
C1(=NC(C)=CC=C1)N2CCCCC2	Cc1cccc(N2CCCCC2)n1	6	[0, 1, 2, 4, 5, 6]
C12=C(N=C(C=C1)N)C=CC3=C2N=CC=C3	Nc1ccc2c(n1)ccc1cccnc21	14	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
N1C(=NC(Cl)=C(C=1NN)C2=CC=CC=C2)N(C)C	CN(C)c1nc(Cl)c(c2ccccc2)c(NN)n1	12	[0, 1, 2, 3, 5, 6, 9, 10, 11, 12, 13, 14]
[N+]1([O-])C(CCCCCCCC)=CC=CC=1	CCCCCCCCc1[n+]([O-])cccc1	6	[0, 2, 11, 12, 13, 14]
N(C1=CC=NC=C1)(CCCC)CCCC	CCCCN(CCCC)c1ccncc1	6	[1, 2, 3, 4, 5, 6]
N1C(=NC(N)=NC=1N)N	Nc1nc(N)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
N1C2=C(C=CC=N2)C(=CC=1O)NN	NNc1cc(O)nc2ncccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N=CC=CN=1)NN	NNc1ncccn1	6	[0, 1, 2, 3, 4, 5]
N1=C(N=CC=C1OC)N	COc1ccnc(N)n1	6	[0, 1, 2, 3, 4, 5]
C1(N=CC(C#N)=CN=1)C(C)(C)C	CC(C)(C)c1ncc(C#N)cn1	6	[0, 1, 2, 3, 6, 7]
C1(=C(N=CC(=C1)O)O)C(=O)O	Oc1cnc(O)c(C(=O)O)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C=C(C=1)OCC)F)[O-]	CCOc1cc(F)c[n+]([O-])c1	6	[0, 1, 2, 3, 4, 5]
[N+]1([O-])C=CC(=CC=1)Br	[O-][n+]1ccc(Br)cc1	6	[0, 2, 3, 4, 5, 6]
C1=C(N=CC=C1OCC)N	CCOc1ccnc(N)c1	6	[0, 1, 2, 3, 4, 5]
C1(N2CCCCC2)N=CC=C(C=1)C	Cc1ccnc(N2CCCCC2)c1	6	[0, 7, 8, 9, 10, 11]
N1C(=C(C)NC=1)C	Cc1[nH]cnc1C	5	[0, 1, 2, 4, 5]
N1C(=NC=CC=1N)SCC	CCSc1nccc(N)n1	6	[0, 1, 2, 3, 4, 5]
[N+]1(=C(Cl)C=CC=N1)[O-]	[O-][n+]1ncccc1Cl	6	[0, 1, 3, 4, 5, 6]
C1([N+]([O-])=O)N=CC(Br)=CC=1OC	COc1cc(Br)cnc1[N+](=O)[O-]	6	[0, 4, 5, 6, 8, 9]
C1(N=CC(Cl)=CC=1Cl)OCC([O-])=O	[O-]C(=O)COc1ncc(Cl)cc1Cl	6	[0, 1, 2, 3, 5, 6]
C1(=C(C=C(N=C1)Cl)OCC)C(=O)O	CCOc1cc(Cl)ncc1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(=C(C=C(N=C1)O)O)C(=O)OCC	CCOC(=O)c1cnc(O)cc1O	6	[0, 1, 2, 3, 4, 5]
N1C(=C(C(=O)O)C=NC=1C2=CC=CC=C2)O	OC(=O)c1cnc(c2ccccc2)nc1O	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
S(N(C1C=CC=CC=1)CCBr)(C2=CC=C(C=C2)C)(=O)=O	Cc1ccc(S(=O)(=O)N(CCBr)c2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
C1(=C(C(C)=CC(=C1)Br)N)Br	Cc1cc(Br)cc(Br)c1N	6	[0, 1, 2, 4, 5, 6]
C(/C=C/C1C=CC=CC=1)(N(CC)CC)=O	CCN(CC)C(=O)/C=C/c1ccccc1	6	[3, 4, 5, 6, 7, 8]
C12NC3C=CC=CC(C=1CCN=C2)=3	C1Cc2c([nH]c3ccccc23)C=N1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(#CC1C=CC=CC=1)C(=O)O	OC(=O)C#Cc1ccccc1	6	[2, 3, 4, 5, 6, 7]
N(C(=O)C)(C1C=CC=CC=1)C	CN(C(=O)C)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
O1C(C2C=CC=CC=2)C1C3C=CC=CC=3	O1C(c2ccccc2)C1c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C(C(C1=CC=CC=C1)Br)(C(=O)C)Br	CC(=O)C(Br)C(Br)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
C1(C(=CC=C(C=1)Br)OC)C=O	COc1ccc(Br)cc1C=O	6	[0, 1, 2, 3, 4, 5]
S(OC1C(C=O)=CC=CC=1)(=O)(=O)C2C=CC=CC=2	O=Cc1ccccc1OS(=O)(=O)c1ccccc1	12	[2, 3, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C(N1C(CC)CCCC1)#N	CCC1N(C#N)CCCC1	0	[]
N1(C(C2C(C=CC(C(C1=O)2)C)C(=O)OC)=O)C3=CC=CC=C3	COC(=O)C1C=CC(C)C2C(=O)N(c3ccccc3)C(=O)C12	6	[16, 17, 18, 19, 20, 21]
C(C1C(C(N(C)C)=O)CC=CC1)(N(C)C)=O	CN(C)C(=O)C1CC=CCC1C(=O)N(C)C	0	[]
C1(=CNC2C1=CC=CC=2)CC(C(=O)O)NC	CNC(Cc1c[nH]c2ccccc12)C(=O)O	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
O1/C(C=CC2C1=CC=CC=2)=N/O	O/N=c1/oc2ccccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(CONC(=O)CC1=CC=CC=C1)(=O)O	OC(=O)CONC(=O)Cc1ccccc1	6	[7, 8, 9, 10, 11, 12]
C1(C2CC3CC1CC(C3)C2)(C4C(N)=CC=CC=4)C#N	Nc1ccccc1C1(C#N)C2CC3CC(C2)CC1C3	6	[10, 11, 13, 14, 15, 16]
C(#C)[C@@]1(CC[C@H](C2=CC=CC=C2)CC1)O	O[C@@]1(C#C)CC[C@H](c2ccccc2)CC1	6	[7, 8, 9, 10, 11, 12]
C(NC1=CC=CC=C1)(C(C2CCCCC2)O)=O	OC(C1CCCCC1)C(=O)Nc1ccccc1	6	[2, 3, 4, 5, 6, 7]
C12C(=C(C(=O)O)C3C(N=1)=CC=CC=3)C4C=CC=CC(N2)=4	OC(=O)c1c2c(cccc2)nc2[nH]c3ccccc3c12	17	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C12(C(CC1CCC2)C#N)[N+]3(C)CCCC3	C[N+]1(C23CCCC2CC3C#N)CCCC1	0	[]
C12(C(C3=CCCCC(CC1)3)CC2C#N)[N+]4(C)CCCC4	C[N+]1(C23CCC4CCCC=C4C2CC3C#N)CCCC1	0	[]
S(OC(C1C([N+]([O-])=O)=CC=CC=1)C#N)(C2=CC=C(C=C2)C)(=O)=O	Cc1ccc(S(=O)(=O)OC(C#N)c2c([N+](=O)[O-])cccc2)cc1	12	[3, 4, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
[N+]1(=C(C(=C(O)C2C1=CC=CC=2)C(=O)O)C)[O-]	Cc1[n+]([O-])c2ccccc2c(O)c1C(=O)O	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(C[C@H](C[C@H](CC2=CC=C(C=C2)O)CI)CI)C=CC(O)=CC=1	IC[C@H](C[C@H](CI)Cc1ccc(O)cc1)Cc1ccc(O)cc1	12	[0, 8, 9, 10, 11, 12, 13, 19, 20, 21, 23, 24]
C1(=C([N+]([O-])=O)C(OC)=CC=C([N+]([O-])=O)1)C=O	COc1ccc([N+](=O)[O-])c(C=O)c1[N+](=O)[O-]	6	[0, 1, 5, 8, 9, 10]
C(C([NH-])C1=CC=CC=C1)(=O)OC	COC(=O)C([NH-])c1ccccc1	6	[4, 5, 6, 7, 8, 9]
N1(N=C2C=CC=CC(=N1)2)CCO	OCCn1nc2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N(CCCN=1)C)SC	CSC1=NCCCN1C	0	[]
N12C(C(=C(O)C3=C1C(=CC=C3)CC2)C4=CC=CC=C4)=O	Oc1c2c3n(CCc3ccc2)c(=O)c1c1ccccc1	16	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C12=C(NC=CC1=O)C(Cl)=CC=C2Cl	Clc1ccc(Cl)c2c(=O)cc[nH]c12	10	[0, 1, 2, 3, 4, 5, 7, 9, 10, 11]
C1(C(N2C3C(=CC=CC(C=1O)=3)CCC2)=O)C4C=CC=CC=4	Oc1c2c3n(CCCc3ccc2)c(=O)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 15, 16, 17, 18, 19, 20]
C(C#N)(NC1=CC=C(C=C1)Cl)(C(C)C)C	CC(C)C(C)(Nc1ccc(Cl)cc1)C#N	6	[4, 5, 6, 7, 8, 9]
C1(C(=NC2C=C(OC)C=CC(C=1Cl)=2)Cl)C3=CC=CC=C3	COc1ccc2c(Cl)c(c3ccccc3)c(Cl)nc2c1	16	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
C1(C(N(C2C=CC=CC(C=1O)=2)C)=O)I	Cn1c(=O)c(I)c(O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(SC1C(=NN=C(C=1)Cl)C2=CC=CC=C2)(=S)N(C)C	CN(C)C(=S)Sc1cc(Cl)nnc1c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(=C(C(C2=CC=CC=C2)=NN(C1=O)C)O)SC(=S)N(C)C	CN(C)C(=S)Sc1c(O)c(c2ccccc2)nn(C)c1=O	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(C(OC(C)=CC=1O)=O)SC(=S)N(C)C	CN(C)C(=S)Sc1c(O)cc(C)oc1=O	6	[0, 1, 2, 3, 5, 6]
C1(C(N2C=CC=CC(=NC=1O)2)=O)SC(=S)N(C)C	CN(C)C(=S)Sc1c(O)nc2ccccn2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(N(C2C=CC=CC=2)C(=NC=1O)C3=CC=CC=C3)=O)SC(=S)N(CC)CC	CCN(CC)C(=S)Sc1c(O)nc(c2ccccc2)n(c2ccccc2)c1=O	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
C1(C(=CC(NC=1C)=O)O)C(=O)O	Cc1[nH]c(=O)cc(O)c1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(C(N(C2C=CC=CC(C=1O)=2)CCCC)=O)CC3=CC=CC=C3	CCCCn1c(=O)c(Cc2ccccc2)c(O)c2c1cccc2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 17, 18, 19, 20, 21, 22]
C1(C(N2C3C(=CC=CC(C=1O)=3)CCC2)=O)NC(=O)C	CC(=O)Nc1c(O)c2cccc3CCCn(c1=O)c23	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(SC1C(=NN=C(C=1)Cl)C2=CC=CC=C2)(N3CCCCC3)=S	Clc1nnc(c2ccccc2)c(SC(=S)N2CCCCC2)c1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(=C(C(C2C=CC=CC(C1=O)=2)=O)Cl)OC3=CC=CC=C3	ClC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O	12	[3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19]
N1=C(C(OC)=CC(=N1)O)C2C=CC=CC=2	COc1cc(O)nnc1c1ccccc1	12	[0, 1, 2, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(=C(C2C=CC=C(C(NC1=O)=2)F)O)C3=CC=CC=C3	Oc1c2c([nH]c(=O)c1c1ccccc1)c(F)ccc2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
N12C(=NC(=C(C1=O)C)O)SC=C2	Cc1c(O)nc2sccn2c1=O	9	[0, 1, 2, 3, 4, 5, 9, 10, 11]
N12C(C(=CN=C1NC=C2)C#N)=O	O=c1n2cc[nH]c2ncc1C#N	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C1SC=CC=1)(C#N)(NC2=CC=C(C=C2)Cl)C	CC(Nc1ccc(Cl)cc1)(C#N)c1sccc1	11	[1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
N12C(C(=C(O)N=C1C=CC=C2)CCC)=O	CCCc1c(O)nc2n(cccc2)c1=O	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(=C(C2C=CC=CC(NC1=O)=2)O)SC(=S)N(C)C	CN(C)C(=S)Sc1c(=O)[nH]c2ccccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(C#N)(NC1=CC=C(C=C1)Cl)(C(C)(C)C)C	CC(C)(C)C(C)(Nc1ccc(Cl)cc1)C#N	6	[4, 5, 6, 7, 8, 9]
C1(N(C(C)=CC(=C1)Cl)C)=O	Cn1c(C)cc(Cl)cc1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(C2C=CC=CC(OC1=O)=2)O)SC(=S)N(C)C	CN(C)C(=S)Sc1c(=O)oc2ccccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(N(C2C=CC=CC(C=1Cl)=2)C)=O)C3C=CC=CC=3	Cn1c(=O)c(c2ccccc2)c(Cl)c2c1cccc2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1(C(N(C2=CC=CC=C2)C3=C(C=1O)C=CC=C3)=O)C(=O)C	CC(=O)c1c(O)c2c(cccc2)n(c2ccccc2)c1=O	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C1(=NC2C=CC=CC(N1)=2)CC3=C(C(=O)O)C=CC=C3	OC(=O)c1c(Cc2[nH]c3ccccc3n2)cccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 15, 16, 17, 18]
C1(C(=NC2C=CC=CC(C=1Cl)=2)Cl)C3C=CC=CC=3	Clc1nc2c(c(Cl)c1c1ccccc1)cccc2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C1(=C(C2C=C(F)C=CC(NC1=O)=2)O)C3C=CC=CC=3	Oc1c2cc(F)ccc2[nH]c(=O)c1c1ccccc1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1(C(N2CCC3C(=C(C=1O)C=CC=3)2)=O)C(=O)OCC	CCOC(=O)c1c(O)c2cccc3CCn(c1=O)c23	10	[0, 1, 2, 5, 6, 7, 8, 10, 11, 12]
N(=C(/C1C=CC=CC=1)C)\C2=CC=C(C=C2)Cl	CC(=N/c1ccc(Cl)cc1)/c1ccccc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
N12C(C(CCCl)=C(N=C1C=CC=C2C)C)=O	Cc1cccc2nc(C)c(CCCl)c(=O)n12	10	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12]
C1(C(N(C2C=CC=CC(C=1O)=2)CC)=O)CC	CCn1c(=O)c(CC)c(O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(O)=CC(N1)=O)C2C=CC=CC=2	Oc1cc(=O)[nH]nc1c1ccccc1	12	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(C(=CC(=NC=1C)N)O)C(=O)OCC	CCOC(=O)c1c(C)nc(N)cc1O	6	[0, 1, 2, 3, 4, 5]
C1(=C(C(C(=O)OCC)=C(N=C1N)C)O)CC2=CC=CC=C2	CCOC(=O)c1c(C)nc(N)c(Cc2ccccc2)c1O	12	[0, 1, 2, 8, 9, 10, 15, 16, 17, 18, 19, 20]
C1(=C(CC(C)(C)CC1=O)Cl)SC2C=CC=CC=2	CC1(C)CC(Cl)=C(Sc2ccccc2)C(=O)C1	6	[11, 12, 13, 14, 15, 16]
C1(C(NC(C)=CC=1O)=O)SC2C=CC=CC=2	Cc1[nH]c(=O)c(Sc2ccccc2)c(O)c1	12	[0, 1, 2, 3, 5, 6, 10, 11, 12, 13, 14, 15]
C1(C(NC(C)=CC=1O)=O)SC2C=CC(Cl)=CC=2	Cc1[nH]c(=O)c(Sc2ccc(Cl)cc2)c(O)c1	12	[0, 1, 2, 3, 5, 6, 10, 11, 12, 13, 15, 16]
C1(C(N(C)C(=CC=1O)C)=O)[N+]([O-])=O	Cn1c(C)cc(O)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 4, 5, 6]
N1C(C=C(C=O)C2=C1C=CC=C2)C3=CC=C(C=C3)F	Fc1ccc(C2Nc3ccccc3C(C=O)=C2)cc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=C2N(CCCC2)C(C=C1Cl)=O)C(=O)OC	COC(=O)c1c(Cl)cc(=O)n2CCCCc12	6	[0, 1, 2, 7, 8, 9]
C1(C(=C2C=CC=CN(C=1)2)C(=O)OCC)C(=O)O	CCOC(=O)c1c2n(cccc2)cc1C(=O)O	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N12C(=NC(=C(C1=O)CC)O)SC=C2	CCc1c(O)nc2sccn2c1=O	9	[0, 1, 2, 3, 4, 5, 10, 11, 12]
N1=C(C(O)=CC(N1C)=S)C2C=CC=CC=2	Cn1nc(c2ccccc2)c(O)cc1=S	12	[0, 1, 2, 4, 5, 6, 9, 10, 11, 12, 13, 14]
C1(C(NC(C)=CC=1O)=O)C2C=CC=CC=2	Cc1[nH]c(=O)c(c2ccccc2)c(O)c1	12	[0, 1, 2, 3, 5, 6, 9, 10, 11, 12, 13, 14]
C1=C(C2C=CC=CC(NC1=O)=2)OCC(=O)O	OC(=O)COc1cc(=O)[nH]c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=C(O)C=C2N1C=CC=C2)C3C=CC=CC=3)=O	Oc1cc2n(cccc2)c(=O)c1c1ccccc1	16	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N(=C(/C1SC=CC=1)C)\C2=CC=C(C=C2)Cl	CC(=N/c1ccc(Cl)cc1)/c1sccc1	11	[2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(C(=C(CCCC)C(NC=1C)=O)O)C(=O)C	CCCCc1c(O)c(C(=O)C)c(C)[nH]c1=O	6	[0, 1, 2, 7, 8, 9]
C12=C(N(C)C(C=C1O)=O)CC(CC2=O)(C)C	Cn1c(=O)cc(O)c2C(=O)CC(C)(C)Cc12	6	[0, 1, 2, 4, 5, 6]
C1(C(=C(C(C)C)C(NC=1C)=O)O)C(=O)C	CC(C)c1c(=O)[nH]c(C)c(C(=O)C)c1O	6	[0, 1, 2, 6, 7, 8]
N1=C(C(=C(C)C2=C1C=CC=C2)Br)O	Cc1c(Br)c(O)nc2ccccc12	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(=C(C2C=C(Cl)C(=CC(NC1=O)=2)Cl)O)CCCC	CCCCc1c(O)c2cc(Cl)c(Cl)cc2[nH]c1=O	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C1(SC2=CC(=C(Cl)C=C2Cl)Cl)=C(O)CCCC1=O	OC1=C(Sc2cc(Cl)c(Cl)cc2Cl)C(=O)CCC1	6	[2, 3, 4, 5, 7, 8]
C1(=C(C2C=C(F)C=CC(NC1=O)=2)O)Cl	Oc1c(Cl)c(=O)[nH]c2ccc(F)cc12	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C1(=C(C(C#N)=C(NC1=O)C)O)CC2=CC=CC=C2	Cc1[nH]c(=O)c(Cc2ccccc2)c(O)c1C#N	12	[0, 1, 2, 5, 6, 7, 12, 13, 14, 15, 16, 17]
C1(=C2N(CCC2)C(C=C1O)=O)C(=O)OCC	CCOC(=O)c1c(O)cc(=O)n2CCCc12	6	[0, 1, 2, 6, 7, 8]
N1(C(C=C(O)C=C1C)=O)CC2C=CC=CC=2	Cc1n(Cc2ccccc2)c(=O)cc(O)c1	12	[0, 1, 2, 3, 5, 6, 10, 11, 12, 13, 14, 15]
C1(C(NC(C(=O)N)=O)=CC=CC=1)C(=O)O	NC(=O)C(=O)Nc1c(C(=O)O)cccc1	6	[0, 1, 8, 9, 10, 11]
N1=C2N(CCS2)C(C(=C1O)C)=O	Cc1c(O)nc2SCCn2c1=O	6	[0, 1, 2, 6, 7, 8]
C1(CC(NC2N=CC=CC=2)=O)=C(Cl)C=CC=C1Cl	Clc1cccc(Cl)c1CC(=O)Nc1ncccc1	12	[0, 4, 5, 6, 7, 8, 9, 11, 13, 14, 15, 16]
N12C(C(=CN=C1C=CC=C2C)CC(Cl)C)=O	CC(Cl)Cc1cnc2cccc(C)n2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(C(=CN=C1C=CC(=C2)C)CCCl)Cl	Cc1ccc2ncc(CCCl)c(Cl)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N12C(C(=C(C)N=C1C=CC=C2)CCCl)=O	Cc1nc2n(cccc2)c(=O)c1CCCl	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
N12C(C(=CN=C1C=CC=C2C)CCCl)=O	Cc1cccc2ncc(CCCl)c(=O)n12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=C(CC)C(NC=1C)=O)O)C(=O)C	CCc1c(O)c(C(=O)C)c(C)[nH]c1=O	6	[0, 1, 2, 5, 6, 7]
N12C(C(=CN=C1C=CC=C2)CCCl)=O	ClCCc1cnc2n(cccc2)c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N12C(=NC(=C(C1=O)CCCl)C)SC=C2	Cc1nc2sccn2c(=O)c1CCCl	9	[0, 1, 2, 3, 4, 5, 11, 12, 13]
C1(C(=C(O)C=C(N1C)C)\C(=N/OCC)C)=O	CCO/N=C(C)/c1c(O)cc(C)n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(C(N(C)C(=CC=1O)C)=O)SC2C=CC=CC=2	Cn1c(C)cc(O)c(Sc2ccccc2)c1=O	12	[0, 1, 2, 4, 5, 6, 11, 12, 13, 14, 15, 16]
C12=C(NC(C=C1O)=O)CC(CC2=O)(C)C	CC1(C)CC(=O)c2c(O)cc(=O)[nH]c2C1	6	[0, 1, 2, 3, 4, 5]
C1(C(=C(C2C=CC=CC(N1C3=CC=CC=C3)=2)O)C)=O	Cc1c(O)c2c(cccc2)n(c2ccccc2)c1=O	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
N12C(C(=CN=C1C=CC=C2)CC(Cl)C)=O	CC(Cl)Cc1cnc2n(cccc2)c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2=C(C=CC=C2)N=CC=1CCCl)Cl	ClCCc1cnc2ccccc2c1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=C(C2C=CC(=CC(O1)=2)O)C)CCO)=O	Cc1c(CCO)c(=O)oc2cc(O)ccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(C(=O)NC=1CC(CC2=O)(C)C)CC)O	CCc1c(O)c2C(=O)CC(C)(C)Cc2[nH]c1=O	6	[0, 1, 2, 3, 5, 6]
N1=C2N(CCS2)C(C(=C1O)CC)=O	CCc1c(O)nc2SCCn2c1=O	6	[0, 1, 2, 6, 7, 8]
C12=C(N(C)C(C(=C1O)CC)=O)CC(CC2=O)(C)C	CCc1c(O)c2C(=O)CC(C)(C)Cc2n(C)c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(NC(C=C1O)=O)CC(=O)O)C(=O)O	OC(=O)Cc1[nH]c(=O)cc(O)c1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(N(C=CC=C1/C=C/C(=O)O)C2C=CC=CC=2)=S	OC(=O)/C=C/c1c(=S)n(c2ccccc2)ccc1	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16]
C1(N(C(C)(C)C)C=CC=C1\C=C(/C(=O)O)C)=S	CC(=C/c1cccn(C(C)(C)C)c1=S)/C(=O)O	6	[0, 1, 6, 7, 8, 9]
##C1(C(=CC=CN1C)C=O)=[Se]	Cn1cccc(C=O)c1=[Se]	6	[0, 1, 2, 3, 4, 5]
##C1(N(C=CC=C1C=O)C2=CC=CC=C2)=[Se]	O=Cc1c(=[Se])n(c2ccccc2)ccc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(C(NC=CC=1)=S)C=O	O=Cc1ccc[nH]c1=S	6	[0, 1, 2, 3, 4, 5]
C1(C(=C(C)C=C(N=1)C)C#N)SC(C)(C)C	Cc1cc(C)c(C#N)c(SC(C)(C)C)n1	6	[0, 1, 2, 4, 5, 6]
C1(N(C2C=CC(Cl)=CC=2)C=CC=C1C=O)=S	Clc1ccc(n2cccc(C=O)c2=S)cc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(N(C=CC=C1C=O)C(C)C)=S	CC(C)n1cccc(C=O)c1=S	6	[0, 1, 2, 3, 4, 5]
C1(C(=CC=CN1CC=C)C=O)=S	C=CCn1cccc(C=O)c1=S	6	[0, 1, 2, 3, 4, 5]
C1(N(C(C)(C)C)C=CC=C1CO)=S	CC(C)(C)n1cccc(CO)c1=S	6	[0, 1, 6, 7, 8, 9]
C1(C(C(CC(=O)C2=CC=CC=C2)O)=CC=CN1C(C)(C)C)=S	CC(C)(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S	12	[0, 1, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C1(C(C=O)=CC=CN=1)SCC2=CC=CC=C2	O=Cc1c(SCc2ccccc2)nccc1	12	[0, 1, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
S1C(C(C2C=CC(Cl)=CC=2)=CC3=C1N=CC=C3)=O	Clc1ccc(c2cc3cccnc3sc2=O)cc1	16	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(C(=C(C=C(N1C2C=CC(=CC=2)Cl)C)C)C(=O)C)=S	CC(=O)c1c(C)cc(C)n(c2ccc(Cl)cc2)c1=S	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(N(C2=CC=C(N(C)C)C=C2)C=CC=C1C=O)=S	CN(C)c1ccc(n2cccc(C=O)c2=S)cc1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
N1(C(C(C=O)=CC=C1)=S)C2C(=CC=CC=2C)C	Cc1cccc(C)c1n1cccc(C=O)c1=S	12	[0, 1, 2, 5, 6, 7, 9, 10, 11, 12, 13, 14]
N1(C(C(C=O)=CC=C1)=S)C(C2=CC=CC=C2)C	CC(n1cccc(C=O)c1=S)c1ccccc1	12	[0, 1, 2, 5, 6, 7, 10, 11, 12, 13, 14, 15]
C1(N(C=CC=C1C=O)C(CC)C)=S	CCC(C)n1cccc(C=O)c1=S	6	[0, 1, 2, 3, 4, 5]
N1(C(C(C=O)=CC=C1)=S)C2C(=CC(=CC=2)Cl)Cl	Clc1ccc(n2cccc(C=O)c2=S)c(Cl)c1	12	[0, 1, 2, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(N(C2=CC=C([N+]([O-])=O)C=C2)C=CC=C1C=O)=S	[O-][N+](=O)c1ccc(n2cccc(C=O)c2=S)cc1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
N1(C(C(C=O)=CC=C1)=S)C2=C(Cl)C=CC=C2Cl	Clc1cccc(Cl)c1n1cccc(C=O)c1=S	12	[0, 1, 2, 5, 6, 7, 9, 10, 12, 13, 14, 15]
C1(=C(N(C)N=C1C2C=CC([N+]([O-])=O)=CC=2)Cl)C=O	Cn1nc(c2ccc([N+](=O)[O-])cc2)c(C=O)c1Cl	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 13, 14]
C1(=C(N(C)N=C1C2C=CC(OC)=CC=2)Cl)C=O	COc1ccc(c2nn(C)c(Cl)c2C=O)cc1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 12, 13]
C1(C(C=C(OC=1)CO)=O)OC	COc1coc(CO)cc1=O	6	[0, 1, 2, 3, 4, 5]
N1C(=C2C(C#N)=CC=CC(=NC=1N)2)N	Nc1nc(N)c2c(cccc2C#N)n1	10	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11]
N1NC2=CC(Cl)=CC=C(C=1N)2	Nc1n[nH]c2cc(Cl)ccc12	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
N1=C(C2C=CC=CC(N1)=2)N	Nc1n[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C2C(=CC=CC=2F)C(=N1)N	Nc1n[nH]c2c(F)cccc12	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
N1NC2=CC(C(F)(F)F)=CC=C(C=1N)2	Nc1n[nH]c2cc(C(F)(F)F)ccc12	9	[0, 1, 2, 3, 4, 9, 10, 11, 12]
C12C(=NNC1=CC=C(C=2)Br)N	Nc1n[nH]c2ccc(Br)cc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1=C(C2=C(F)C=CC=C(N1)2)N	Nc1n[nH]c2cccc(F)c12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
N1=C(C2=C(Cl)C=CC=C(N1)2)N	Nc1n[nH]c2cccc(Cl)c12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
N1=C(C2=C(I)C=CC=C(N1)2)N	Nc1n[nH]c2cccc(I)c12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
C12NN=C(C1=CC=CC=2C(F)(F)F)N	Nc1n[nH]c2c1cccc2C(F)(F)F	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12C(=NNC1=CC=C(C=2)F)N	Nc1n[nH]c2ccc(F)cc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(=NC2=NC=CC=C(C=1O)2)N	Nc1nc(O)c2cccnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(N=CN=C1O)=NC=CC=2	Oc1ncnc2ncccc12	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C12C(=NC=NC1=CC=CC=2F)N	Nc1ncnc2cccc(F)c12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1N=CC=C(C=1)\C=N/O	O/N=C\c1ccnnc1	6	[0, 1, 2, 3, 4, 5]
N1N=CC=C(C(C=O)C=O)C=1	O=CC(C=O)c1ccnnc1	6	[0, 1, 2, 3, 4, 10]
C1(B(O)O)C(O)=CC=CC=1	OB(O)c1ccccc1O	6	[0, 4, 6, 7, 8, 9]
C1(=C(NC(C(C)(C)C)=O)C=CC=C1)B(O)O	OB(O)c1ccccc1NC(=O)C(C)(C)C	6	[0, 1, 9, 10, 11, 12]
C1(B(O)O)C(=CC=NC=1)OC	COc1ccncc1B(O)O	6	[0, 4, 5, 6, 7, 8]
C1(C(=O)NN)=C(N=CC=C1)C	Cc1ncccc1C(=O)NN	6	[0, 5, 6, 7, 8, 9]
C(=O)NC1=C(Br)C=CC=C1	Brc1ccccc1NC=O	6	[3, 4, 6, 7, 8, 9]
N1C(=O)COC2C1=CC=CC=2	O=C1COc2ccccc2N1	6	[5, 6, 7, 8, 9, 10]
N1C(=C(Br)C=C(C=1)C)Cl	Cc1cnc(Cl)c(Br)c1	6	[0, 1, 2, 4, 5, 6]
N1C(=CC(O)=C2C=1C=CC=C2)N	Nc1nc2ccccc2c(O)c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
##N1C(=C[Se]C=1C)C2=CC=CC=C2	CC1=NC(c2ccccc2)=C[Se]1	6	[6, 7, 8, 9, 10, 11]
##N1C(=C[Se]C=1C)C2=CC=CC=C2	FAIL	11	[]
C1(\C(OCC1)=O)=N/O	O/N=C\1CCOC1=O	0	[]
C1(C(=O)O)C(=CC(=CC=1)OC)CCC=C	COc1ccc(C(=O)O)c(CCC=C)c1	6	[0, 4, 5, 6, 7, 8]
C12C(C(=O)O)C1C(C)C=C2	CC1C=CC2C1C2C(=O)O	0	[]
N1C(=NNC=1N)C2=CC=CC=C2	Nc1[nH]nc(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C(C(=O)O)(C1C=CC=CC=1)(C2=CC=CC=C2)S	OC(=O)C(S)(c1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(C([O-])=O)C(Cl)=CC=CC=1	[O-]C(=O)c1ccccc1Cl	6	[0, 4, 6, 7, 8, 9]
N1=CC2C=CC=CC(C=C1CO)=2	OCc1ncc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(OC(OC2=CC=CC=C2)=CC=1)C(=O)Cl	ClC(=O)c1ccc(Oc2ccccc2)o1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
C1(=C(C(C2=CC=CC=C2)=C(O1)C#N)C3=CC=CC=C3)N	Nc1oc(C#N)c(c2ccccc2)c1c1ccccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1(C(=COC=1)CO)C=O	OCc1cocc1C=O	5	[0, 1, 2, 3, 4]
S1C2C(O)CCC1C=CC2	OC1CCC2SC1CC=C2	0	[]
C1(SC2=CC=C(C)C=C2)=C(C(C#N)=CC=C1)C	Cc1ccc(Sc2cccc(C#N)c2C)cc1	12	[0, 2, 3, 4, 5, 7, 8, 9, 10, 13, 14, 15]
C12(C(OC(CC1(C3C=CC=CC=3)O)=O)O2)C4C=CC=CC=4	OC1(c2ccccc2)CC(=O)OC2OC12c1ccccc1	12	[6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
C(C(NC1=CC=CC=C1)C)(=O)O	CC(Nc1ccccc1)C(=O)O	6	[3, 4, 5, 6, 7, 8]
C1(SC(NN)=NN=1)NC(=O)C2C=CC=CC=2	NNc1sc(NC(=O)c2ccccc2)nn1	11	[0, 1, 2, 5, 6, 10, 11, 12, 13, 14, 15]
N1(C(=NN=C1N)S)C(C)C	CC(C)n1c(N)nnc1S	5	[0, 1, 2, 3, 4]
C1(SC(C=O)=C2C=1C=CC=C2)[Si](C(C)(C)C)(C)C	CC(C)(C)[Si](C)(C)c1sc(C=O)c2ccccc12	9	[0, 1, 2, 5, 6, 7, 8, 9, 10]
N1(C(=CC=C1C=O)C(=O)OCC)CC2=CC=CC=C2	CCOC(=O)c1n(Cc2ccccc2)c(C=O)cc1	11	[0, 1, 2, 3, 4, 13, 14, 15, 16, 17, 18]
C1(C(NC=CC=1)=O)C(=O)OC	COC(=O)c1ccc[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
S1C(C2C=CC=CC(C1=O)=2)=O	O=C1SC(=O)c2ccccc12	6	[2, 3, 4, 5, 6, 7]
C1(\C(C2C=CC=CC(C1)=2)=O)=N/O	O/N=C\1Cc2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
C1(N(C=CC=1)C)C=C(C#N)C#N	Cn1cccc1C=C(C#N)C#N	5	[0, 1, 2, 3, 4]
N1(C(OC(C)(C)C)=O)C(=CC=C1C=O)C(=O)OCC	CCOC(=O)c1n(C(=O)OC(C)(C)C)c(C=O)cc1	5	[0, 8, 9, 10, 11]
C(NC1=C(/C=C/C=O)C=CC=C1)(=O)C2=CC=CC=C2	O=C/C=C/c1c(NC(=O)c2ccccc2)cccc1	12	[2, 3, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
B(C1=CC=C(OC)C=C1)(O)O	COc1ccc(B(O)O)cc1	6	[1, 2, 3, 4, 7, 8]
C(C(=O)C1=CC=CC=C1)(C(CC(=O)O)C2C=CC=CC=2)Br	OC(=O)CC(C(Br)C(=O)c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19]
C1(/C=C/C(=O)O)OC=CC=1	OC(=O)/C=C/c1occc1	5	[0, 6, 7, 8, 9]
C(=C/C(=O)O)/C1=C2C(C=CC=C2)=NC=C1	OC(=O)/C=C/c1ccnc2ccccc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C(=CC=C(C=1)C=O)O)OCCC	CCCOc1cc(C=O)ccc1O	6	[0, 1, 2, 3, 4, 5]
N1=C2C(C=CC(=C2)N)=CC3=C1C=C(N)C=C3	Nc1ccc2cc3ccc(N)cc3nc2c1	14	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 14, 15]
C1(=C2C(C=CC=C2)=C(C=C1)NC=O)C(=O)C	CC(=O)c1ccc(NC=O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C2C(C=CC=C2)=C(C=C1)NC=O)C(=O)OC	COC(=O)c1ccc(NC=O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(NC=O)C=CC(C#N)=1)C=CC=C2	O=CNc1ccc(C#N)c2ccccc12	10	[0, 1, 2, 6, 7, 8, 11, 12, 13, 14]
C(/C1=CC(O)=C(C=C1)OC)=C(/C=O)CCCCC	CCCCCC(=C/c1ccc(OC)c(O)c1)/C=O	6	[1, 2, 3, 5, 6, 7]
C1(C(=C(C(C)(C)C)C=C(C=1N)C(C)(C)C)NC=O)C	Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1NC=O	6	[0, 1, 2, 7, 8, 9]
C1=C(C2C=C(OC)C=CC(NC1=O)=2)O	COc1ccc2[nH]c(=O)cc(O)c2c1	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
N1=C(C=C(OC)C2=C1C=CC=C2)O	COc1cc(O)nc2ccccc12	10	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11]
N1=CNC(CC(N)(Br)CO)=C1	NC(Br)(CO)Cc1[nH]cnc1	5	[0, 1, 2, 3, 10]
C1(=C(C=C(C(=C1)Br)C(C)(C)C)Br)C(C)(C)C	Brc1cc(C(C)(C)C)c(Br)cc1C(C)(C)C	6	[0, 1, 2, 3, 4, 5]
C1(C(C)(C)C)C(NC=O)=CC=CC=1	CC(C)(C)c1ccccc1NC=O	6	[0, 5, 9, 10, 11, 12]
C1(=CC(C(C)(C)C)=CC=C1NC=O)C(C)(C)C	CC(C)(C)c1ccc(NC=O)c(C(C)(C)C)c1	6	[0, 1, 2, 7, 8, 9]
N(C(C)(C)C)(C=O)C1=CC=C(N(C)C)C=C1	CN(C)c1ccc(N(C=O)C(C)(C)C)cc1	6	[7, 8, 9, 10, 14, 15]
[N+](C1C(=CC(NC=O)=CC=1C)C)([O-])=O	Cc1cc(NC=O)cc(C)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 8, 9]
N1(C(CN(C(C1)C(C)(C)C)C=O)C(C)(C)C)C=O	O=CN1CC(C(C)(C)C)N(C=O)CC1C(C)(C)C	0	[]
N1C2=C(C(C(=O)O)=C3C=1C(=CC=C3)C)C=CC=C2C	Cc1cccc2c1nc1c(C)cccc1c2C(=O)O	14	[0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
N1C2=C(C=CC=C2OC)C(=CC=1C3C=CC=CC=3)O	COc1c2nc(c3ccccc3)cc(O)c2ccc1	16	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=C2C(C=CC=C2)=CC=C1C=O)CCC	CCCc1c2ccccc2ccc1C=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(C)(C)C)CC2CC(CC(C1)C2)Br	CC(C)(C)C1CC2CC(Br)CC(C2)C1	0	[]
C12NC3C=CC=CC(C1=CC(=C(C=2)O)C)=3	Cc1cc2c([nH]c3ccccc23)cc1O	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(OC(C=O)=CC=1)C2C(C(F)(F)F)=CC=CC=2	FC(F)(F)c1c(c2oc(C=O)cc2)cccc1	11	[0, 1, 2, 5, 6, 7, 8, 13, 14, 15, 16]
N12C(C(C=O)=C(N=C1C=CC(=C2)C)SC3C=CC=CC=3)=O	Cc1ccc2nc(Sc3ccccc3)c(C=O)c(=O)n2c1	16	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
C1(/C2=C(SCC3=C1C=CC=C3)SC=C2)=C/CCBr	BrCC/C=C/1c2c(CSc3sccc13)cccc2	11	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C(NC(CCCCCCCCCCC)C)=O)=C(C=CC(=C1)Cl)OC	CCCCCCCCCCCC(C)NC(=O)c1cc(Cl)ccc1OC	6	[0, 17, 18, 19, 20, 21]
N1(C(SC(/C1=O)=C/C2C=C(Br)C=CC=2)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2cccc(Br)c2)/C1=O	6	[7, 8, 9, 11, 12, 13]
C1(=C(SC2=C(Br)C=CC=C2)C=CC(=C1)SC)NC(=O)C	CSc1cc(NC(=O)C)c(Sc2ccccc2Br)cc1	12	[0, 1, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
N1(C(SC(/C1=O)=C/C2=CC=C(C=C2)F)=S)C(C(=O)O)C	CC(N1C(=S)SC(=C/c2ccc(F)cc2)/C1=O)C(=O)O	6	[7, 8, 9, 10, 11, 12]
C(C1C(COC2=CC=C(C=C2)Cl)=CC=CC=1)(=O)O	OC(=O)c1c(COc2ccc(Cl)cc2)cccc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
S(C1C2=C(C=CC=C2)C=CC=1)C3=C(CN(CCO)CCO)C=CC=C3	OCCN(CCO)Cc1ccccc1Sc1c2ccccc2ccc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 21, 22, 23, 24]
N1(C(SC(/C1=O)=C/C2=CC=C(C=C2)Cl)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2ccc(Cl)cc2)/C1=O	6	[7, 8, 9, 10, 11, 12]
C(C1=C(C=CC(=C1)Cl)OC)(NC(=N)N)=O	COc1ccc(Cl)cc1C(=O)NC(=N)N	6	[1, 2, 3, 4, 5, 6]
C12C(N(C(=S)CN=C1C3=CC=CC=C3)C)=CC=C(C=2)Cl	CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc12	12	[0, 1, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18]
C1(C(NC(C)C)=O)=C(C=CC(=C1)Cl)OC	COc1ccc(Cl)cc1C(=O)NC(C)C	6	[0, 7, 8, 9, 10, 11]
C1(C(NC2C(Cl)=CC=CC=2)=O)=C(C=CC(=C1)Cl)OC	COc1c(C(=O)Nc2c(Cl)cccc2)cc(Cl)cc1	12	[0, 3, 4, 6, 7, 8, 9, 11, 12, 13, 14, 15]
C1(C(NCC(CNC2=CC=C(C=C2)Cl)O)=O)C(F)=CC=CC=1	OC(CNC(=O)c1c(F)cccc1)CNc1ccc(Cl)cc1	12	[0, 7, 8, 9, 10, 11, 12, 16, 18, 19, 20, 21]
C(C1=C(Cl)C=CC=C1)(C2=C(Cl)C=CC=C2)Cl	ClC(c1ccccc1Cl)c1ccccc1Cl	12	[1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14]
[N+](C1=CC(C(=O)O)=C(C=C1)OCCC)([O-])=O	CCCOc1ccc([N+](=O)[O-])cc1C(=O)O	6	[1, 2, 3, 7, 8, 9]
N(C(C1=C(C=CC(=C1)Cl)O)=O)=C(N)N	NC(=NC(=O)c1cc(Cl)ccc1O)N	6	[2, 3, 4, 5, 6, 7]
N1C(=CN=C2C=1C=CC=C2)C(OCC)OCC	CCOC(OCC)c1cnc2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N(\C(C1=C(C=CC(=C1)Cl)O)=O)=C(/NC)N	CN/C(=N\C(=O)c1cc(Cl)ccc1O)N	6	[2, 3, 4, 5, 6, 7]
C1(C2=C(SCC3=C1C=CC=C3)C=CC=C2)OCCN(C)C	CN(C)CCOC1c2c(CSc3ccccc13)cccc2	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
S(C1C(CO)=CC=CC=1)C2C=CC(OC)=CC=2	COc1ccc(Sc2c(CO)cccc2)cc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16]
C(C1=C(C=CC(=C1)Cl)OC)(NC(=N)NCCCCC)=O	CCCCCNC(=N)NC(=O)c1cc(Cl)ccc1OC	6	[1, 2, 3, 4, 5, 6]
C(C1C=C(N)C(SC2C(CN(C)C)=CC(=CC=2)F)=CC=1)(F)(F)F	CN(C)Cc1cc(F)ccc1Sc1ccc(C(F)(F)F)cc1N	12	[1, 2, 3, 5, 7, 8, 13, 14, 15, 16, 18, 19]
C1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)=CCCBr	BrCCC=C1c2ccccc2CCc2ccccc12	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C(NC2C=CC(=CC=2)Br)=O)=C(C=CC(=C1)Cl)OC	COc1c(C(=O)Nc2ccc(Br)cc2)cc(Cl)cc1	12	[0, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15]
C1(C(NC2C=CC(C(=O)O)=CC=2)=O)=C(C=CC(=C1)Cl)OC	COc1c(C(=O)Nc2ccc(C(=O)O)cc2)cc(Cl)cc1	12	[0, 3, 4, 5, 6, 10, 11, 13, 14, 15, 16, 17]
C1(=C(NC(C(NC2=C(C(=O)OC)C=CC(=C2)Cl)=O)=O)C=C(C=C1)Cl)C(=O)OC	COC(=O)c1ccc(Cl)cc1NC(=O)C(=O)Nc1cc(Cl)ccc1C(=O)OC	12	[0, 1, 6, 7, 12, 13, 14, 15, 19, 20, 21, 22]
N(\C(C1=C(C=CC(=C1)Cl)O)=O)=C(/NCCC2=CC=CC=C2)N	NC(=N/C(=O)c1cc(Cl)ccc1O)/NCCc1ccccc1	12	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 19, 20]
C1(C(NC2C=CC(=CC=2)Cl)=O)=C(C=CC(=C1)Cl)OC	COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1	12	[0, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15]
C1(=C(C=C(C(=C1)Cl)Cl)N)C=O	Nc1cc(Cl)c(Cl)cc1C=O	6	[0, 1, 2, 3, 4, 5]
C1(CN(C)C)=C(Cl)C=CC=C1	CN(C)Cc1ccccc1Cl	6	[0, 5, 7, 8, 9, 10]
N1C(=C(C=O)NC=1CCCC)Cl	CCCCc1[nH]c(C=O)c(Cl)n1	5	[0, 1, 2, 5, 6]
C1(SCC2C1=CC=CC=2)=O	O=C1SCc2ccccc12	6	[3, 4, 5, 6, 7, 8]
C1(C(=O)O)=C(SSC2=CC=CC=C2)C=CC=C1	OC(=O)c1c(SSc2ccccc2)cccc1	12	[0, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(=C(SC2C=CC(OC)=CC=2)C=CC=C1)C(=O)Cl	COc1ccc(Sc2ccccc2C(=O)Cl)cc1	12	[0, 1, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
N1C(=C(SC2C=CC=CC=2)CNC=1SC)CCl	CSC1=NC(CCl)=C(Sc2ccccc2)CN1	6	[4, 5, 6, 7, 8, 9]
C1(=C(SC2=CC=C(Cl)C=C2)C=C[N+](=C1)[O-])C(=O)O	[O-][n+]1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1	12	[0, 1, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
S(C1=CC=C(C(=O)CBr)C=C1)(N(CC)CC)(=O)=O	CCN(CC)S(=O)(=O)c1ccc(C(=O)CBr)cc1	6	[1, 2, 3, 4, 9, 10]
C1(=C(C(C)=NNC1=O)C)C#N	Cc1n[nH]c(=O)c(C#N)c1C	6	[0, 1, 2, 4, 5, 6]
C1(=C(C=CC(=C1)Cl)I)CO	OCc1cc(Cl)ccc1I	6	[0, 1, 2, 3, 4, 5]
C(=N)(SCCCN(C)C)N	CN(C)CCCSC(=N)N	0	[]
N#CC1C(SC2=CC=CC=C2)=CC=CC=1	N#Cc1c(Sc2ccccc2)cccc1	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C(SC2=C(C=C(C=C2)OC)OC)=CC=CC=1)C(=O)Cl	COc1ccc(Sc2ccccc2C(=O)Cl)c(OC)c1	12	[0, 1, 3, 4, 5, 6, 7, 8, 13, 14, 15, 16]
N1(CCC(Cl)CCC1)C	CN1CCCC(Cl)CC1	0	[]
C1(=C(SC2=CC(O)=C(C=C2)F)C=CC=C1)CN(C)C	CN(C)Cc1ccccc1Sc1cc(O)c(F)cc1	12	[0, 1, 3, 4, 5, 7, 8, 9, 11, 12, 13, 14]
C1([N+]([O-])=O)C(SC2=C(C(=O)Cl)C=CC=C2)=CC=C(C(F)(F)F)C=1	[O-][N+](=O)c1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)Cl	12	[0, 4, 6, 7, 11, 12, 13, 14, 15, 16, 17, 22]
N1C2C(=CC=CC=2)NCC1	C1CNc2ccccc2N1	6	[1, 2, 3, 4, 5, 6]
N1C(SC=C1O)=O	Oc1[nH]c(=O)sc1	5	[0, 1, 2, 3, 4]
C(C1=CC(N)=C(SC2C(CC(=O)O)=CC=C(C=2)F)C=C1)(F)(F)F	Nc1cc(C(F)(F)F)ccc1Sc1c(CC(=O)O)ccc(F)c1	12	[1, 2, 3, 5, 7, 8, 13, 14, 15, 16, 18, 19]
C(=O)(CC1C=C(OC2C=CC=CC=2)C=CC=1)O	OC(=O)Cc1cc(Oc2ccccc2)ccc1	12	[3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C(C1C(CSC2C=CC=CC=2)=CC=CC=1)(=O)O	OC(=O)c1c(CSc2ccccc2)cccc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(NC2=CC(Cl)=C(C=C(O1)2)O)=O	Oc1cc2oc(=O)[nH]c2cc1Cl	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C(SCC1C(N(C)C)=CC=CC=1)(=N)N	CN(C)c1ccccc1CSC(=N)N	6	[3, 4, 8, 9, 10, 11]
S(C1=C(C=C(C=C1)Cl)N)C2=C(CN(C)C)C=CC=C2	CN(C)Cc1ccccc1Sc1c(N)cc(Cl)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 15, 16, 17, 18]
[C@H]12[C@@H](C(CC3[C@]1(C4C(C5CCC([C@](CC4)(C)5)=O)CC3)C)=O)O2	O=C1CC2[C@](C)([C@H]3O[C@@H]13)C1C(CC2)C2[C@](C)(CC1)C(=O)CC2	0	[]
S1CCC(O)CC1	OC1CCSCC1	0	[]
N1(C2=CC=CC=C2)CCNCC1	C1CN(c2ccccc2)CCN1	6	[1, 2, 3, 4, 5, 6]
O1C(C2C=CC=CC(NC1=O)=2)=O	O=c1[nH]c2ccccc2c(=O)o1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(OCC2=C1C=CC=C2)=O	O=C1OCc2ccccc12	6	[3, 4, 5, 6, 7, 8]
C1(C2=C(C=C(C=C2)N)CO1)=O	Nc1ccc2C(=O)OCc2c1	6	[1, 2, 3, 4, 5, 6]
[N+](C1C(=C(N)C=CC=1)N)([O-])=O	Nc1cccc([N+](=O)[O-])c1N	6	[1, 2, 3, 5, 6, 7]
C1(C2=C(C=CC=C2)C=CC=1OCCBr)Br	BrCCOc1ccc2ccccc2c1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2=C(C=CC=C2)C=CC=1OCCBr)Cl	Clc1c(OCCBr)ccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C([O-])(=O)C(SCC)CCC	CCCC(SCC)C(=O)[O-]	0	[]
C(/[N+]([O-])=O)=C1/N(CCC1)CC	CCN1/C(=C/[N+](=O)[O-])CCC1	0	[]
C1(=C(SC=C1)N)C#N	Nc1sccc1C#N	5	[0, 1, 2, 3, 4]
S(C1C(C=O)=CC=CC=1)C2C(F)=CC=CC=2	Fc1ccccc1Sc1c(C=O)cccc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
N1(C(=O)CCC1)CC(=O)N	NC(=O)CN1CCCC1=O	0	[]
C(NC1C=CC(OC)=CC=1)(=S)N	COc1ccc(NC(=S)N)cc1	6	[2, 3, 4, 5, 8, 9]
[N+](C1C=C(NC=O)C(=CC=1)O)([O-])=O	[O-][N+](=O)c1ccc(O)c(NC=O)c1	6	[1, 2, 3, 7, 8, 9]
C1(SC(=C)CN1)=S	C=C1CNC(=S)S1	0	[]
N1=C(NC2=C1C=CC=C2)C	Cc1[nH]c2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C2OCOC2=CC=C1)C(=O)O	OC(=O)c1cccc2OCOc12	6	[0, 1, 5, 6, 7, 8]
[N+](C1C=C(C(OC)=CC=1C=O)OC)([O-])=O	COc1cc(C=O)c([N+](=O)[O-])cc1OC	6	[1, 2, 3, 4, 7, 8]
C1(C(=C(O)C=CC=1Br)O)C=O	Oc1ccc(Br)c(C=O)c1O	6	[0, 1, 2, 4, 5, 6]
C1(C(C=O)=CC=CC=1O)O	Oc1cccc(C=O)c1O	6	[0, 1, 4, 5, 6, 7]
C1(C(=CC=C(C=1)C=O)OCC)O	CCOc1ccc(C=O)cc1O	6	[0, 1, 2, 3, 4, 5]
C1(C(=C(OCC)C=CC=1Br)O)C=O	CCOc1ccc(Br)c(C=O)c1O	6	[0, 1, 2, 6, 7, 8]
S(OC1C(C=O)=CC=CC=1OCC)(=O)(=O)C2C=CC=CC=2	CCOc1c(OS(=O)(=O)c2ccccc2)c(C=O)ccc1	12	[2, 3, 6, 7, 8, 9, 15, 16, 17, 18, 19, 20]
N1C(N(CCC(=O)NN)C2C(C1=O)=CC=CC=2)=O	NNC(=O)CCn1c(=O)[nH]c(=O)c2c1cccc2	10	[0, 1, 2, 9, 10, 11, 13, 14, 15, 16]
C12C=C(C=CC=1C=CN=C2)O	Oc1ccc2ccncc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1CC2=CC=CC=C(CC1CO)2	OCC1NCc2ccccc2C1	6	[2, 3, 4, 5, 6, 7]
C1(=NN=NN1)C2C(F)=CC=CC=2	Fc1ccccc1c1[nH]nnn1	11	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
C1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)=CCCOS(=O)(=O)C	CS(=O)(=O)OCCC=C1c2ccccc2CCc2ccccc12	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)=C4CCNCC4	C1CC(=C2c3ccccc3CCc3ccccc23)CCN1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C2=C(OCC3=C1C=CC=C3)C=CC(=C2)Cl)=O	Clc1ccc2OCc3ccccc3C(=O)c2c1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
[N+](C1=C(/C=C/C2C(Br)=CC=CC=2)C=CC(=C1)C)([O-])=O	Cc1ccc(/C=C/c2c(Br)cccc2)c([N+](=O)[O-])c1	12	[1, 2, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
C1(C(=O)OCC)C(N)CCCC1	CCOC(=O)C1CCCCC1N	0	[]
[N+](C1=C(C=[N+](C=C1C)[O-])C)([O-])=O	Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(=C(C(C)=CN=C1CO)OC)C	COc1c(C)cnc(CO)c1C	6	[0, 1, 2, 4, 5, 6]
N1(C(SC(/C1=O)=C/C2C(Br)=CC=CC=2)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2c(Br)cccc2)/C1=O	6	[7, 8, 10, 11, 12, 13]
N1(C(SC(/C1=O)=C/C2C=CC(=CC=2)F)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2ccc(F)cc2)/C1=O	6	[7, 8, 9, 10, 11, 12]
N1(C(SC(/C1=O)=C/C2C([N+]([O-])=O)=CC=CC=2)=O)CC(=O)O	[O-][N+](=O)c1c(/C=C/2SC(=O)N(CC(=O)O)C2=O)cccc1	6	[7, 8, 12, 13, 14, 15]
N1(C(SC(/C1=O)=C/C(=C/C2C=CC=CC=2)C)=S)C3=C(C(=O)O)C=CC=C3	CC(=C/c1ccccc1)/C=C/1SC(=S)N(c2ccccc2C(=O)O)C1=O	12	[9, 10, 11, 12, 13, 14, 17, 18, 22, 23, 24, 25]
N1(C(SC(/C1=O)=C/C2C=CC=CC=2)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2ccccc2)/C1=O	6	[7, 8, 9, 10, 11, 12]
N1(C(SC(/C1=O)=C/C2C(Cl)=CC=CC=2Cl)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2c(Cl)cccc2Cl)/C1=O	6	[7, 8, 10, 11, 12, 13]
N1(C(SC(/C1=O)=C/C2=CC=C(C=C2)C(C)C)=O)CC(=O)O	CC(C)c1ccc(/C=C/2SC(=O)N(CC(=O)O)C2=O)cc1	6	[7, 8, 9, 10, 11, 12]
N1(C(SC(/C1=O)=C/C2C=C(OC)C(=CC=2)OCC#C)=S)C(C(=O)O)C3C=CC=CC=3	COc1cc(/C=C/2SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCC#C	12	[7, 8, 9, 12, 13, 14, 24, 25, 26, 27, 28, 29]
N1(C(SC(/C1=O)=C/C2C(O)=CC=CC=2)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2c(O)cccc2)/C1=O	6	[7, 8, 10, 11, 12, 13]
N1(C(SC(/C1=O)=C/C2C=C(OC)C(=CC=2)O)=O)CC(=O)O	COc1c(O)ccc(/C=C/2SC(=O)N(CC(=O)O)C2=O)c1	6	[7, 8, 9, 12, 13, 14]
N1(C(SC(/C1=O)=C/C2C=CC(=CC=2)F)=S)C(C(=O)O)C3C=CC=CC=3	OC(=O)C(N1C(=S)SC(=C/c2ccc(F)cc2)/C1=O)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 19, 20, 21, 22, 23, 24]
N1(C(SC(/C1=O)=C/C=C/C)=S)C(C(=O)O)C	C/C=C/C=C/1SC(=S)N(C(C)C(=O)O)C1=O	0	[]
N1(C(SC(/C1=O)=C/C2C=C3OCOC(=CC=2)3)=S)C(C(=O)O)C4C=CC=CC=4	OC(=O)C(N1C(=S)SC(=C/c2ccc3OCOc3c2)/C1=O)c1ccccc1	12	[7, 8, 9, 13, 14, 15, 21, 22, 23, 24, 25, 26]
N1(C(SC(/C1=O)=C/C2C=C3OCOC(=CC=2)3)=S)C(C(=O)O)CCC	CCCC(N1C(=S)SC(=C/c2ccc3OCOc3c2)/C1=O)C(=O)O	6	[7, 8, 9, 13, 14, 15]
N1(C(SC(/C1=O)=C/C2C=CC(=CC=2)F)=S)C3=CC(C(=O)O)=CC=C3	OC(=O)c1cccc(N2C(=S)SC(=C/c3ccc(F)cc3)/C2=O)c1	12	[7, 8, 9, 10, 11, 12, 15, 16, 17, 21, 22, 23]
N1(C(SC(/C1=O)=C/C2C(Cl)=CC=CC=2)=O)CC(=O)O	OC(=O)CN1C(=O)SC(=C/c2c(Cl)cccc2)/C1=O	6	[7, 8, 10, 11, 12, 13]
N1(C(SC(/C1=O)=C/C2C=CC(=CC=2)F)=S)C3=CC=C(C(=O)O)C=C3	OC(=O)c1ccc(N2C(=S)SC(=C/c3ccc(F)cc3)/C2=O)cc1	12	[7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 22, 23]
N1(C(SC(/C1=O)=C/C(=C/C2=CC=CC=C2)C)=S)CCC(=O)O	CC(=C/c1ccccc1)/C=C/1SC(=S)N(CCC(=O)O)C1=O	6	[9, 10, 11, 12, 13, 14]
N1(C(SC(/C1=O)=C/C2=CC=C([N+]([O-])=O)C=C2)=O)CC(=O)O	[O-][N+](=O)c1ccc(/C=C/2SC(=O)N(CC(=O)O)C2=O)cc1	6	[7, 8, 9, 10, 14, 15]
N1(C(SC(/C1=O)=C/C(=C\C2=CC=CC=C2)C)=O)CC(=O)O	CC(=C/c1ccccc1)/C=C/1SC(=O)N(CC(=O)O)C1=O	6	[9, 10, 11, 12, 13, 14]
C1(OC2=CC=CC=C2)C(NCC(=O)Cl)=CC=CC=1	ClC(=O)CNc1ccccc1Oc1ccccc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 14, 15, 16, 17]
NOCCCC1C=CC=CC=1	NOCCCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
N1C(=C(OC)C=NC=1SC)NN	COc1cnc(SC)nc1NN	6	[0, 1, 2, 5, 6, 7]
C1(C=C(O)C=CC=1)C(O)CN	NCC(O)c1cccc(O)c1	6	[0, 1, 2, 4, 5, 6]
C(=O)(NN)CSCC	CCSCC(=O)NN	0	[]
C1(=C/CC(=O)Cl)/C2=C(SCC3=C1C=CC=C3)C=CC=C2	ClC(=O)C/C=C/1c2c(CSc3ccccc13)cccc2	12	[6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C(=O)(CCC1=C2C(C=CC=C2)=CC=C1)O	OC(=O)CCc1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
S(NC1=CC=CC=C1)(=O)(=O)C	CS(=O)(=O)Nc1ccccc1	6	[2, 3, 4, 5, 6, 7]
N1C=C(C2C=CC=CC(C=1)=2)N	Nc1cncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC=CC2=C1C=CC=C2)O	Oc1nccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)NN)=C(Cl)C=CC=C1	NNC(=O)c1ccccc1Cl	6	[0, 5, 7, 8, 9, 10]
[N+](C1C2N=CC=CC=2C=CC=1Cl)([O-])=O	[O-][N+](=O)c1c(Cl)ccc2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C2N=CC=NC=2C=CC=1N	Nc1ccc2nccnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=NC2=CC=NC(=C(N1)2)C	Cc1nccc2nn[nH]c12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=C([N+]([O-])=O)C=NC=1N)C)[N+]([O-])=O	Cc1c([N+](=O)[O-])cnc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 6, 7, 8]
C1([N+]([O-])=O)C=C([N+]([O-])=O)C(=NC=1N)C	Cc1nc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]	6	[0, 4, 5, 9, 10, 11]
C1(=C([N+]([O-])=O)C=NC(=C1[N+]([O-])=O)C)N	Cc1ncc([N+](=O)[O-])c(N)c1[N+](=O)[O-]	6	[0, 1, 5, 6, 7, 8]
C(NC1=CC=C(C)C=C1)(CC(=O)CCC(=O)O)C2C=CC=CC=2	Cc1ccc(NC(CC(=O)CCC(=O)O)c2ccccc2)cc1	12	[2, 3, 4, 5, 7, 8, 17, 18, 19, 20, 21, 22]
[N+]1(C(C(=O)O)=CC=CC=1)[O-]	[O-][n+]1ccccc1C(=O)O	6	[0, 1, 5, 6, 7, 8]
[N+](C1=C(N=CC=C1O)O)([O-])=O	[O-][N+](=O)c1c(O)ccnc1O	6	[1, 2, 3, 4, 5, 6]
[N+]1(=CC(=CC2=C1C=CC=C2)Br)[O-]	[O-][n+]1cc(Br)cc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(N)C=NC=N1)N	Nc1cncnc1N	6	[0, 1, 3, 4, 5, 6]
C1(=NN=CC=N1)OC	COc1nccnn1	6	[0, 1, 2, 3, 4, 5]
[N+]1([O-])=CC=NC=C1	[O-][n+]1ccncc1	6	[0, 2, 3, 4, 5, 6]
[N+]1(=C(N)C=CC=C1C)[O-]	Cc1cccc(N)[n+]1[O-]	6	[0, 1, 3, 4, 5, 6]
[N+](NC1=[N+]([O-])C=CC=C1)([O-])=O	[O-][N+](=O)Nc1cccc[n+]1[O-]	6	[2, 3, 5, 6, 7, 8]
N1(C2=C(C=CC=C2)C3=C1C=CC=C3)NC=O	O=CNn1c2ccccc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1(C2=C(C=C(C=C2)Br)C3=C1C=CC(C=O)=C3)C	Cn1c2ccc(Br)cc2c2cc(C=O)ccc12	13	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 15]
C(=C(/CC(=O)OC)N)(/C(=O)OC)C#N	COC(=O)C/C(=C(C#N)/C(=O)OC)N	0	[]
[N+](C1C=C(Br)N=CC=1)([O-])=O	[O-][N+](=O)c1ccnc(Br)c1	6	[1, 2, 3, 5, 6, 7]
[N+]1(=CC=C(C(=O)OC)C=C1)C	COC(=O)c1cc[n+](C)cc1	6	[0, 1, 2, 3, 8, 9]
C1(=NC2C=CC=CC(O1)=2)C(C=O)C=O	O=CC(C=O)c1oc2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(C(=CN=C1C2C=CC=CC=2)C#N)=O	O=c1[nH]c(c2ccccc2)ncc1C#N	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(/C(NC2=C(N1)C=CC=C2)=N\C3C=CC(=CC=3)OCC)=N/C4=CC=C(C=C4)OCC	CCOc1ccc(/N=c/2[nH]c3ccccc3[nH]c2=N/c2ccc(OCC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 21, 22, 23, 24, 25, 26]
C1(/C(NC2=C(N1)C=CC=C2)=N\C3=CC=C(C(=O)OCC)C=C3)=N/C4=CC=C(C(=O)OCC)C=C4	CCOC(=O)c1ccc(/N=c/2[nH]c3ccccc3[nH]c2=N/c2ccc(C(=O)OCC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 20, 21, 23, 24, 25, 26, 32, 33]
C1(=C(SC2=C1C=CC=C2)C=O)OC(=O)C3C=CC=CC=3	O=Cc1sc2ccccc2c1OC(=O)c1ccccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19]
C12N(C=NC1=CC(=C(C=2)C)C)N	Cc1cc2ncn(N)c2cc1C	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(=NC2C1=CC=CC=2)C)N	Cc1nc2ccccc2n1N	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N(C2=CC=CC=C(N=1)2)N)CO	Nn1c(CO)nc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1([N+]([O-])=O)C(=C(C=O)C=C(C=1)C=O)O	[O-][N+](=O)c1cc(C=O)cc(C=O)c1O	6	[0, 4, 5, 8, 9, 10]
C1(=C(C(Br)=CC(=C1)OC)O)C=O	COc1cc(Br)c(O)c(C=O)c1	6	[0, 1, 2, 4, 5, 6]
C1(=C(C=C(C(=C1)Br)OC)O)C=O	COc1cc(O)c(C=O)cc1Br	6	[0, 1, 2, 3, 4, 5]
[N+](C1C=C(C=O)C(=C(C=1)C)O)([O-])=O	Cc1cc([N+](=O)[O-])cc(C=O)c1O	6	[1, 2, 3, 6, 7, 8]
[N+](C1=CC(=C(O)C(=C1)C=O)OC)([O-])=O	COc1cc([N+](=O)[O-])cc(C=O)c1O	6	[1, 2, 3, 4, 6, 7]
C1([N+]([O-])=O)=CC(=C(O)C=C1OC)C=O	COc1cc(O)c(C=O)cc1[N+](=O)[O-]	6	[0, 4, 5, 6, 8, 9]
C1([N+]([O-])=O)=CC(=C(OC)C=C1OC)C=O	COc1cc(OC)c([N+](=O)[O-])cc1C=O	6	[0, 4, 5, 6, 9, 10]
C1(=C(C(C)=CC(=C1)C=O)O)C=O	Cc1cc(C=O)cc(C=O)c1O	6	[0, 1, 2, 4, 5, 6]
C1(=C(C(OC)=CC(=C1)C=O)O)C=O	COc1cc(C=O)cc(C=O)c1O	6	[0, 1, 2, 5, 6, 7]
C1(C(=C(C=O)C=C(C=1)C=O)O)C(=O)OC	COC(=O)c1cc(C=O)cc(C=O)c1O	6	[0, 1, 2, 5, 6, 7]
C1(OC(C)(C)C2=C1C=CC=C2)=O	CC1(C)OC(=O)c2ccccc12	6	[5, 6, 7, 8, 9, 10]
N1C(=C(CCN)C2C1=CC=C(OC)C=2)C	COc1ccc2[nH]c(C)c(CCN)c2c1	9	[0, 1, 2, 6, 7, 8, 9, 10, 13]
N1C=C(CCN)C2C1=CC=CC=2	NCCc1c[nH]c2ccccc12	9	[0, 1, 2, 6, 7, 8, 9, 10, 11]
N1C(NC(=O)C=C1OC)=O	COc1[nH]c(=O)[nH]c(=O)c1	6	[0, 1, 2, 3, 5, 6]
N1C(NC(=O)C(C1=O)CC)=O	CCC1C(=O)NC(=O)NC1=O	0	[]
C(=O)(NN)C(C)C	CC(C)C(=O)NN	0	[]
C1(=C2C(C=CC=C2)=NN1C)C=O	Cn1nc2ccccc2c1C=O	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(N(/N=C/C2OC([N+]([O-])=O)=CC=2)CC1=O)=O)[Sn](CC)(CC)CC	CC[Sn](CC)(CC)N1C(=O)CN(/N=C/c2oc([N+](=O)[O-])cc2)C1=O	5	[5, 6, 7, 11, 12]
C12([P+](CCC3=CC=CC=C3)(C)C)CC4CC(C1)CC(C2)C4	C[P+](C)(CCc1ccccc1)C12CC3CC(C1)CC(C2)C3	6	[4, 5, 6, 7, 8, 9]
N1=CN(CC2=CC=CC=C2)C=C1	C(n1ccnc1)c1ccccc1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
N1C2=C(C=CC=C2)C(=CC=1C)N	Cc1nc2ccccc2c(N)c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(N)C=C(N=1)C)CCN2C	CN1CCc2c(N)cc(C)nc12	6	[0, 1, 2, 4, 5, 6]
C1([N-]C(=O)SC=1C=O)[N+]2C=CC(=CC=2)C	Cc1cc[n+](c2[nH-]c(=O)sc2C=O)cc1	11	[0, 1, 2, 4, 5, 8, 9, 10, 11, 12, 13]
N1C(C(CC=C)=C(N=C1N)C)=O	Cc1nc(N)[nH]c(=O)c1CC=C	6	[0, 1, 2, 6, 7, 8]
N1=C(N=C(C)C(=C1N2CCCCC2)C=O)N3CCCCC3	Cc1nc(N2CCCCC2)nc(N2CCCCC2)c1C=O	6	[0, 1, 2, 3, 5, 6]
C1(=C(C2C=CC=CC(S1)=2)Cl)C=O	Clc1c(C=O)sc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C(=O)O)=C(C)C	CC(=CC(=O)O)C	0	[]
C(/C1=CN=CC=C1)(=N/N=C/C)O	C/C=N/N=C(O)/c1cccnc1	6	[1, 2, 3, 4, 5, 6]
C1(C(NNC(C2C(O)=CC=CC=2)=O)=O)=C(O)C=CC=C1	Oc1ccccc1C(=O)NNC(=O)c1ccccc1O	12	[0, 5, 6, 8, 9, 10, 11, 14, 16, 17, 18, 19]
C(C1=CC=C(C=C1)N)(=O)OC	COC(=O)c1ccc(N)cc1	6	[1, 2, 3, 4, 5, 6]
C(C1C=CC(O)=CC=1)(=O)O	OC(=O)c1ccc(O)cc1	6	[1, 2, 3, 4, 6, 7]
N1NC(C)=CC=1C	Cc1[nH]nc(C)c1	5	[0, 1, 2, 4, 5]
C1(C2SC(C=O)=CC=2)SC(C=O)=CC=1	O=Cc1ccc(c2ccc(C=O)s2)s1	10	[0, 1, 2, 3, 6, 7, 8, 9, 12, 13]
C(=C(C=O)C=O)(NC1CCCCC1)C2=CC=CC=C2	O=CC(=C(NC1CCCCC1)c1ccccc1)C=O	6	[13, 14, 15, 16, 17, 18]
C(=C(/C=O)C(C)C)(\NC1CCCCC1)C2C=CC=CC=2	CC(C)C(=C(/NC1CCCCC1)c1ccccc1)/C=O	6	[14, 15, 16, 17, 18, 19]
C1(N(C(C=C(N1CCO)C)=O)C)=O	Cn1c(=O)cc(C)n(CCO)c1=O	6	[0, 1, 2, 3, 4, 5]
N1(C=C(/C=C/C=O)C2=C1C=CC=C2)C(=O)C	CC(=O)n1cc(/C=C/C=O)c2c1cccc2	9	[0, 1, 2, 7, 8, 9, 10, 11, 12]
[N+](/C=C/N1CCCCC1)([O-])=O	[O-][N+](=O)/C=C/N1CCCCC1	0	[]
C(=C(N1CCOCC1)C2=CC=CC=C2)(C#N)C#N	N#CC(=C(N1CCOCC1)c1ccccc1)C#N	6	[8, 9, 10, 11, 12, 13]
N1=C(ON=C1C)C2C=CC=CC=2	Cc1noc(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C12C(N)=CC=NC1=CC=CC=2	Nc1c2ccccc2ncc1	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
C1(=C(C(OC2=C1C=CC=C2)=O)C=O)SC3=CC=C(C)C=C3	Cc1ccc(Sc2c(C=O)c(=O)oc3ccccc23)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 19, 20]
C1(N(N=C(C=1C=O)C)C2=CC=CC=C2)SC3=CC=C(C)C=C3	Cc1ccc(Sc2n(c3ccccc3)nc(C)c2C=O)cc1	17	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 20, 21]
C1(C(=COC2=C1C=CC=C2)/C=C/C=O)=O	O=C/C=C/c1coc2ccccc2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(C(=COC=1C=CC(=C2)OC)/C=C/C=O)=O	COc1ccc2occ(/C=C/C=O)c(=O)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(C(=COC=1C=CC(=C2)OC(=O)C)/C=C/C=O)=O	CC(=O)Oc1ccc2occ(/C=C/C=O)c(=O)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(C(=COC=1C=C(C=C2)C)/C=C/C=O)=O	Cc1ccc2c(=O)c(/C=C/C=O)coc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(C(=COC=1C=C(C=C2)OC(=O)C)/C=C/C=O)=O	CC(=O)Oc1ccc2c(=O)c(/C=C/C=O)coc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(C(=COC=1C=CC3=C2C=CC=C3)/C=C/C=O)=O	O=C/C=C/c1coc2ccc3ccccc3c2c1=O	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N#CC1=C(C#N)C=CC(=C1)OC2=CC=C(C=O)C=C2	O=Cc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	12	[2, 3, 6, 7, 8, 9, 11, 12, 13, 14, 17, 18]
[N+]1(=C(C=C(C=C1)N(C)C)C)[O-]	CN(C)c1cc[n+]([O-])c(C)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(NC1=O)C)SCCCC)[P+](C2=CC=CC=C2)(C3C=CC=CC=3)C4C=CC=CC=4	CCCCSc1nc(C)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	24	[0, 1, 2, 3, 4, 5, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]
C1(=NC(NC(S1)C(Cl)(Cl)Cl)=O)[C-]([P+](C2C=CC=CC=2)(C3C=CC=CC=3)C4C=CC=CC=4)C#N	ClC(Cl)(Cl)C1NC(=O)N=C([C-](C#N)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)S1	18	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
[N+](C1=C(NC(NC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4C=CC=CC=4)=O)C=CC=C1)([O-])=O	[O-][N+](=O)c1c(NC(=O)NC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1	24	[1, 2, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30]
C(C(C(Cl)(Cl)Cl)=O)(=P(C1C=CC=CC=1)(C2C=CC=CC=2)C3=CC=CC=C3)C(=O)OC	COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(Cl)(Cl)Cl	18	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
C(C(C(=O)C1=CC=CC=C1)=O)([P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4C=CC=CC=4)/N=N/C5C=CC(=CC=5)Cl	Clc1ccc(/N=N/C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(=O)c2ccccc2)cc1	30	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37]
C(C(C1C2=C3C(CCC(=CC=1)3)=CC=C2)=O)([P+](C4=CC=CC=C4)(C5C=CC=CC=5)C6=CC=CC=C6)Br	BrC(C(=O)c1ccc2CCc3cccc1c23)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	28	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33]
N(C1=NC=CS1)C(C(Br)(C)C)=O	CC(C)(Br)C(=O)Nc1sccn1	5	[1, 2, 3, 4, 5]
C1(C(N(C(=O)N(C=1CBr)C)C)=O)[N+]([O-])=O	Cn1c(=O)n(C)c(CBr)c([N+](=O)[O-])c1=O	6	[0, 1, 2, 3, 5, 6]
C1(C(N(C2=CC=CC=C2)N=C1C)=O)=P(C3=CC=C(C=C3)Br)(C4=CC=CC=C4)C5C=CC=CC=5	CC1=NN(c2ccccc2)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1	24	[3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32]
N1(C(/C=C/C(=O)C2C=CC=CC=2)=CC=C1)C	Cn1cccc1/C=C/C(=O)c1ccccc1	11	[0, 1, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(=C(OC2C=CC=CC(C1C3C=CC=CC=3)=2)C4=CC(OC)=C(C=C4)OC)C=O	COc1ccc(C2=C(C=O)C(c3ccccc3)c3ccccc3O2)cc1OC	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 21, 22, 23]
C1(=C(OC2C=CC=CC(C1C3=C(C)C=CC=C3)=2)C4=CC=C(C=C4)OCC)C=O	CCOc1ccc(C2=C(C=O)C(c3c(C)cccc3)c3c(O2)cccc3)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
C1(C(OC2C=CC=CC(C=1)=2)=O)C(OC3=C(C=O)C=CC=C3)=O	O=Cc1ccccc1OC(=O)c1cc2ccccc2oc1=O	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 17, 18, 19, 20]
C1(C2=NN(C3=CC=CC=C3)C=C2C=O)C(OC4C=CC=CC(C=1)=4)=O	O=Cc1cn(c2ccccc2)nc1c1cc2c(oc1=O)cccc2	21	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22]
C1(N(C2C=CC=CC(N1CCBr)=2)C)=O	Cn1c(=O)n(CCBr)c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(=CC(=C1C)C=O)C)C2=CC=C(C)C=C2	Cc1ccc(n2c(C)cc(C=O)c2C)cc1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 14, 15]
N1=C(N(C)C2=C1C=CC=C2)CO	Cn1c(CO)nc2ccccc12	9	[0, 1, 2, 4, 5, 6, 7, 8, 9]
C1(C(=CC(=CC=1)C)O)C=O	Cc1ccc(C=O)c(O)c1	6	[0, 1, 2, 3, 4, 5]
C1(N=CC=CC=1O)OC	COc1ncccc1O	6	[0, 1, 2, 3, 4, 5]
N1=C2C(C=CC=C2)=CC(=C1)O	Oc1cnc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(C=C2C=1C=CC=C2)O)O	Oc1cc2ccccc2nc1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
S(C1=CC2OCCOC(C=C1)=2)(OC3C=CC(C=O)=CC=3)(=O)=O	O=Cc1ccc(OS(=O)(=O)c2cc3OCCOc3cc2)cc1	12	[1, 2, 3, 8, 9, 10, 12, 13, 14, 15, 18, 19]
C1(CC(=O)O)C2C(=CC=CC=2)CCN1	OC(=O)CC1NCCc2ccccc12	6	[5, 6, 7, 8, 9, 10]
C1(N(C(S)=NN=1)N)C(F)(F)F	Nn1c(S)nnc1C(F)(F)F	5	[0, 1, 2, 4, 5]
N1(C(=O)CCl)CCN(CC1)C	CN1CCN(C(=O)CCl)CC1	0	[]
C1(N=NC=C2C=1C=CC=C2)S	Sc1nncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=NC=CC=1N)Cl	Nc1ccnc(Cl)n1	6	[0, 1, 2, 3, 4, 5]
N1=C(C=C(N=C1)C)Cl	Cc1ncnc(Cl)c1	6	[0, 1, 2, 3, 4, 5]
C1(N=C(C)C=C(N=1)C)Cl	Cc1cc(C)nc(Cl)n1	6	[0, 1, 2, 4, 5, 6]
[N+](C1=C(N=CN=C1N)N)([O-])=O	Nc1ncnc(N)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(=NC(C)=CC(=N1)C)SCCl	Cc1cc(C)nc(SCCl)n1	6	[0, 1, 2, 4, 5, 6]
N1N=C(CC(=O)OCC)CSC=1N	CCOC(=O)CC1=NN=C(N)SC1	0	[]
N1C(=CSC=1)CC#N	N#CCc1cscn1	5	[0, 1, 2, 3, 4]
C1(SC2C=C(Cl)C=CC(C=1Cl)=2)C(=O)O	OC(=O)c1sc2cc(Cl)ccc2c1Cl	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(C(=NC(C)=NC=1OC)Cl)N	COc1nc(C)nc(Cl)c1N	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C2=CC=CC=C2)C(=NC=1N)OC)OC	COc1nc(N)nc(OC)c1c1ccccc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N12C(=NC(=CC1=O)C)NN=N2	Cc1cc(=O)n2nn[nH]c2n1	9	[0, 1, 2, 3, 4, 5, 8, 9, 10]
N12C(=NN=N1)NC(=C(C2=O)Br)C	Cc1[nH]c2n(nnn2)c(=O)c1Br	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C2N=NC(Cl)=CC=2)C=NC=C1	Clc1ccc(n2ccnc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(B(O)O)C=C(Br)C=NC=1	OB(O)c1cncc(Br)c1	6	[0, 4, 5, 7, 8, 9]
C1(SC(C)=NC=1C)CC(=O)OCC	CCOC(=O)Cc1sc(C)nc1C	5	[0, 1, 2, 4, 5]
C1(SC(C)=NC=1C)CC(=O)N	Cc1sc(CC(=O)N)c(C)n1	5	[0, 1, 2, 4, 5]
C1(SC(C)=NC=1C)CC(=O)O	Cc1sc(CC(=O)O)c(C)n1	5	[0, 1, 2, 4, 5]
C1(SC(C(=O)O)=CC=1)B(O)O	OB(O)c1sc(C(=O)O)cc1	5	[0, 1, 2, 6, 7]
C1(C(=O)O)C2=C(C=CC=C2)N=C(C=1)C	Cc1nc2ccccc2c(C(=O)O)c1	10	[0, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1(C(CC(=O)O)C2C=CC=CC(C=C1)=2)C(=O)C	CC(=O)N1C(CC(=O)O)c2ccccc2C=C1	6	[6, 7, 8, 9, 10, 11]
C12=C(NC3=C1C=CC=C3)CNC(C2)C(=O)O	OC(=O)C1NCc2[nH]c3ccccc3c2C1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(C2=CC=CC=C(CC1)2)C3CCNCC3)C	CN1CCc2ccccc2C1C1CCNCC1	6	[2, 3, 4, 5, 6, 7]
C1(C2C(=CC=CC=2)CCN1)C3C=CN=CC=3	C1Cc2ccccc2C(c2ccncc2)N1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
S(N1C(CC(=O)O)C2C=CC=CC(CC1)=2)(C3C=CC(Cl)=CC=3)(=O)=O	OC(=O)CC1N(S(=O)(=O)c2ccc(Cl)cc2)CCc2ccccc12	12	[7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 20, 21]
C(N\N=C1/C(C2=NC=CC=C2)CCCC1)(=S)N	NC(=S)N/N=C/1CCCCC1c1ccccn1	6	[5, 6, 7, 8, 9, 10]
C1(=NC(=CC(=N1)C)C)SCSC2=NC(C)=CC(=N2)C	Cc1cc(C)nc(SCSc2nc(C)cc(C)n2)n1	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 15, 16, 17]
C12=C(SC(O1)=O)C=C(O)C=C2C3C=C(C(F)(F)F)C=CC=3	Oc1cc2sc(=O)oc2c(c2cccc(C(F)(F)F)c2)c1	15	[0, 1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13, 18, 19, 20]
C12=C(SC(O1)=O)C=C(O)C=C2C3=CC=C(F)C=C3	Oc1cc2sc(=O)oc2c(c2ccc(F)cc2)c1	15	[0, 1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17]
C(NC1=CC=C(C=C1)F)(=S)N	NC(=S)Nc1ccc(F)cc1	6	[2, 3, 4, 5, 6, 7]
C1(=C(C(N)=NC(=N1)Cl)[N+]([O-])=O)N2CCOCC2	Nc1nc(Cl)nc(N2CCOCC2)c1[N+](=O)[O-]	6	[0, 1, 2, 4, 5, 6]
C1(=C/C2=C(OC)C=CC=C2)\C(C3CCN1CC3)=O	COc1ccccc1/C=C\1N2CCC(CC2)C1=O	6	[2, 3, 6, 7, 8, 9]
C1(=C/C2=C(C(OC)=C(C=C2)OC)OC)\C(C3CCN1CC3)=O	COc1ccc(/C=C\2N3CCC(CC3)C2=O)c(OC)c1OC	6	[2, 3, 4, 7, 8, 9]
N1=C(N=C(C)C=C1O)S	Cc1cc(O)nc(S)n1	6	[0, 1, 2, 3, 5, 6]
S(N1C(CC(=O)O)C2C=CC=CC(CC1)=2)(=O)(=O)C3C=CC=CC=3	OC(=O)CC1N(S(=O)(=O)c2ccccc2)CCc2ccccc12	12	[7, 8, 9, 10, 11, 12, 17, 18, 19, 20, 21, 22]
S(N1C(CC(=O)O)C2C=CC=CC(CC1)=2)(C3SC=CC=3)(=O)=O	OC(=O)CC1N(S(=O)(=O)c2sccc2)CCc2ccccc12	11	[7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19]
B(C1=CC=C(C=O)C=C1)(O)O	OB(O)c1ccc(C=O)cc1	6	[1, 2, 3, 4, 7, 8]
B(C1=CC(C=O)=CC=C1)(O)O	OB(O)c1cccc(C=O)c1	6	[1, 2, 3, 6, 7, 8]
B(C1=CC=C(C(=O)O)C=C1)(O)O	OB(O)c1ccc(C(=O)O)cc1	6	[1, 2, 3, 4, 8, 9]
C(C1=NC=CN1)(C2OC=CC=2)=O	O=C(c1[nH]ccn1)c1occc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1=C(C(=CC2C1=CC(=CC=2)C)CCCl)Cl	Cc1ccc2cc(CCCl)c(Cl)nc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(C2=C(OCC)C=CC=C2)=CSC=1N	CCOc1ccccc1c1csc(N)n1	11	[0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 13]
N1C(=CC(C)=C2C=1C=CC=C2)NN	Cc1cc(NN)nc2ccccc12	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(N(C2N=NC(Cl)=CC=2)C=CN=1)P([O-])(=O)C3=CC=CC=C3	[O-]P(=O)(c1ccccc1)c1n(c2ccc(Cl)nn2)ccn1	17	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
N1C(=C(Br)C=NC=1Cl)Cl	Clc1ncc(Br)c(Cl)n1	6	[0, 1, 2, 4, 5, 6]
N1(N=NC2C=CC=CC(C1=O)=2)CN3CCCCC3	O=c1n(CN2CCCCC2)nnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(N=NC2C=CC=CC(C1=O)=2)COC(C3C=NC=CC=3)=O	O=C(OCn1nnc2c(c1=O)cccc2)c1cnccc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
C1(C(C2=CC=CC(=C(NC=1)2)C)=O)C(=O)O	Cc1cccc2c(=O)c(C(=O)O)c[nH]c12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(C2=CC=CC(=C(NC=1)2)OC)=O)C(=O)O	COc1cccc2c(=O)c(C(=O)O)c[nH]c12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(C2=CC=C3C(=C(NC=1)2)C=CC=C3)=O)C(=O)O	OC(=O)c1c[nH]c2c(c1=O)ccc1ccccc21	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=C2C(C=CC=C2)=NC=N1)NC(C(=O)O)CC	CCC(Nc1ncnc2ccccc12)C(=O)O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(B(O)O)C(OC)=CC=CC=1OC	COc1cccc(OC)c1B(O)O	6	[0, 4, 7, 8, 9, 10]
S1(CC(NN)CC1)(=O)=O	NNC1CCS(=O)(=O)C1	0	[]
C(CCNC1=NC=CC=C1)(=O)OC	COC(=O)CCNc1ncccc1	6	[4, 5, 6, 7, 8, 9]
C1(C(=O)C2C=CC=CC=2)C3=C(C=CC=C3)C=CN=1	O=C(c1nccc2c1cccc2)c1ccccc1	16	[0, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C12=NC(COC3C(=C4C=CC=CC(=CC=3)4)C=O)=CN1C=CC=N2	O=Cc1c(OCc2cn3cccnc3n2)ccc2ccccc12	19	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 17, 18, 19, 20, 21, 22]
C12=NC(CSC3C(N)=CC=CC=3)=CN1C=CC=N2	Nc1ccccc1SCc1cn2cccnc2n1	15	[0, 1, 2, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(C(=O)NCCN2CCNCC2)=C(O)C=CC=C1	Oc1c(C(=O)NCCN2CCNCC2)cccc1	6	[0, 12, 14, 15, 16, 17]
N1=C(N=CC=C1NCC2=CC=CC=C2)Cl	Clc1nccc(NCc2ccccc2)n1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(=C(C(N)=NC(=N1)Cl)[N+]([O-])=O)N2CCCCC2	Nc1nc(Cl)nc(N2CCCCC2)c1[N+](=O)[O-]	6	[0, 1, 2, 4, 5, 6]
C1(C(=NC(Cl)=NC=1OC)N)[N+]([O-])=O	COc1nc(Cl)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 5, 6]
C1(=C(N=C(N=C1N)Cl)NC)[N+]([O-])=O	CNc1nc(Cl)nc(N)c1[N+](=O)[O-]	6	[0, 1, 2, 3, 4, 5]
C1(C(C(F)(F)F)=CC(=C(C=1)N)Br)C(F)(F)F	Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br	6	[0, 1, 6, 7, 8, 9]
C1([N+]([O-])=O)=CC(C(F)(F)F)=C(C=C1N)C(F)(F)F	Nc1cc(C(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-]	6	[0, 4, 5, 10, 11, 12]
C1(C(F)(F)F)C(C(F)(F)F)=CC=C(C=1)N	Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1	6	[0, 5, 10, 11, 12, 13]
C1(=C(N=NC(=C1)Cl)Cl)C(=O)O	OC(=O)c1cc(Cl)nnc1Cl	6	[0, 1, 2, 3, 4, 5]
C1(=C2N(C=CC=C2)CC1=O)C#N	O=C1CN2C=CC=CC2=C1C#N	0	[]
C1(\C(C2CCN1CC2)=O)=C/C3C=NC=CC=3	O=C\1C2CCN(CC2)C1=C/c1cccnc1	6	[10, 11, 12, 13, 14, 15]
C(SC1=CC=C(NCC(=O)O)C=C1)(F)(F)F	OC(=O)CNc1ccc(SC(F)(F)F)cc1	6	[2, 3, 4, 5, 11, 12]
C(SC1C(NCC(=O)O)=CC=CC=1)(F)(F)F	OC(=O)CNc1ccccc1SC(F)(F)F	6	[2, 3, 9, 10, 11, 12]
C(C1=CC(N)=C(C=C1)SCC(=O)O)(F)(F)F	Nc1cc(C(F)(F)F)ccc1SCC(=O)O	6	[1, 2, 3, 5, 6, 7]
C1(SCCl)=NC=CC=N1	ClCSc1ncccn1	6	[0, 4, 5, 6, 7, 8]
C1(N=C(C=C(N=1)C)C)SCC(C(=O)O)CSC2=NC(C)=CC(=N2)C	Cc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1	12	[0, 1, 2, 3, 4, 5, 16, 17, 18, 20, 21, 22]
N1=C(NC(C=C1N)=O)SCC	CCSc1[nH]c(=O)cc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1(N=NC2C=CC=CC(C1=O)=2)CSC3=NC4=CC=CC=C(C=C3)4	O=c1n(CSc2nc3c(cccc3)cc2)nnc2c1cccc2	20	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
C1(=C(N=C2N1C=CC=C2)O)C(=O)C	CC(=O)c1n2ccccc2nc1O	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12NCCCC=1C=CC=C2O	Oc1cccc2CCCNc12	6	[0, 5, 6, 7, 8, 9]
C1(=C(N=CN=C1)N)C(=O)N	NC(=O)c1cncnc1N	6	[0, 1, 2, 3, 4, 5]
C1(=C2N(C=CC=C2)CCC1=O)C#N	O=C1CCN2C=CC=CC2=C1C#N	0	[]
C12C(C(C)=CC(=N1)C)=C(N)NN=2	Cc1cc(C)c2c(N)[nH]nc2n1	9	[0, 1, 2, 4, 5, 6, 8, 10, 11]
C(C(CO)CO)C(CO)CO	OCC(CO)CC(CO)CO	0	[]
N(/C1C2=C(C=CC=C2)C=CC=1)=C/C3=CC=CC=C3	c1ccc(/C=N/c2c3c(cccc3)ccc2)cc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
C1(C(=O)O)=CC(O)=CC=N1	Oc1ccnc(C(=O)O)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)O)N=CC=CC=1O	OC(=O)c1ncccc1O	6	[0, 4, 5, 6, 7, 8]
C1(C(=O)O)=CC(Cl)=CC=N1	OC(=O)c1nccc(Cl)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)O)C(Cl)=CC=NC=1	OC(=O)c1cnccc1Cl	6	[0, 4, 6, 7, 8, 9]
C1(=C(N=C(C)C=C1C)N)C#N	Cc1cc(C)c(C#N)c(N)n1	6	[0, 1, 2, 3, 5, 6]
C1C(=NC=CC=1I)Br	Brc1nccc(I)c1	6	[0, 1, 2, 3, 4, 5]
C12C(=CSC=1N=CN=C2Cl)C3C=C(C)C(=CC=3)C	Cc1ccc(c2csc3ncnc(Cl)c23)cc1C	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 14, 15, 16]
C12C(=CSC=1N=CN=C2S)C3C=CC(Br)=CC=3	Sc1ncnc2scc(c3ccc(Br)cc3)c12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16]
N1C(=C2C=CC=CC(=C(N=1)Cl)2)C3C=C(C)C(=CC=3)C	Cc1ccc(c2nnc(Cl)c3ccccc23)cc1C	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 15, 16, 17]
C(CC(C(=O)O)N)(NC1C=CC(C)=CC=1)=O	Cc1ccc(NC(=O)CC(N)C(=O)O)cc1	6	[8, 9, 10, 11, 13, 14]
N1=C(C2=C(N=CC=C2)C3=C1C=CC=C3)C=O	O=Cc1nc2ccccc2c2ncccc12	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1=C(C2=C(N=CC=C2)C3=C1C=CC=C3)C(=O)O	OC(=O)c1nc2ccccc2c2ncccc12	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C12(C(OC(=O)C(C1(CBr)C)CC2)=O)C	CC1(CBr)C2CCC1(C)C(=O)OC2=O	0	[]
C12(C(C(C)(C)C(C1)CC2)=O)C(=O)O	CC1(C)C2CCC(C(=O)O)(C2)C1=O	0	[]
C12(C(C(C)(CC1)C(C2Br)=O)(C)C)C(=O)O	CC1(C)C2(C)CCC1(C(=O)O)C(Br)C2=O	0	[]
N1(C(CC(=O)O)C2=CC=CC=C(CC1)2)C(=O)C	CC(=O)N1CCc2ccccc2C1CC(=O)O	6	[6, 7, 8, 9, 10, 11]
S(C1C=C(Br)C(=NC=1)N)(=O)(=O)O	Nc1ncc(S(=O)(=O)O)cc1Br	6	[1, 2, 3, 5, 6, 7]
C1(C2=C(C3=CC=CC=C(C(=C2)O)3)OC=1C)C(=O)O	Cc1oc2c3ccccc3c(O)cc2c1C(=O)O	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
C1(NC2=CC=C(C3=C(C1=CC=C3)2)CN)=O	NCc1ccc2NC(=O)c3cccc1c23	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C1(NC2C=CC=CC(C=1)=2)C3C(C(=O)O)=CC=CC=3	OC(=O)c1c(c2[nH]c3ccccc3c2)cccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17]
C1(=C(C(C(=O)O)=C2C(=N1)C=CC=C2)C3C=CC=CC=3)C(=O)O	OC(=O)c1nc2ccccc2c(C(=O)O)c1c1ccccc1	16	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C1(C(=NC2C=CC(=CC(C=1)=2)F)C)C(=O)O	Cc1nc2ccc(F)cc2cc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(C(Br)=C(N=C1N)C)=O)N	Cc1nc(N)n(N)c(=O)c1Br	6	[0, 1, 2, 4, 5, 6]
N1=C(N2C=CC=CC(=C1C=O)2)C3C=CC(Cl)=CC=3	Clc1ccc(c2nc(C=O)c3n2cccc3)cc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 16, 17]
C1(=NC(C=O)=C2N1C=CC=C2)C3=CC([N+]([O-])=O)=CC=C3	[O-][N+](=O)c1cc(c2nc(C=O)c3n2cccc3)ccc1	15	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18, 19]
C1(=NC(C=O)=C2N1C=CC=C2)C3C(Cl)=CC=CC=3	Clc1ccccc1c1nc(C=O)c2n1cccc2	15	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
C1(C(=NC2=CC(C)=CC=C(C=1)2)C)C(=O)O	Cc1ccc2cc(C(=O)O)c(C)nc2c1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C1(C(=NC2=CC(OC)=CC=C(C=1)2)C)C(=O)O	COc1ccc2cc(C(=O)O)c(C)nc2c1	10	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11]
N1C(C(=CC2C1=CC=C(F)C=2)CCCl)=O	Fc1ccc2[nH]c(=O)c(CCCl)cc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10]
C1(C2=C(C=CC(=C2)F)N=C(C=1)C)C(=O)O	Cc1cc(C(=O)O)c2cc(F)ccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C12N=C(C=C(C=1C=CC(=N2)N)C(=O)O)O	Nc1ccc2c(C(=O)O)cc(O)nc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(SC3=C1CCC(C)C3)N=C(N=C2Cl)C	CC1CCc2c(sc3nc(C)nc(Cl)c23)C1	9	[0, 1, 2, 3, 4, 10, 11, 12, 13]
C12=C(SC(=C1)C3C=CC=CC=3)N=CN=C2Cl	Clc1ncnc2sc(c3ccccc3)cc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
S(N1CCNCC1)(C2C=CC(Br)=CC=2)(=O)=O	Brc1ccc(S(=O)(=O)N2CCNCC2)cc1	6	[7, 8, 9, 10, 12, 13]
C12=C(C(Cl)=NC(=N1)C)C=CS2	Cc1nc(Cl)c2ccsc2n1	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
N1C(=CC=C(C=1)N)O	Nc1ccc(O)nc1	6	[0, 1, 2, 3, 4, 5]
C1(=NC=CC=C1Cl)N	Nc1ncccc1Cl	6	[0, 1, 2, 3, 4, 5]
N1C=C(N)C=C(C=1)Cl	Nc1cncc(Cl)c1	6	[0, 1, 2, 4, 5, 6]
N1(C(=NC2C1=CC=CC=2)C=O)CC3=CC=CC=C3	O=Cc1nc2ccccc2n1Cc1ccccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C1(C(=C(C)C=C(N=1)C)C#N)SCC2C(=CC(=CC=2)Cl)Cl	Cc1cc(C)c(C#N)c(SCc2ccc(Cl)cc2Cl)n1	12	[0, 1, 2, 4, 5, 6, 12, 13, 14, 15, 16, 17]
N1(N=CC=C1)C2C=CC(C(=O)O)=CC=2	OC(=O)c1ccc(n2nccc2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 13]
N1C2=C(C=C(C=C2)C(=O)O)C3=C1C=CC=C3	OC(=O)c1cc2c([nH]c3ccccc23)cc1	13	[0, 1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
C1(=NC2=CC=CC=C(N=C1N)2)N3CCOCC3	Nc1nc2ccccc2nc1N1CCOCC1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C=C(C=C2)F)=C(C=C1S)C	Cc1cc(S)nc2ccc(F)cc12	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
N1=C2C(C=C(C=C2)F)=C(C=C1Cl)C	Cc1cc(Cl)nc2ccc(F)cc12	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(=CC(C2C=CC(=CC=2)C)=NN1)C(=O)O	Cc1ccc(c2cc(C(=O)O)[nH]n2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
C1(=CC(C2SC=CC=2)=NN1)C(=O)O	OC(=O)c1[nH]nc(c2sccc2)c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(N2C=CC=CC(=C1CO)2)C3=CC=CC=C3	OCc1nc(c2ccccc2)n2ccccc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C1(C(C2SC=CC=2)O)C3=C(C=CC=C3)C=CN=1	OC(c1sccc1)c1nccc2ccccc12	15	[0, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(=CC(C2OC(C)=CC=2)=NN1)C(=O)O	Cc1oc(c2cc(C(=O)O)[nH]n2)cc1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
S(C1C=C(Cl)C(=NC=1)N)(=O)(=O)O	Nc1ncc(S(=O)(=O)O)cc1Cl	6	[1, 2, 3, 5, 6, 7]
N1C(=NC2C(C=1Cl)=CC=CC=2)C3=CC=C(C=C3)Cl	Clc1ccc(c2nc(Cl)c3ccccc3n2)cc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(C(=O)O)C=C(I)C=CN=1	OC(=O)c1nccc(I)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)O)=C(I)C=CN=C1	OC(=O)c1cnccc1I	6	[0, 4, 6, 7, 8, 9]
N1C(C2=CC=CC=C(C=C1Cl)2)=O	Clc1[nH]c(=O)c2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C2C(=CC=CN=2)C=C(C=1C)Br	Cc1nc2ncccc2cc1Br	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(=CSC\1=N/N=C/C2=C(C=O)C=CC=C2)C3C=C(O)C=CC=3)C	Cn1/c(=N\N=C\c2ccccc2C=O)scc1c1cc(O)ccc1	17	[0, 1, 2, 3, 4, 8, 9, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22]
C12(CC3(N)CC(C1)CC(C2)C3)N	NC12CC3CC(C1)CC(N)(C3)C2	0	[]
C12C(NC=NC=1C=CC=C2)=O	O=c1[nH]cnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
B12OCCN(CCO1)CCO2	C1CN2CCOB(OCC2)O1	0	[]
[N-](C(C1=CC=C(C)C=C1)=O)[S+](C)C	C[S+](C)[NH-]C(=O)c1ccc(C)cc1	6	[2, 3, 4, 5, 7, 8]
[N-](C(C1=CC=C(Cl)C=C1)=O)[S+](C)C	C[S+](C)[NH-]C(=O)c1ccc(Cl)cc1	6	[2, 3, 4, 5, 7, 8]
[N-](C(C1C=C(F)C=CC=1)=O)[S+](C)C	C[S+](C)[NH-]C(=O)c1cccc(F)c1	6	[2, 3, 4, 6, 7, 8]
N1=C(SC=C1C2C=CC=CC=2)N/N=C/C3C(C=O)=CC=CC=3	O=Cc1ccccc1/C=N/Nc1scc(c2ccccc2)n1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 18, 19, 20, 21]
N1C(=NN=C1S)C2=CN=CC=C2	Sc1[nH]c(c2cccnc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N1C(=NN=C1CC2C=CC=CC=2)S	Sc1[nH]c(Cc2ccccc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N1C(=NN=C1S)C2=CC=CC=C2	Sc1[nH]c(c2ccccc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(N=C(SCC2=CC=CC=C2)C=NC=1)C(=O)O	OC(=O)c1cncc(SCc2ccccc2)n1	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(N=C(SCC)C=NC=1)C(=O)O	CCSc1cncc(C(=O)O)n1	6	[0, 1, 2, 6, 7, 8]
C1(N=C(NC)C=NC=1)C(=O)O	CNc1cncc(C(=O)O)n1	6	[0, 1, 2, 5, 6, 7]
C1(N=C(NC)C=NC=1)C(=S)N	CNc1cncc(C(=S)N)n1	6	[0, 1, 2, 5, 6, 7]
N1C(C(=O)O)=CN=CC=1N2CCOCC2	OC(=O)c1cncc(N2CCOCC2)n1	6	[0, 1, 5, 6, 7, 8]
C1(N=C(OC)C=NC=1)C(=S)N	COc1cncc(C(=S)N)n1	6	[0, 1, 2, 5, 6, 7]
C1(=NC(OC)=CN=C1)C(=O)O	COc1cncc(C(=O)O)n1	6	[0, 1, 2, 5, 6, 7]
C1(N=C(OC)C=NC=1)C(=N)OC	COC(=N)c1cncc(OC)n1	6	[0, 1, 2, 5, 6, 7]
N1=C(NC(C)C)C=NC=C(C#N)1	CC(C)Nc1cncc(C#N)n1	6	[0, 1, 6, 7, 8, 9]
C1(=NC2C=CC=CC(N1C)=2)SCC(=O)NN	Cn1c(SCC(=O)NN)nc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N=CON=1)C2N=CC=NC=2	o1cnc(c2nccnc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C(=CC(C(=O)OC)=CC=1OC)OC)OC	COC(=O)c1cc(OC)c(OC)c(OC)c1	6	[0, 1, 2, 3, 8, 9]
C1(=NN=C(C2=CC=CC=C2)N=C1CC3=CC(OC)=C(C=C3)OC)NN	COc1ccc(Cc2nc(c3ccccc3)nnc2NN)cc1OC	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 18, 19, 20]
C1(N=CC=CC=1Cl)Cl	Clc1cccnc1Cl	6	[0, 1, 2, 3, 4, 5]
C(=N/NC1=C(Cl)C=CC=C1)(/C(=O)C)Cl	CC(=O)/C(=N/Nc1ccccc1Cl)Cl	6	[3, 4, 6, 7, 8, 9]
C(=N/NC1=C(C)C=CC=C1)(/C(=O)C)Cl	CC(=O)/C(=N/Nc1ccccc1C)Cl	6	[3, 4, 6, 7, 8, 9]
C(=N/NC1C=C(C)C=CC=1)(/C(=O)C)Cl	CC(=O)/C(=N/Nc1cccc(C)c1)Cl	6	[3, 4, 5, 7, 8, 9]
[N+](C1=CC(N/N=C(/C(=O)C)Cl)=CC=C1)([O-])=O	CC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)Cl	6	[1, 2, 3, 11, 12, 13]
[N+](C1=CC=C(N/N=C(/C(=O)C)Cl)C=C1)([O-])=O	CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)Cl	6	[1, 2, 3, 4, 12, 13]
[N+](C1=C(N/N=C(/C(=O)C)Cl)C=CC=C1)([O-])=O	CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])Cl	6	[1, 2, 10, 11, 12, 13]
C1(=C(NN=C1N)N)/N=N/C2=CC=C([N+]([O-])=O)C=C2	Nc1[nH]nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 16, 17]
C(/C(=O)NN)(=N/NC1C(Cl)=CC=CC=1)C#N	NNC(=O)/C(=N/Nc1ccccc1Cl)C#N	6	[7, 8, 10, 11, 12, 13]
C(/C(=O)NN)(=N/NC1=CC=C(C=C1)Br)C#N	NNC(=O)/C(=N/Nc1ccc(Br)cc1)C#N	6	[7, 8, 9, 10, 11, 12]
C(/C(=O)NN)(=N/NC1C=CC(OC)=CC=1)C#N	COc1ccc(N/N=C(C#N)/C(=O)NN)cc1	6	[7, 8, 9, 10, 13, 14]
[N+](C1=CC(N/N=C(/C(=O)NN)C#N)=CC=C1)([O-])=O	NNC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)C#N	6	[1, 2, 3, 13, 14, 15]
C(/C(=O)NN)(=N/NC1C(=C(Cl)C=CC=1)C)C#N	Cc1c(Cl)cccc1N/N=C(C#N)/C(=O)NN	6	[7, 8, 9, 11, 12, 13]
C(/C(=O)NN)(=N/NC1C(=CC(=CC=1)Cl)Cl)C#N	NNC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)C#N	6	[7, 8, 9, 10, 11, 12]
C1(N/N=C(/C(=O)NN)C#N)C(=CC(=CC=1Cl)Cl)Cl	NNC(=O)/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)C#N	6	[0, 10, 11, 12, 13, 14]
C(=N/NC1C=C(C)C=CC=1)(/C(=O)OCC)Cl	CCOC(=O)/C(=N/Nc1cccc(C)c1)Cl	6	[3, 4, 5, 7, 8, 9]
[N+](C1C(N\N=C(/C(=O)OCC)Cl)=CC=CC=1)([O-])=O	CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Cl	6	[1, 2, 12, 13, 14, 15]
C(=N/NC1C(=CC(=CC=1)Cl)Cl)(\C(=O)OCC)Cl	CCOC(=O)/C(=N\Nc1c(Cl)cc(Cl)cc1)Cl	6	[3, 4, 5, 6, 7, 8]
C(\C(=O)NN)(=N/NC1=C(C(=O)O)C=CC=C1)C#N	NNC(=O)/C(=N\Nc1ccccc1C(=O)O)C#N	6	[7, 8, 12, 13, 14, 15]
C1(=C(N(C2C=CC=CC=2)N=C1C3=CC=CC=C3)N)/N=N/C4=CC=CC=C4	Nc1n(c2ccccc2)nc(c2ccccc2)c1/N=N/c1ccccc1	23	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25]
C1(C(=NNC=1N)C2C=CC(Cl)=CC=2)/N=N/C3C(Cl)=CC=CC=3	Nc1[nH]nc(c2ccc(Cl)cc2)c1/N=N/c1ccccc1Cl	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 15, 16, 18, 19, 20, 21]
C1(C(=NNC=1N)C2C=CC(Cl)=CC=2)/N=N/C3C=CC(=CC=3)C	Cc1ccc(/N=N/c2c(N)[nH]nc2c2ccc(Cl)cc2)cc1	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 15, 16, 17, 18, 19, 20]
C1(C(=NNC=1N)C2=CC=C(C)C=C2)/N=N/C3C=C(Cl)C=CC=3	Cc1ccc(c2n[nH]c(N)c2/N=N/c2cccc(Cl)c2)cc1	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 15, 16, 17, 19, 20, 21]
C1(C(=NNC=1N)C2C=CC(C)=CC=2)/N=N/C3=CC=C(OC)C=C3	COc1ccc(/N=N/c2c(N)[nH]nc2c2ccc(C)cc2)cc1	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 15, 16, 17, 18, 21, 22]
C1(\C(=NN=C1N)C2C=CC(C)=CC=2)=N/NC3C=C([N+]([O-])=O)C=CC=3	Cc1ccc(C\2=NN=C(N)C2=N/Nc2cccc([N+](=O)[O-])c2)cc1	12	[6, 7, 8, 9, 11, 12, 15, 16, 17, 21, 22, 23]
C1(C(=NNC=1N)C2=CC=CC=C2)/N=N/C3=C(Cl)C=CC=C3	Nc1[nH]nc(c2ccccc2)c1/N=N/c1ccccc1Cl	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 17, 18, 19, 20]
C1(C(=NNC=1N)C2C=CC=CC=2)/N=N/C3=CC([N+]([O-])=O)=CC=C3	Nc1[nH]nc(c2ccccc2)c1/N=N/c1cccc([N+](=O)[O-])c1	17	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 20, 21, 22]
N1(CCC(=O)OC)CCCCC1	COC(=O)CCN1CCCCC1	0	[]
C12(C(=O)O)CC3(CCBr)CC(C1)CC(C2)C3	OC(=O)C12CC3CC(CC(CCBr)(C3)C1)C2	0	[]
C1(N=CN(N=1)CC(=O)C2=CC=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1ncn(CC(=O)c2ccccc2)n1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
C1(N=CN(N=1)CC(C2SC=CC=2)=O)[N+]([O-])=O	[O-][N+](=O)c1ncn(CC(=O)c2sccc2)n1	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
N1(C2C(=NON=2)N)N=NC(=C1C3=CC=CC=C3)C(=O)OCC	CCOC(=O)c1nnn(c2nonc2N)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N1C(=C(C)C(=C1C)CCCCCCC2C(=C(C=O)NC=2C)C)C=O	O=Cc1[nH]c(C)c(CCCCCCc2c(C)[nH]c(C=O)c2C)c1C	10	[0, 1, 2, 4, 5, 13, 14, 15, 18, 19]
N1(C2C(=NON=2)N)N=NC(=C1C)C(=O)OCC=C	Cc1n(c2nonc2N)nnc1C(=O)OCC=C	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1(C(=C(C(=O)OCC)N=N1)CN2C3=C(C=CC=C3)CC2)C4C(=NON=4)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCc2ccccc12	16	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24]
N1(C(=C(C(=O)OCC)N=N1)CN2CCCC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCCC1	10	[0, 1, 2, 8, 9, 16, 17, 18, 19, 20]
N1(C(=C(C(=O)OCC)N=N1)COC2=CC=CC=C2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2c(N)non2)c1COc1ccccc1	16	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
N1(C(=C(C(=O)OCC)N=N1)CN2CCN(CC2)C)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCN(C)CC1	10	[0, 1, 2, 8, 9, 18, 19, 20, 21, 22]
N1(C(=C(C(=O)OCC)N=N1)CSC2=NC3C=CC=CC(S2)=3)C4C(=NON=4)N	CCOC(=O)c1nnn(c2nonc2N)c1CSc1sc2ccccc2n1	19	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
N1(C(=C(C(=O)OCC)N=N1)CN2CCOCC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCOCC1	10	[0, 1, 2, 8, 9, 17, 18, 19, 20, 21]
N1(C(=C(C(=O)OCC)N=N1)CN2CCCCCC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCCCCC1	10	[0, 1, 2, 8, 9, 18, 19, 20, 21, 22]
N1(C(=C(C(=O)OCC)N=N1)CN2CCC(C(=O)OCC)CC2)C3C(=NON=3)N	CCOC(=O)C1CCN(Cc2n(c3nonc3N)nnc2C(=O)OCC)CC1	10	[0, 1, 2, 8, 9, 22, 23, 24, 25, 26]
N1(C2C(=NON=2)N)N=NC(=C1CCC)C(=O)OCC	CCCc1n(c2nonc2N)nnc1C(=O)OCC	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
[N+](C1=C(OC2C(=CC(C(F)(F)F)=CC=2)Cl)C=C(C=C1)O)([O-])=O	[O-][N+](=O)c1ccc(O)cc1Oc1ccc(C(F)(F)F)cc1Cl	12	[1, 2, 4, 5, 6, 7, 12, 13, 15, 16, 17, 18]
N1(C(=C(C(=O)OCC)N=N1)CN(CCCC)CCCC)C2C(=NON=2)N	CCCCN(CCCC)Cc1n(c2nonc2N)nnc1C(=O)OCC	10	[0, 1, 2, 8, 9, 20, 21, 22, 23, 24]
N1(C(=C(C(=O)OCC)N=N1)CNC(C)C)C2C(=NON=2)N	CCOC(=O)c1nnn(c2nonc2N)c1CNC(C)C	10	[0, 1, 2, 8, 9, 15, 16, 17, 18, 19]
N1(C(=C(C(=O)OC)N=N1)CN2CCCCC2)C3C(=NON=3)N	COC(=O)c1nnn(c2nonc2N)c1CN1CCCCC1	10	[0, 1, 2, 7, 8, 16, 17, 18, 19, 20]
N1(C(=C(C(=O)OCC)N=N1)CN2CC(C(=O)OCC)CCC2)C3C(=NON=3)N	CCOC(=O)C1CCCN(Cc2n(c3nonc3N)nnc2C(=O)OCC)C1	10	[0, 1, 2, 8, 9, 22, 23, 24, 25, 26]
C1(OC(=C)C(O1)(CC/C=C(/CCC=C(C)C)C)C)=O	CC(=CCC/C(=C/CCC1(C)OC(=O)OC1=C)C)C	0	[]
N1(C2C(=NON=2)N)C(=C(C(N3CCCCC3)=O)N=N1)C4C=CC=CC=4	Nc1nonc1n1nnc(C(=O)N2CCCCC2)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 17, 18, 19, 20, 21, 22, 23, 24]
N1(C2C(=NON=2)N)C(=C(C(N3CCCC3)=O)N=N1)C4=CC=CC=C4	Nc1nonc1n1nnc(C(=O)N2CCCC2)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 16, 17, 18, 19, 20, 21, 22, 23]
N1(C2C(=NON=2)N)C(=C(C(N3CCOCC3)=O)N=N1)C4C=CC=CC=4	Nc1nonc1n1nnc(C(=O)N2CCOCC2)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 17, 18, 19, 20, 21, 22, 23, 24]
C1(C(CC(=C1N)C=O)(C#N)C#N)(C#N)CC(=O)C	CC(=O)CC1(C#N)C(N)=C(C=O)CC1(C#N)C#N	0	[]
N1(C(=C(C(=O)OCC)N=N1)CNC2=C(C(=O)OCC)C=CC=C2)C3C(=NON=3)N	CCOC(=O)c1ccccc1NCc1n(c2nonc2N)nnc1C(=O)OCC	16	[0, 1, 2, 8, 9, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27]
N1(C(=C(C(=O)OCC)N=N1)CSC2SC(N)=NN=2)C3C(=NON=3)N	CCOC(=O)c1c(CSc2nnc(N)s2)n(c2nonc2N)nn1	15	[0, 1, 2, 8, 9, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22]
N1(C(=NN=N1)SCCBr)C2=CC=CC=C2	BrCCSc1n(c2ccccc2)nnn1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
C1(N(N=NN=1)C2C=CC=CC=2)OC3C=C(C=O)C=CC=3	O=Cc1cc(Oc2n(c3ccccc3)nnn2)ccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 17, 18, 19]
N1(C(=C(C(=O)OC)N=N1)CN(CC)CC)C2C(=NON=2)N	CCN(CC)Cc1n(c2nonc2N)nnc1C(=O)OC	10	[0, 1, 2, 7, 8, 15, 16, 17, 18, 19]
N1(C(=C(C(=O)OCC)N=N1)CN2CCN(C3=CC=CC=C3)CC2)C4C(=NON=4)N	CCOC(=O)c1nnn(c2c(N)non2)c1CN1CCN(c2ccccc2)CC1	16	[0, 1, 2, 8, 9, 15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27]
N1(C(=C(C(=O)N)N=N1)CN2CCOCC2)C3C(=NON=3)N	NC(=O)c1nnn(c2nonc2N)c1CN1CCOCC1	10	[0, 1, 2, 6, 7, 15, 16, 17, 18, 19]
N1=C(C(F)=CN=C1Cl)NCC	CCNc1nc(Cl)ncc1F	6	[0, 1, 2, 4, 5, 6]
N1(C(=C(C(=O)OCC)N=N1)CSC2=NC3C=CC(=CC(S2)=3)OCC)C4C(=NON=4)N	CCOC(=O)c1nnn(c2nonc2N)c1CSc1sc2cc(OCC)ccc2n1	19	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 24, 25, 26, 27, 28]
N1(C2C(=NON=2)N)N=NC(=C1C)C(=O)O	Cc1n(c2nonc2N)nnc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1(C2C(=NON=2)N)C(=C(C(=O)O)N=N1)COC	COCc1n(c2nonc2N)nnc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 7, 8, 12, 13]
N1(C2C(=NON=2)N)N=NC(=C1C3=CC=CC=C3)C(=O)O	Nc1nonc1n1nnc(C(=O)O)c1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N1(C(=C(C(=O)O)N=N1)CN2CCOCC2)C3C(=NON=3)N	Nc1nonc1n1nnc(C(=O)O)c1CN1CCOCC1	10	[0, 1, 2, 6, 7, 15, 16, 17, 18, 19]
N1(C=C(C=O)C2=C1C=CC=C2)CC3C=CC(=CC=3)Br	Brc1ccc(Cn2cc(C=O)c3c2cccc3)cc1	15	[0, 1, 2, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
C12([N+]([O-])=O)CC([N+]([O-])=O)(CC=C1)CN(C2)CC(=O)O	[O-][N+](=O)C12CC=CC([N+](=O)[O-])(C1)CN(CC(=O)O)C2	0	[]
C1(COC2C=C(C=O)C=CC=2)C(F)=CC=CC=1Cl	Fc1cccc(Cl)c1COc1cc(C=O)ccc1	12	[0, 3, 4, 5, 8, 9, 10, 11, 13, 14, 15, 16]
C1(COC2C(C=O)=CC=CC=2)C(F)=CC=CC=1Cl	Fc1cccc(Cl)c1COc1c(C=O)cccc1	12	[0, 3, 4, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C1(=C(F)C=CC=C1)COC2=CC=C(C=O)C=C2	Fc1ccccc1COc1ccc(C=O)cc1	12	[0, 1, 3, 4, 5, 6, 9, 10, 11, 12, 15, 16]
N1(C(=C(C(=O)OCC)N=N1)CSC2SC(=S)N(N=2)C3C=CC=CC=3)C4C(=NON=4)N	CCOC(=O)c1nnn(c2c(N)non2)c1CSc1sc(=S)n(c2ccccc2)n1	21	[0, 1, 2, 8, 9, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
C1(N=C(N=C(N=1)CCl)N)N2CCOCC2	Nc1nc(CCl)nc(N2CCOCC2)n1	6	[0, 1, 2, 3, 4, 5]
N1(C2C(=NON=2)NC(=O)C)N=NC(=C1C)C(=O)OCC	CCOC(=O)c1nnn(c2c(NC(=O)C)non2)c1C	10	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13]
N1(C2C(=NON=2)N)N=NC(=C1C)C(N3CCCC3)=O	Cc1n(c2nonc2N)nnc1C(=O)N1CCCC1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1(C2C(=NON=2)N)N=NC(=C1C)C(=O)OCCOC	COCCOC(=O)c1nnn(c2nonc2N)c1C	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C12=C(C3C=CC=CC(N1CCC4=CC=CC=C4)=3)N=NC(=N2)S	Sc1nc2n(CCc3ccccc3)c3ccccc3c2nn1	19	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
C1(C2=C(C=CC=C2)CCN1)C(=O)O	OC(=O)C1NCCc2ccccc12	6	[1, 2, 3, 4, 5, 6]
N1(C(OC(C1(O)C)(C)C)=O)CC(=O)O	CC1(C)OC(=O)N(CC(=O)O)C1(C)O	0	[]
C12N(N=C(C=1C=O)C)C3C=CC=CC(N2C)=3	Cn1c2ccccc2n2nc(C)c(C=O)c12	12	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14]
[N+]([O-])(=O)CCCCCC[N+]([O-])=O	[O-][N+](=O)CCCCCC[N+](=O)[O-]	0	[]
C1(OC(=C)C(O1)(CCC2=C(CCCC2(C)C)C)C)=O	CC1=C(CCC2(C)OC(=O)OC2=C)C(C)(C)CCC1	0	[]
C(OC1C=CC(=CC=1)N)(F)(F)Cl	Nc1ccc(OC(F)(F)Cl)cc1	6	[2, 3, 4, 5, 6, 7]
C1(C(/C(=C/N(C)C)C=O)=NNC=1)[N+]([O-])=O	CN(C)/C=C(C=O)/c1n[nH]cc1[N+](=O)[O-]	5	[0, 1, 9, 10, 11]
C1(N=C(C)N(C=1)CC(=O)OC)[N+]([O-])=O	COC(=O)Cn1cc([N+](=O)[O-])nc1C	5	[0, 1, 2, 4, 5]
C12=C(C(CCl)NC(C1)(C)C)C=CC3=C2C=CC=C3	CC1(C)NC(CCl)c2c(C1)c1ccccc1cc2	10	[0, 1, 10, 11, 12, 13, 14, 15, 16, 17]
N12C3(C(CCC3(C)OC1=O)C(N2C4C=CC(=CC=4)C)(C)C)C	Cc1ccc(N2C(C)(C)C3CCC4(C)OC(=O)N2C34C)cc1	6	[12, 13, 14, 15, 16, 17]
C1(=NN(C(=O)C)C=C1NC(=O)C)C(=O)O	CC(=O)Nc1cn(C(=O)C)nc1C(=O)O	5	[0, 1, 2, 6, 7]
N1=C(OC2=C1C=C(C(=O)O)C=C2)S	OC(=O)c1ccc2oc(S)nc2c1	9	[0, 1, 2, 3, 4, 5, 6, 10, 11]
N1(C(C(=O)N)C1)C(C(=O)OC)(C)C	COC(=O)C(C)(C)N1CC1C(=O)N	0	[]
N1C2=C(C(F)=CC=C2C)C(=C1C)CCN	Cc1[nH]c2c(C)ccc(F)c2c1CCN	9	[0, 1, 2, 3, 5, 6, 7, 9, 10]
N1C2=C(C=CC=C2Cl)C(=C1C)CCN	Cc1[nH]c2c(Cl)cccc2c1CCN	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
N1C(=C(CCN)C2=C1C=CC(Cl)=C2)C	Cc1[nH]c2ccc(Cl)cc2c1CCN	9	[0, 1, 2, 6, 7, 8, 9, 10, 12]
N1C(=C(CCN)C2=C1C=CC(F)=C2)C	Cc1[nH]c2ccc(F)cc2c1CCN	9	[0, 1, 2, 6, 7, 8, 9, 10, 12]
N1C(=C(CCN)C2=C1C(=CC=C2)CC)C	CCc1cccc2c(CCN)c(C)[nH]c12	9	[0, 1, 2, 6, 7, 8, 9, 10, 11]
C12NC(C)=C(C=1C=CC(=C2Cl)Cl)CCN	Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN	9	[0, 1, 2, 4, 5, 6, 7, 8, 9]
C1(C(=NSN=1)OCC(=O)OCC)N2CCOCC2	CCOC(=O)COc1c(N2CCOCC2)nsn1	5	[0, 1, 2, 3, 4]
C1(=C(N(CC2C=CC=CC=2)N=N1)N)C(NC3=CC=CC=C3)=O	Nc1n(Cc2ccccc2)nnc1C(=O)Nc1ccccc1	17	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
N1(N=C2C(=NC=NC(=N1)2)O)C3=CC=CC=C3	Oc1ncnc2nn(c3ccccc3)nc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
C1(C(=NON=1)N)C(NCC2=CC=CC=C2)=O	Nc1nonc1C(=O)NCc1ccccc1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
N1C(=CN2C=1C=CC=C2)C(O)(C)C	CC(C)(O)c1nc2n(cccc2)c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1=C2N(C=CC=C2N)C=C1C3C=CC=CC=3	Nc1c2nc(c3ccccc3)cn2ccc1	15	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
C1(C(=NON=1)N)C(=O)NCCC2=CC(OC)=C(C=C2)OC	COc1ccc(CCNC(=O)c2nonc2N)cc1OC	11	[0, 1, 2, 3, 4, 11, 12, 13, 16, 17, 18]
[N+](C1C=CC(OC(F)(F)F)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(OC(F)(F)F)cc1	6	[1, 2, 3, 4, 10, 11]
C1(C(C([O-])=O)=O)C(=C(C)C=CC=1N)Br	Cc1ccc(N)c(C(=O)C(=O)[O-])c1Br	6	[0, 6, 7, 9, 10, 11]
[N+](C1=C(C=C(OC2C=C(C(F)(F)F)C=CC=2Cl)C=C1)O)([O-])=O	[O-][N+](=O)c1ccc(Oc2c(Cl)ccc(C(F)(F)F)c2)cc1O	12	[1, 2, 3, 4, 6, 7, 8, 13, 14, 15, 17, 18]
N1=C(SC(=C1C)CC2=CC=C(C=C2)O)N	Cc1nc(N)sc1Cc1ccc(O)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C12C([N+]([O-])=O)=CC([N+]([O-])=O)=CC=1OC3C=CC=CC(NC2=O)=3	[O-][N+](=O)c1cc2Oc3ccccc3NC(=O)c2c([N+](=O)[O-])c1	12	[0, 1, 5, 6, 10, 11, 13, 14, 15, 16, 17, 18]
N1([C@@H]2C3O[C@@H](C(C2)=O)OC3)C(CCC1=O)=O	O=C1CCC(=O)N1[C@@H]1C2CO[C@@H](O2)C(=O)C1	0	[]
N1=C(C2=NC(C)=CN=C(N=C1N)2)N	Cc1cnc2c(n1)c(N)nc(N)n2	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C1(C(=NON=1)N)N	Nc1nonc1N	5	[0, 1, 2, 3, 4]
C(=C/CCC(=O)C)(/CCC=C(C)C)C	CC(=CCC/C(=C/CCC(=O)C)C)C	0	[]
C1(=CCCC(=O)C)CCCCC1	CC(=O)CCC=C1CCCCC1	0	[]
C1(NC(C)=CN1)=O	Cc1[nH]c(=O)[nH]c1	5	[0, 1, 2, 4, 5]
C1(C2OC(C(C1O)O)CO2)O	OC1C(O)C2COC(O2)C1O	0	[]
N1=CN(C=C)C2=C1C=CC=C2	C=Cn1cnc2ccccc12	9	[0, 1, 2, 5, 6, 7, 8, 9, 10]
[N+](CC(=O)OC)([O-])=O	COC(=O)C[N+](=O)[O-]	0	[]
C(#C)C(O)(CCCC(OC)(C)C)C	COC(C)(C)CCCC(C)(O)C#C	0	[]
C1(C(=NON=1)N)/C(=N/O)N	NC(=N/O)/c1nonc1N	5	[0, 1, 2, 3, 4]
C1(C(=NON=1)N)[N+]([O-])=O	Nc1nonc1[N+](=O)[O-]	5	[0, 1, 2, 3, 4]
C1(=CC(=CC=C1O)Br)N	Nc1cc(Br)ccc1O	6	[0, 1, 2, 3, 4, 5]
C1(C(=NON=1)N)C(=O)O	Nc1nonc1C(=O)O	5	[0, 1, 2, 3, 4]
C1(C(=NON=1)OC)N	COc1nonc1N	5	[0, 1, 2, 3, 4]
C1(C(=NON=1)OCC)N	CCOc1nonc1N	5	[0, 1, 2, 3, 4]
C1(=C(OCCN)C=CC=C1)OC	COc1ccccc1OCCN	6	[0, 1, 6, 7, 8, 9]
C1(=CC(N)=CC(=C1)N)N	Nc1cc(N)cc(N)c1	6	[0, 1, 2, 4, 5, 6]
C12C([N+]([O-])=O)=CC=C(C1=NON=2)N	Nc1ccc([N+](=O)[O-])c2nonc12	9	[0, 1, 5, 6, 7, 8, 9, 10, 11]
C1(N=NN(C=1C)C)C(=O)O	Cn1nnc(C(=O)O)c1C	5	[0, 1, 2, 3, 4]
S(C1C=C([N+]([O-])=O)C(=CC=1)C)(=O)(=O)Cl	Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]	6	[1, 2, 3, 7, 8, 9]
[N+](C1C=C(O)C(=CC=1)Cl)([O-])=O	[O-][N+](=O)c1ccc(Cl)c(O)c1	6	[1, 2, 3, 5, 6, 7]
C12=NON=C1CCCC/2=N/O	O/N=C/1CCCc2nonc12	5	[0, 1, 2, 3, 4]
C1(C2N=C(N)NN=2)N=C(N)NN=1	Nc1[nH]nc(c2n[nH]c(N)n2)n1	10	[0, 1, 2, 3, 5, 6, 7, 8, 10, 11]
C1(S(=O)(=O)Cl)C(NC(=O)NC=1C)=O	Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Cl	6	[0, 5, 6, 7, 9, 10]
N1=NN(CC2C=C(OC)C(=CC=2)O)C=N1	COc1cc(Cn2cnnn2)ccc1O	11	[0, 1, 2, 4, 5, 6, 9, 10, 11, 13, 14]
C1([N+]([O-])=O)N=CN(C=1)C	Cn1cnc([N+](=O)[O-])c1	5	[0, 4, 5, 6, 7]
C1(\[N+](=N/C2C(=NON=2)CC(=O)O)[O-])C(=NON=1)CC(=O)O	[O-][N+](=N/c1nonc1CC(=O)O)/c1nonc1CC(=O)O	10	[0, 3, 4, 5, 6, 7, 13, 14, 15, 16]
C1(=C(C(N)=C(N=C1Cl)C)COC)C#N	COCc1c(N)c(C)nc(Cl)c1C#N	6	[0, 1, 2, 4, 5, 6]
C1(=NC2C=CC([N+]([O-])=O)=CC(N1)=2)C3C=NC=CC=3	[O-][N+](=O)c1ccc2nc(c3cccnc3)[nH]c2c1	15	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=N/C2C(C)=CC=CC=2)/CC(N(C)CC1C)C	CC1C/C(=N/c2ccccc2C)C(C)CN1C	6	[2, 3, 5, 6, 7, 8]
C1(OC=CC=1)CCCCC(N)C	CC(N)CCCCc1occc1	5	[0, 1, 2, 3, 4]
N1C2C(=CC(=CC=2)Br)C=CC=1	Brc1ccc2ncccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(C(=NON=1)N)C(=O)N	NC(=O)c1nonc1N	5	[0, 1, 2, 3, 4]
C1(C(=[N+]([O-])ON=1)NC)[N+]([O-])=O	CNc1[n+]([O-])onc1[N+](=O)[O-]	5	[0, 1, 2, 4, 5]
C1(=C(SC2=C1CCN(C)C2)N)C#N	CN1CCc2c(sc(N)c2C#N)C1	5	[0, 1, 2, 3, 4]
C1(=C(OCCCC)C=CC=C1)N	CCCCOc1ccccc1N	6	[0, 1, 7, 8, 9, 10]
C(C1C=CC(O)=CC=1)(=O)CCC	CCCC(=O)c1ccc(O)cc1	6	[1, 2, 3, 4, 6, 7]
O1C(CC(CCC(O)C)CC)CCC1	CCC(CC1OCCC1)CCC(C)O	0	[]
N#CCC1C=C(OCC)C(=CC=1)OCC	CCOc1ccc(CC#N)cc1OCC	6	[3, 4, 5, 9, 10, 11]
C1(C(OCCC)=CC=CC=1)C=O	CCCOc1ccccc1C=O	6	[0, 1, 6, 7, 8, 9]
C1(C(=CC(C=O)=CC=1OC)Cl)O	COc1cc(C=O)cc(Cl)c1O	6	[0, 1, 2, 3, 6, 7]
C1(C=C(C(C)=CC=1O)N)C(C)C	CC(C)c1cc(N)c(C)cc1O	6	[0, 1, 2, 3, 5, 6]
C1(C(=CC=C(/N=N/C2=CC=CC=C2)C=1)O)C=O	Oc1ccc(/N=N/c2ccccc2)cc1C=O	12	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13]
N1(NC(=O)C(C1)C)C2C=CC=CC=2	CC1CN(c2ccccc2)NC1=O	6	[7, 8, 9, 10, 11, 12]
N(C1=CC(N)=CC=C1)C2=CC=CC=C2	Nc1cc(Nc2ccccc2)ccc1	12	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1C=C(SC2C=CC=CC=2)C=C(C=1)N)([O-])=O	Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1	12	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=NC(N)=NN1)C(F)(F)F	Nc1n[nH]c(C(F)(F)F)n1	5	[0, 1, 2, 4, 5]
C1(OC(=C)C2(O1)CCCCC2)=O	C=C1OC(=O)OC21CCCCC2	0	[]
[N+](C1C=C([N+]([O-])=O)C=C(C=1C)N)([O-])=O	Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]	6	[1, 2, 3, 7, 8, 9]
C12C(=NNC(N=1)=S)C3C=CC=CC(N2C)=3	Cn1c2ccccc2c2n[nH]c(=S)nc12	13	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13]
C12=C(C3C=CC=CC(N1CCC)=3)N=NC(=N2)S	CCCn1c2ccccc2c2nnc(S)nc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 13, 14, 15]
C12C(C3C=CC=CC(N1CC=C)=3)=NN=C(N=2)S	Sc1nnc2c3ccccc3n(CC=C)c2n1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 13, 14, 15]
N1=NNC=N1	[nH]1cnnn1	5	[0, 1, 2, 3, 4]
C1([N+]([O-])=O)N=CNN=1	[O-][N+](=O)c1n[nH]cn1	5	[0, 4, 5, 6, 7]
C12C(NCCC=1C=CC=C2)CN	NCC1NCCc2ccccc12	6	[0, 5, 6, 7, 8, 9]
[N+](/C(=C/C1C=CC=CC=1)C)([O-])=O	CC(=C/c1ccccc1)/[N+](=O)[O-]	6	[3, 4, 5, 6, 7, 8]
C1(CC1CCCCCCCC)C(=O)O	CCCCCCCCC1CC1C(=O)O	0	[]
[N+](C1C=C(C(=O)O)C=CC=1N)([O-])=O	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]	6	[1, 2, 3, 7, 8, 9]
C1=C(N)C=CC=C1OCCCCCC	CCCCCCOc1cc(N)ccc1	6	[0, 1, 3, 4, 5, 6]
[N+](C1=C(C(=O)O)C=CC(=C1)N)([O-])=O	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1	6	[1, 2, 6, 7, 8, 9]
N12CN3CC(C1)(N)CN(C2)C3	NC12CN3CN(CN(C3)C1)C2	0	[]
C12C(=NC=CC=1)C(N)=CC=C2Br	Nc1ccc(Br)c2cccnc12	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(C(=CC=C(C=1)CC2=CC(C)=C(C=C2)N)N)C	Cc1cc(Cc2ccc(N)c(C)c2)ccc1N	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 11, 12, 13]
C12NC3C=CC=CC(C=1CCCC2=O)=3	O=C1CCCc2c1[nH]c1ccccc21	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12C(C3C4CC5C(C(C1C3)4)O5)O2	C1C2OC2C2C1C1CC2C2OC12	0	[]
O1CC1CCCC	CCCCC1OC1	0	[]
O1CC1CCCCCC	CCCCCCC1OC1	0	[]
O1C[C@]1(CCCCCCCC)[H]	CCCCCCCC[C@H]1OC1	0	[]
O1CC1CCC	CCCC1OC1	0	[]
[N+](C1=CC(OC2=CC=C(F)C=C2)=CC(=C1)N)([O-])=O	Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1	12	[1, 2, 3, 5, 6, 7, 8, 10, 11, 12, 13, 14]
C1(=C(SC2=C1CCN(C)C2)N)C(=O)OCC	CCOC(=O)c1c(N)sc2CN(C)CCc12	5	[0, 1, 2, 3, 4]
C1(N=CN(N=1)CC(C2CC2)=O)[N+]([O-])=O	[O-][N+](=O)c1ncn(CC(=O)C2CC2)n1	5	[0, 1, 2, 3, 4]
N1C(C2CC2)=CSC=1N	Nc1scc(C2CC2)n1	5	[0, 1, 5, 6, 7]
C1(C(=NNC=1)C)Br	Cc1n[nH]cc1Br	5	[0, 1, 2, 3, 4]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC(=O)CCl	ClCC(=O)CN1C(=O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
N1(C2=C(C=C(C=C2C)C=O)C3=C1C=CC=C3)C	Cn1c2ccccc2c2cc(C=O)cc(C)c12	13	[0, 1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
C(OC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)C=O)(=O)C3C=CC=CC=3	O=Cc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc1	18	[2, 3, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25]
C1(C2=C(C=CC([N+]([O-])=O)=C2)NC=1C)C=O	Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C=O	9	[0, 1, 2, 3, 4, 5, 9, 10, 11]
C1(OC=CC=1)/C=C/C=C/C=C/C=C/C=C\C=O	O=C/C=C\C=C\C=C\C=C\C=C\c1occc1	5	[0, 1, 2, 3, 4]
C1(/C(NN=C1N)=N)=N/NC2=CC(C(F)(F)F)=CC=C2	NC1=NNC(=N)/C1=N/Nc1cccc(C(F)(F)F)c1	6	[9, 10, 11, 16, 17, 18]
N1(C(=C(C(=O)OCC)N=N1)CC(=O)OCC)C2C(=NON=2)N	CCOC(=O)Cc1n(c2nonc2N)nnc1C(=O)OCC	10	[0, 1, 2, 8, 9, 16, 17, 18, 19, 20]
N1(C2C(=NON=2)N)N=NC(=C1C)C(=O)OCC	CCOC(=O)c1nnn(c2nonc2N)c1C	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
[N+](C1C(=CC(C2OC(C=O)=CC=2)=CC=1)C)([O-])=O	Cc1cc(c2oc(C=O)cc2)ccc1[N+](=O)[O-]	11	[1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
N1(C(=C(C(O)(C)C)N=N1)C(O)(C)C)C2C(=NON=2)N	CC(C)(O)c1nnn(c2nonc2N)c1C(C)(C)O	10	[0, 1, 2, 7, 8, 13, 14, 15, 16, 17]
N1(C(CC(=N1)CC)(C2=CC=CC=C2)O)C=O	CCC1=NN(C=O)C(O)(c2ccccc2)C1	6	[7, 8, 9, 10, 11, 12]
N1(C(=C(C(=O)OCC)N=N1)CNC2=CC=CC=C2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CNc1ccccc1	16	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
N1(C2C(=NON=2)N)N=NC(=C1C)C(OC(C)(C)C)=O	Cc1n(c2nonc2N)nnc1C(=O)OC(C)(C)C	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
[N+](C1=C(C(C)=C(C2OC(C=O)=CC=2)C=C1)C)([O-])=O	Cc1c(c2oc(C=O)cc2)ccc([N+](=O)[O-])c1C	11	[1, 2, 3, 5, 6, 7, 8, 11, 12, 13, 14]
C1([N+]([O-])=O)N=CN(C=1)CC(C2CC2)=O	[O-][N+](=O)c1ncn(CC(=O)C2CC2)c1	5	[0, 4, 5, 6, 7]
C1(=C(N=C(Cl)C(=C1C)Cl)Cl)C(=O)O	Cc1c(Cl)c(Cl)nc(Cl)c1C(=O)O	6	[0, 1, 2, 3, 5, 6]
N1(C2C(=NON=2)N)N=NC3=C1CCCC3=O	Nc1nonc1n1nnc2C(=O)CCCc12	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1(C(=C(C(=O)OCC)N=N1)CN2C(C)CCCC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCCCC1C	10	[0, 1, 2, 8, 9, 18, 19, 20, 21, 22]
N1(C2C(=NON=2)N)C3=C(C(=O)CCC3(C)C)N=N1	CC1(C)CCC(=O)c2nnn(c3nonc3N)c12	10	[0, 1, 2, 3, 4, 5, 7, 8, 16, 17]
N1(C(=C(C(=O)OCC)N=N1)CN2CCC(C)CC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCC(C)CC1	10	[0, 1, 2, 8, 9, 18, 19, 20, 21, 22]
N1(C(=C(C(=O)OCC)N=N1)CN2CCCCC2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN1CCCCC1	10	[0, 1, 2, 8, 9, 17, 18, 19, 20, 21]
N1(C(=C(C(=O)OCC)N=N1)CSC2=NC3C=CC=CC(N2)=3)C4C(=NON=4)N	CCOC(=O)c1nnn(c2c(N)non2)c1CSc1[nH]c2ccccc2n1	19	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
N1(C(=C(C(=O)OCC)N=N1)CSC2N(C=CN=2)C)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CSc1nccn1C	15	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22]
N1(C2C(=NON=2)N)N=NC(=C1C)C(N3CCCCC3)=O	Cc1n(c2nonc2N)nnc1C(=O)N1CCCCC1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1(C(=C(C(=O)OCC)N=N1)CN(CC2=CC=CC=C2)C)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CN(C)Cc1ccccc1	16	[0, 1, 2, 8, 9, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24]
N1(C2C(=NON=2)N)C(=C(C(=O)OCC)N=N1)CSC#N	CCOC(=O)c1nnn(c2nonc2N)c1CSC#N	10	[0, 1, 2, 3, 4, 5, 7, 8, 14, 15]
N1(C(=C(C(=O)OC)N=N1)CSC2N(C=CN=2)C)C3C(=NON=3)N	COC(=O)c1nnn(c2nonc2N)c1CSc1nccn1C	15	[0, 1, 2, 7, 8, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21]
N1(C(=C(C(=O)OC)N=N1)CSC2=NC3C=CC=CC(S2)=3)C4C(=NON=4)N	COC(=O)c1nnn(c2nonc2N)c1CSc1sc2ccccc2n1	19	[0, 1, 2, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
N1(C2C(=NON=2)N)C(=C(C(=O)N)N=N1)COC	COCc1n(c2nonc2N)nnc1C(=O)N	10	[0, 1, 2, 3, 4, 5, 7, 8, 12, 13]
N1(C2C(=NON=2)N)N=NC(=C1C)C(=O)N	Cc1n(c2nonc2N)nnc1C(=O)N	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C1(C(OC(O1)=O)=C)(C2C3C=CC(C2)C3)C	CC1(C2CC3C=CC2C3)OC(=O)OC1=C	0	[]
N1(C(=C(C(=O)OCC)N=N1)CN(C(C)C)C(C)C)C2C(=NON=2)N	CCOC(=O)c1nnn(c2nonc2N)c1CN(C(C)C)C(C)C	10	[0, 1, 2, 8, 9, 18, 19, 20, 21, 22]
N1(C(=C(C(=O)OCC)N=N1)CNC2C=CC(OC)=CC=2)C3C(=NON=3)N	CCOC(=O)c1nnn(c2nonc2N)c1CNc1ccc(OC)cc1	16	[0, 1, 2, 8, 9, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23, 24]
N1(C(=C(C(=O)OCC)N=N1)CNC2C=CC(C(=O)OCC)=CC=2)C3C(=NON=3)N	CCOC(=O)c1ccc(NCc2n(c3nonc3N)nnc2C(=O)OCC)cc1	16	[0, 1, 2, 8, 9, 12, 13, 14, 15, 21, 22, 23, 24, 25, 26, 27]
N1(C(OC(C1(O)C)(C)C)=O)CCN2C(OC(C2(O)C)(C)C)=O	CC1(C)OC(=O)N(CCN2C(=O)OC(C)(C)C2(C)O)C1(C)O	0	[]
N1(C(OC(C1(O)C)(CCC=C(C)C)C)=O)CC=C	CC(=CCCC1(C)OC(=O)N(CC=C)C1(C)O)C	0	[]
N1(C(OC2(C1(O)C)CCCCC2)=O)CC3=CN=CC=C3	CC1(O)N(Cc2cccnc2)C(=O)OC21CCCCC2	6	[14, 15, 16, 17, 18, 19]
N1(C(OC2(C1(O)C)CCCCC2)=O)CC3N=CC=CC=3	CC1(O)N(Cc2ncccc2)C(=O)OC21CCCCC2	6	[14, 15, 16, 17, 18, 19]
C12(C(OC(O1)=O)=C)CC(NC(C2)(C)C)(C)C	CC1(C)CC2(CC(C)(C)N1)OC(=O)OC2=C	0	[]
C12(N(C(=O)OC1(C)C)CCN3C(=C2)C(OC3=O)(C)C)C	CC1(C)OC(=O)N2CCN3C(C)(C=C12)C(C)(C)OC3=O	0	[]
N12C3(C(CCC3(C)OC1=O)C(N2C4=CC=CC=C4)(C)C)C	CC1(C)C2CCC3(C)OC(=O)N(C23C)N1c1ccccc1	6	[12, 13, 14, 15, 16, 17]
C1(=C/C(=O)OCC)/C2=C(C=C(C(=C2)OC)OC)CC(N1)(C)C	CCOC(=O)/C=C/1NC(C)(C)Cc2cc(OC)c(OC)cc12	6	[7, 8, 9, 10, 11, 12]
N1(C(=C(C(=O)OC)N=N1)CSC2=NCCS2)C3C(=NON=3)N	COC(=O)c1nnn(c2c(N)non2)c1CSC1=NCCS1	10	[0, 1, 2, 7, 8, 16, 17, 18, 19, 20]
C12(N(C(=O)OC1(C)C)CCC3=C2C=C(C(OC)=C3)OC)C	COc1cc2CCN3C(=O)OC(C)(C)C3(C)c2cc1OC	6	[10, 11, 12, 13, 14, 17]
N1(C(=C(C(=O)OCC)N=N1)CSC2=NC3N(C4C=CC=CC(C(N=N2)=3)=4)C)C5C(=NON=5)N	CCOC(=O)c1nnn(c2nonc2N)c1CSc1nnc2c3ccccc3n(C)c2n1	23	[0, 1, 2, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30]
N1(C(OC(C1(O)C)(CCC=C(C)C)C)=O)CCC2C=C(OC)C(=CC=2)OC	COc1ccc(CCN2C(=O)OC(C)(CCC=C(C)C)C2(O)C)cc1OC	6	[17, 18, 19, 22, 23, 24]
C12(N(C(=O)OC31CCCCC3)CCC4=C2C=C(C(OC)=C4)OC)C	COc1cc2CCN3C(=O)OC4(CCCCC4)C3(C)c2cc1OC	6	[13, 14, 15, 16, 17, 20]
C12(N(C(=O)OC1(CC)C)CCC3=C2C=C(C(OC)=C3)OC)C	CCC1(C)OC(=O)N2CCc3cc(OC)c(OC)cc3C12C	6	[11, 12, 13, 14, 15, 18]
C(C(=O)O)C(C1C=C(OC)C(=CC=1)OC)N	COc1ccc(C(N)CC(=O)O)cc1OC	6	[5, 6, 7, 10, 11, 12]
C(C1C=CC(C(NC2=C(N)C=CC=C2)=O)=CC=1)(F)(F)F	Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1	12	[1, 2, 3, 4, 7, 8, 10, 11, 12, 13, 15, 16]
C1(=C(N(CC2=CC=CC=C2)N=N1)N)C(NC3C=CC(OC)=CC=3)=O	COc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1	17	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 21, 22]
C1(=C(CC(C)(C)CC1=O)O)C(C(=O)C)CC(=O)O	CC(=O)C(CC(=O)O)C1=C(O)CC(C)(C)CC1=O	0	[]
N1(C(=NNC1=S)C2=CSC=C2)CC=C	C=CCn1c(=S)[nH]nc1c1cscc1	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C(CCSCCCCCCCCCC)(=O)O	CCCCCCCCCCSCCC(=O)O	0	[]
C12(N(C(=O)OC1(CC)C)CCC3=C2C=CC=C3)C	CCC1(C)OC(=O)N2CCc3ccccc3C12C	6	[11, 12, 13, 14, 15, 16]
C1(=C(C#N)C=CC(SCC2C=CC=CC=2)=C1)SCC3=CC=CC=C3	N#Cc1c(SCc2ccccc2)cc(SCc2ccccc2)cc1	18	[0, 1, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
C12(CC3CC(C1)CC(C2)C3)NCCCCCCN	NCCCCCCNC12CC3CC(C1)CC(C2)C3	0	[]
C(C(=O)OCC)C(C1=CC=C(OC)C=C1)N	CCOC(=O)CC(N)c1ccc(OC)cc1	6	[7, 8, 9, 10, 13, 14]
C1(=C(C=NN1C2C=CC(OC(F)(F)F)=CC=2)C(=O)OCC)N	CCOC(=O)c1cnn(c2ccc(OC(F)(F)F)cc2)c1N	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 14, 15]
C1(=C(C=NN1C2C=CC(OC(F)(F)Cl)=CC=2)C(=O)OCC)N	CCOC(=O)c1cnn(c2ccc(OC(F)(F)Cl)cc2)c1N	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 14, 15]
C(CCSCCCC)(=O)OCC	CCCCSCCC(=O)OCC	0	[]
C(CCS(=O)CCCCCCCC)(=O)O	CCCCCCCCS(=O)CCC(=O)O	0	[]
C12(C(Cl)(Cl)C1CC3(C(C(Cl)(Cl)3)C2)C)C	CC12CC3C(C)(CC1C2(Cl)Cl)C3(Cl)Cl	0	[]
[N+]1(C2=C(C=CC=C2)N=CC=1)[O-]	[O-][n+]1ccnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC2=CC=CC=C(N=C1N)2)C(F)(F)F	Nc1nc2ccccc2nc1C(F)(F)F	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NCC(S1)C)NC2C=C(O)C=CC=2	CC1CN=C(Nc2cccc(O)c2)S1	6	[7, 8, 9, 11, 12, 13]
N12C(COC31CCCCC3)(COC2)CO	OCC12N(COC1)C1(CCCCC1)OC2	0	[]
C1(=NCC(S1)CI)NC2C=CC(=CC=2)Cl	Clc1ccc(NC2=NCC(CI)S2)cc1	6	[8, 9, 10, 11, 12, 13]
N1=C(CNCC2OCCC2)C=CC=C1	C1COC(CNCc2ncccc2)C1	6	[0, 1, 10, 11, 12, 13]
N1C=C(CNCC2OCCC2)C=CC=1	C1COC(CNCc2cccnc2)C1	6	[0, 1, 2, 11, 12, 13]
N1=CC=C(CNCC2OCCC2)C=C1	C1COC(CNCc2ccncc2)C1	6	[0, 1, 2, 3, 12, 13]
C1(C(F)=CC=CC=1)CNCC2=CN=CC=C2	Fc1ccccc1CNCc1cccnc1	12	[0, 1, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
N1C=C(CNCC2=CC=C(F)C=C2)C=CC=1	Fc1ccc(CNCc2cccnc2)cc1	12	[0, 1, 2, 6, 7, 8, 9, 11, 12, 13, 14, 15]
C1(OC=CC=1)CNCC2=CN=CC=C2	C(NCc1cccnc1)c1occc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
N1C(CNCC2=CN=CC=C2)=CC=CC=1	C(NCc1ccccn1)c1cccnc1	12	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C=C(CNCC2=CN=CC=C2)C=CC=1	C(NCc1cccnc1)c1cccnc1	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C=C(CNCC2=CC=NC=C2)C=CC=1	C(NCc1cnccc1)c1ccncc1	12	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C=C(CNCC2CC=CCC2)C=CC=1	C1CC(CNCc2cccnc2)CC=C1	6	[0, 1, 2, 12, 13, 14]
C1(N(C)C)=CC=C(CNCC2=CN=CC=C2)C=C1	CN(C)c1ccc(CNCc2cccnc2)cc1	12	[0, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17]
C1([N+]([O-])=O)C(NC=CC=1)=O	[O-][N+](=O)c1ccc[nH]c1=O	6	[0, 4, 5, 6, 7, 8]
N1(N=CC(=C1)C=O)C2C=C([N+]([O-])=O)C=CC=2	[O-][N+](=O)c1cccc(n2ncc(C=O)c2)c1	11	[0, 1, 2, 3, 4, 7, 8, 9, 13, 14, 15]
C12=C(C(Br)C3=C(C1)C=CC=C3)C=CC(/C=C/C4C=CC(C)=CC=4)=C2	Cc1ccc(/C=C/c2cc3Cc4ccccc4C(Br)c3cc2)cc1	18	[0, 1, 4, 5, 7, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 21, 22, 23]
C12C(=C(Br)C3=C(C=1Br)C=CC=C3)C=CC(=C2)C	Cc1ccc2c(Br)c3ccccc3c(Br)c2c1	14	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
C12C(=CC3=C(C=1)C=CC=C3)C=CC(=C2)CO	OCc1ccc2cc3ccccc3cc2c1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C12C(C(O)=CC=C1O)C(=O)C=CC2=O	OC1=CC=C(O)C2C(=O)C=CC(=O)C12	0	[]
C1(C(C2(O)CCCCC(O1)2)C)=O	CC1C(=O)OC2CCCCC12O	0	[]
[C@]12(C3CC([C@@H]1COC2=O)CC3)C	C[C@]12C(=O)OC[C@@H]1C1CCC2C1	0	[]
C1(C2=C(C(O)=CC=C2O)C(O1)=O)=O	Oc1ccc(O)c2C(=O)OC(=O)c12	6	[1, 2, 3, 5, 6, 7]
C12=C(C(=O)C3=C(C1=N)C=CC=N3)C(O)=CC=C2O	Oc1ccc(O)c2C(=O)c3ncccc3C(=N)c12	12	[0, 1, 4, 5, 8, 9, 10, 11, 12, 14, 15, 16]
C1(C2(CCCC2)CC1OCC)(C#N)C#N	CCOC1CC2(C1(C#N)C#N)CCCC2	0	[]
C1(C2(CCCCC2)CC1OCC)(C#N)C#N	CCOC1CC2(CCCCC2)C1(C#N)C#N	0	[]
C1(C(C2C=CC=CC=2)CC=CC1OC)(C#N)C#N	COC1C=CCC(c2ccccc2)C1(C#N)C#N	6	[2, 3, 4, 5, 6, 7]
C1(C(OC)(OC)C(C1C#N)C#N)(OC)OC	COC1(OC)C(C#N)C(C#N)C1(OC)OC	0	[]
C(C(C(C(C#N)C#N)C1C=CC=CC=1)C)(=O)OC	COC(=O)C(C)C(c1ccccc1)C(C#N)C#N	6	[8, 9, 10, 11, 12, 13]
N1(C2(OCC)CCCCC(C1=O)2)C3=CC=CC=C3	CCOC12CCCCC1C(=O)N2c1ccccc1	6	[12, 13, 14, 15, 16, 17]
C12(C(C(=O)OC1=O)C3(C)OC2CC3)C	O=C1OC(=O)C2(C)C3CCC(C)(O3)C12	0	[]
C12(C(OC(C1C3CCC2(O3)C)=O)=O)C	O=C1OC(=O)C2(C)C3(C)CCC(O3)C12	0	[]
[C@]12(C(OCC1C(=C)CC[C@@H]2O)=O)C	C[C@]12C(COC1=O)C(=C)CC[C@@H]2O	0	[]
[C@]1([C@H](C2CC1CC2)C(=O)OC)(C(=O)OC)C	COC(=O)[C@H]1C2CCC(C2)[C@]1(C)C(=O)OC	0	[]
[C@@]1(C2C=CC([C@@H]1C(=O)O)C2)(C(=O)O)C	C[C@@]1(C(=O)O)C2CC(C=C2)[C@@H]1C(=O)O	0	[]
C1(C2(C(C3CC2CC3)C(O1)=O)C)=O	CC12C(=O)OC(=O)C1C1CCC2C1	0	[]
[C@@]1([C@@H](C2CC1CC2)C(=O)O)(C(=O)O)C	C[C@@]1(C(=O)O)C2CCC(C2)[C@@H]1C(=O)O	0	[]
C12(C(COC1=O)C(Cl)CCC2OC(=O)C)C	CC(=O)OC1CCC(Cl)C2COC(=O)C12C	0	[]
C12(C(C3(C)OC1CC3)COC2=O)C	CC12CCC(O1)C1(C)C(=O)OCC21	0	[]
[C@]12([C@@H](C3(CO)OC1CC3)COC2=O)C	C[C@]12C3CCC(CO)([C@@H]1COC2=O)O3	0	[]
C1(C(OC)(OC)C(C1C)(OC)OC)(C#N)C#N	COC1(OC)C(C)C(C#N)(C#N)C1(OC)OC	0	[]
C12(C3(OC(C1COC2=O)CC3)C)C	CC12CCC(O1)C1COC(=O)C21C	0	[]
C12(C3(C(COC3=O)C(O1)CC2)C)C(C(=O)C)=O	CC(=O)C(=O)C12CCC(O1)C1COC(=O)C21C	0	[]
[C@]1([C@H]([C@@]2(C)O[C@@H]1CC2)C(=O)OC)(C(=O)OC)C	COC(=O)[C@H]1[C@@]2(C)CC[C@@H](O2)[C@]1(C(=O)OC)C	0	[]
C1(=NC2C=CC=CC(N1)=2)C(C=P(C3C=CC=CC=3)(C4C=CC=CC=4)C5=CC=CC=C5)=O	O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1[nH]c2ccccc2n1	27	[0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
N1=C(SC=C1C#N)N	Nc1scc(C#N)n1	5	[0, 1, 2, 3, 4]
N1(C(SC(C1NO)(C)C)=S)C	CN1C(NO)C(C)(C)SC1=S	0	[]
N1(C(N(C)C(C1NO)(C)C)=O)C2C=CC=CC=2	CN1C(=O)N(c2ccccc2)C(NO)C1(C)C	6	[11, 12, 13, 14, 15, 16]
N1(C(N(C)C(C1(NO)C)(C)C)=O)C2C=CC=CC=2	CN1C(=O)N(c2ccccc2)C(C)(NO)C1(C)C	6	[12, 13, 14, 15, 16, 17]
C1(SC(/C=N/O)(C)CS1)=[N+](C)C	C[N+](=C1SCC(C)(/C=N/O)S1)C	0	[]
C1(SC(/C=N/O)(C)CS1)N(C)C	CN(C)C1SCC(C)(/C=N/O)S1	0	[]
C1(/SC(/C=N/O)(C)CS1)=N/C	C/N=C/1SCC(C)(/C=N/O)S1	0	[]
C1(\SC(C)CN1)=N/C2C=CC(N(C)C)=CC=2	CC1CNC(=N/c2ccc(N(C)C)cc2)/S1	6	[7, 8, 9, 10, 14, 15]
C1(=NC(=CC(S1)(C)C)C)N	CC1=CC(C)(C)SC(N)=N1	0	[]
N1=C(SC2(CCCCC2)C3=C1CCCC3)N	NC1=NC2=C(CCCC2)C2(S1)CCCCC2	0	[]
C1(/NCCC1)=N/O	O/N=C1/NCCC1	0	[]
C1(/NCCCC1)=N/O	O/N=C1/NCCCC1	0	[]
C(=O)(COC1C=CC(SC)=CC=1)O	CSc1ccc(OCC(=O)O)cc1	6	[4, 5, 6, 7, 10, 11]
C1(N=C(C#N)C=C(N=1)C)N	Cc1cc(C#N)nc(N)n1	6	[0, 1, 2, 5, 6, 7]
N1C(=NC(C)=CC=1C(=O)OC)N	COC(=O)c1cc(C)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
S1C(N(C)C(C1(NO)C)(C)C)=S	CN1C(=S)SC(C)(NO)C1(C)C	0	[]
N1(C(SC(C1NO)(C)C)=S)CC	CCN1C(NO)C(C)(C)SC1=S	0	[]
N1(C(SC(C1NO)(C)C)=S)C(CC)C	CCC(C)N1C(=S)SC(C)(C)C1NO	0	[]
N1(C(SC(C1NO)(C)C)=S)CC=C	CC1(C)SC(=S)N(CC=C)C1NO	0	[]
N1(C(SC(C1NO)(C)C)=S)N	CC1(C)SC(=S)N(N)C1NO	0	[]
C1(SC(/C=N/O)(C)CS1)=O	CC1(/C=N/O)CSC(=O)S1	0	[]
N1NC(C)=C(C=1C)Cl	Cc1[nH]nc(C)c1Cl	5	[0, 1, 2, 4, 5]
C12(CC3(CC(=O)O)CC(C1)CC(C2)C3)S	OC(=O)CC12CC3CC(CC(S)(C3)C1)C2	0	[]
C12(CC3(NC)CC(C1)CC(C2)C3)S	CNC12CC3CC(CC(S)(C3)C1)C2	0	[]
N#CC1(CC(C)(C)OCC1)O	CC1(C)OCCC(O)(C#N)C1	0	[]
C12(SCC(=O)O)CC3CC(C1)CC(C2)C3	OC(=O)CSC12CC3CC(CC(C3)C1)C2	0	[]
C12(C(=O)O)CC3(S)CC(C1)CC(C2)C3	OC(=O)C12CC3CC(CC(S)(C3)C1)C2	0	[]
N1(C(CN)(C)C)CCOCC1	CC(C)(CN)N1CCOCC1	0	[]
N1(C(CN)(C)C)CCCCC1	CC(C)(CN)N1CCCCC1	0	[]
N1=NN(CC(=O)O)C=N1	OC(=O)Cn1cnnn1	5	[0, 1, 2, 7, 8]
C1(C=C(C(=O)O)OC=1C)CN2CCOCC2	Cc1oc(C(=O)O)cc1CN1CCOCC1	5	[0, 1, 2, 6, 7]
C1(=C(OC=C1)CN2CCOCC2)C(=O)O	OC(=O)c1ccoc1CN1CCOCC1	5	[0, 1, 2, 3, 4]
N1=C(N=C(OC)N=C1OC)N	COc1nc(N)nc(OC)n1	6	[0, 1, 2, 3, 6, 7]
N1=C(N=C(C)N=C1OC)N	COc1nc(C)nc(N)n1	6	[0, 1, 2, 3, 5, 6]
C1(=C(OC=C1)CN(C)C)C(=O)O	CN(C)Cc1occc1C(=O)O	5	[0, 1, 2, 3, 4]
N1C(=NSC=1SCC(=O)O)SCC(=O)O	OC(=O)CSc1nc(SCC(=O)O)ns1	5	[0, 1, 2, 3, 4]
C1(=CC(C(=O)O)=NN1C)C(=O)O	Cn1nc(C(=O)O)cc1C(=O)O	5	[0, 1, 2, 6, 7]
C1(N(N=C(C=1Cl)C)C)C(=O)O	Cn1nc(C)c(Cl)c1C(=O)O	5	[0, 1, 2, 3, 4]
C1(C(=NN=C(N=1)C)C2=CC=C(C=C2)Cl)NN	Cc1nnc(c2ccc(Cl)cc2)c(NN)n1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1N(C(C)=C(C=1)CN)C	Cn1ncc(CN)c1C	5	[0, 1, 2, 4, 5]
N1N(C=C(C=1)CN)C	Cn1cc(CN)cn1	5	[0, 1, 2, 3, 4]
N1N(C=C(C=1)CNCCO)C	Cn1ncc(CNCCO)c1	5	[0, 1, 2, 3, 4]
N1N(C=CC=1C)CCC(=O)O	Cc1nn(CCC(=O)O)cc1	5	[0, 1, 2, 3, 4]
C(NC1=CC=C(C(=O)O)C=C1)(=S)NCC	CCNC(=S)Nc1ccc(C(=O)O)cc1	6	[2, 3, 4, 5, 9, 10]
N1(C(NCN(C1)CCCO)=S)C2=CC=CC=C2	OCCCN1CNC(=S)N(c2ccccc2)C1	6	[11, 12, 13, 14, 15, 16]
N1(C(NCN(C1)CCO)=S)C2C=CC=CC=2	OCCN1CNC(=S)N(c2ccccc2)C1	6	[10, 11, 12, 13, 14, 15]
C(/C=C/C(=O)O)(NCC1N=CC=CC=1)=O	OC(=O)/C=C/C(=O)NCc1ncccc1	6	[8, 9, 10, 11, 12, 13]
N1(N=CC(=C1)CNCCO)C2C=CC(=CC=2)Cl	OCCNCc1cnn(c2ccc(Cl)cc2)c1	11	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15]
N1(N=C(C)C(=C1C)CNCCO)C2C=CC(Cl)=CC=2	Cc1nn(c2ccc(Cl)cc2)c(C)c1CNCCO	11	[0, 1, 2, 4, 5, 12, 13, 14, 15, 17, 18]
N1(N=C(C)C(=C1C)CN)C2=C(C)C=CC=C2	Cc1c(n2nc(C)c(CN)c2C)cccc1	11	[0, 1, 2, 4, 5, 9, 10, 12, 13, 14, 15]
N1(N=CC(=C1)CN)C2=CC(C)=CC=C2	Cc1cccc(n2ncc(CN)c2)c1	11	[0, 1, 2, 3, 4, 7, 8, 9, 11, 12, 13]
N1(N=CC(=C1)CNCCO)C2=CC(C)=CC=C2	Cc1cccc(n2ncc(CNCCO)c2)c1	11	[0, 1, 2, 3, 4, 10, 11, 12, 14, 15, 16]
N1(N=C(C)C(=C1C)CNCCO)C2=CC(C)=CC=C2	Cc1cc(n2nc(C)c(CNCCO)c2C)ccc1	11	[0, 1, 2, 4, 5, 12, 13, 14, 16, 17, 18]
N1(N=C(C)C(=C1C)C=O)C2C=CC(C)=CC=2	Cc1ccc(n2nc(C)c(C=O)c2C)cc1	11	[0, 1, 2, 4, 5, 9, 10, 11, 12, 14, 15]
N1(N=CC(=C1)CN)C2C=CC(=CC=2)C	Cc1ccc(n2ncc(CN)c2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1(N=CC(=C1)CNCCO)C2C=CC(=CC=2)C	Cc1ccc(n2ncc(CNCCO)c2)cc1	11	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15]
N1(N=C(C)C(=C1C)CNCCO)C2C=CC(C)=CC=2	Cc1ccc(n2nc(C)c(CNCCO)c2C)cc1	11	[0, 1, 2, 4, 5, 12, 13, 14, 15, 17, 18]
N1(N=CC(=C1)CN)C2C=CC=CC=2	NCc1cnn(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1(N=C(C)C(=C1C)CN)C2C=CC=CC=2	Cc1nn(c2ccccc2)c(C)c1CN	11	[0, 1, 2, 4, 5, 9, 10, 11, 12, 13, 14]
N1C2=C(C=CC(C(=O)O)=C2)N=C(C=1C)C	Cc1nc2ccc(C(=O)O)cc2nc1C	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(C(NC2CCCCC(C=1)=2)=S)C#N	S=c1[nH]c2CCCCc2cc1C#N	6	[0, 1, 2, 3, 8, 9]
N1C(=C(C=C2C=1C=C(C=C2)OC)C=O)Cl	COc1ccc2cc(C=O)c(Cl)nc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C=C(N=C1)OC)N	COc1ncnc(N)c1	6	[0, 1, 2, 3, 4, 5]
C1([N+]([O-])=O)=CN(C)C(C=C1)=O	Cn1cc([N+](=O)[O-])ccc1=O	6	[0, 4, 5, 7, 8, 9]
C1(=C(OC=C1)C)C#N	Cc1occc1C#N	5	[0, 1, 2, 3, 4]
C12(C(=O)O)CC3(CC(=O)O)CC(C1)CC(C2)C3	OC(=O)CC12CC3(C(=O)O)CC(CC(C1)C3)C2	0	[]
C12(CC3(CN)CC(C1)CC(C2)C3)CN	NCC12CC3CC(C1)CC(CN)(C3)C2	0	[]
C12(CC3(CCN)CC(C1)CC(C2)C3)CN	NCCC12CC3CC(CC(CN)(C3)C1)C2	0	[]
C12(CC3(CCN)CC(C1)CC(C2)C3)CCN	NCCC12CC3CC(C1)CC(CCN)(C3)C2	0	[]
C12(CC3(CN)CC(C1)CC(C2)C3)N	NCC12CC3CC(CC(N)(C3)C1)C2	0	[]
N1C(C(CO)=CNC1=O)=O	OCc1c[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 5, 6, 7]
N1C(=NC(Cl)=C(C=1Cl)C)Cl	Cc1c(Cl)nc(Cl)nc1Cl	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(F)=C(C=1F)C)F	Cc1c(F)nc(F)nc1F	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(F)=CC=1F)N	Nc1nc(F)cc(F)n1	6	[0, 1, 2, 3, 5, 6]
N1C(=NC(C)=CC1=O)N	Cc1cc(=O)[nH]c(N)n1	6	[0, 1, 2, 3, 5, 6]
N1=C(C(C)=C(N=C1F)F)N	Cc1c(N)nc(F)nc1F	6	[0, 1, 2, 4, 5, 6]
N1=C(NC(F)=CC1=O)N	Nc1[nH]c(F)cc(=O)n1	6	[0, 1, 2, 3, 5, 6]
N1C(NC(F)=CC=1N)=O	Nc1cc(F)[nH]c(=O)n1	6	[0, 1, 2, 3, 5, 6]
N1=C(NC(=O)C=C1O)N	Nc1[nH]c(=O)cc(O)n1	6	[0, 1, 2, 3, 5, 6]
N1=C(N=C(OC)C=C1F)N	COc1cc(F)nc(N)n1	6	[0, 1, 2, 3, 6, 7]
N1=C(N=C(OC)C=C1Cl)N	COc1cc(Cl)nc(N)n1	6	[0, 1, 2, 3, 6, 7]
N1=C(C(C)=C(NC1=O)F)N	Cc1c(N)nc(=O)[nH]c1F	6	[0, 1, 2, 4, 5, 6]
N1=C(C=C(N=C1N)F)N(C)C	CN(C)c1cc(F)nc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=CC(=NC=1N)F)N2CCOCC2	Nc1nc(F)cc(N2CCOCC2)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC(C)=CC=1OC2C=CC=CC=2)N	Cc1cc(Oc2ccccc2)nc(N)n1	12	[0, 1, 2, 3, 5, 6, 8, 9, 10, 11, 12, 13]
N1=C(N=C(OC)C=C1OC2=CC=CC=C2)N	COc1cc(Oc2ccccc2)nc(N)n1	12	[0, 1, 2, 3, 6, 7, 9, 10, 11, 12, 13, 14]
N1=C(C(F)=CN=C1Cl)Cl	Fc1cnc(Cl)nc1Cl	6	[0, 1, 2, 4, 5, 6]
C12C(=NC=NC=1NC=N2)N(C)C	CN(C)c1c2nc[nH]c2ncn1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C2=C(C(N)=NC=N2)N=C1Br	Nc1ncnc2[nH]c(Br)nc12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
C1(=C(N=C(S1)N)C)C(=O)OC	COC(=O)c1sc(N)nc1C	5	[0, 1, 2, 3, 4]
C(C(NC1C(OC)=CC=CC=1)=O)(=O)NN	COc1ccccc1NC(=O)C(=O)NN	6	[3, 4, 7, 8, 9, 10]
C(C(NC1=CC=C(C=C1)OC)=O)(=O)NN	COc1ccc(NC(=O)C(=O)NN)cc1	6	[3, 4, 5, 6, 7, 8]
C(C(NC1C(=CC(=CC=1)OC)OC)=O)(=O)NN	COc1ccc(NC(=O)C(=O)NN)c(OC)c1	6	[3, 4, 5, 6, 7, 8]
C(C(=O)NN)(N1CCN(CC1)C(=O)OCC)=O	CCOC(=O)N1CCN(C(=O)C(=O)NN)CC1	0	[]
C(C(=O)NN)(N1CCCC1)=O	NNC(=O)C(=O)N1CCCC1	0	[]
C(C(NC1N=CC=CC=1)=O)(=O)NN	NNC(=O)C(=O)Nc1ncccc1	6	[3, 4, 5, 6, 7, 8]
C1(C(C2C=CC=C(C(NC=1)=2)C)=O)C(=O)OCC	CCOC(=O)c1c[nH]c2c(C)cccc2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(C(C(=O)OCC)=CN=C1C(C)=CC(=C2)Cl)O	CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1O	10	[0, 1, 2, 8, 9, 10, 11, 13, 14, 15]
C1(C(=C2C=CC(=C(C(=NC=1)2)C)C)O)C(=O)OCC	CCOC(=O)c1cnc2c(C)c(C)ccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=C2C(=CC(=CC(=NC=1)2)C)C)O)C(=O)OCC	CCOC(=O)c1cnc2cc(C)cc(C)c2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=C2C=CC=C(C(=NC=1)2)Br)O)C(=O)OCC	CCOC(=O)c1cnc2c(Br)cccc2c1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(C)C=C(N=1)O)C=C(C=C2C)C	Cc1cc(C)c2nc(O)cc(C)c2c1	10	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11]
C1(C(=NN=CC=1Cl)Cl)N	Nc1c(Cl)cnnc1Cl	6	[0, 1, 2, 3, 4, 5]
N1C=NNC=1	[nH]1cncn1	5	[0, 1, 2, 3, 4]
C1(C(=NN=CC=1N)Cl)Cl	Nc1cnnc(Cl)c1Cl	6	[0, 1, 2, 3, 4, 5]
N1=C(C(N)=CC(=N1)Cl)Cl	Nc1cc(Cl)nnc1Cl	6	[0, 1, 2, 4, 5, 6]
C1(NC(=O)CC(N1)=O)=O	O=C1CC(=O)NC(=O)N1	0	[]
C12=C(NC=N1)N=CN=C2Cl	Clc1ncnc2[nH]cnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(=NC2=C1N=CN=C2)S	Sc1[nH]c2ncncc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=NC=NC=1Cl)N)N	Nc1ncnc(Cl)c1N	6	[0, 1, 2, 3, 4, 5]
N1C(NC(N)=CC=1N)=S	Nc1[nH]c(=S)nc(N)c1	6	[0, 1, 2, 3, 5, 6]
N1(C(N(C(=O)C(C1=O)=CNCCBr)C)=O)C	CN1C(=O)N(C)C(=O)C(=CNCCBr)C1=O	0	[]
C1(C(NC(NC1=O)=O)=O)=CNCCBr	BrCCNC=C1C(=O)NC(=O)NC1=O	0	[]
N1C(=[S+]SC=1N)NC2=CC=C(C=C2)OC	COc1ccc(Nc2nc(N)s[s+]2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1(C(SC(\C1=O)=C/C2=CC=C(C=O)C=C2)=S)CC3C=CC=CC=3	O=Cc1ccc(/C=C\2SC(=S)N(Cc3ccccc3)C2=O)cc1	12	[7, 8, 9, 10, 13, 14, 17, 18, 19, 20, 21, 22]
N1(C(SC(\C1=O)=C/C2=CC=C(C=O)C=C2)=S)C3C=C(Cl)C=CC=3	Clc1cccc(N2C(=S)SC(=C/c3ccc(C=O)cc3)/C2=O)c1	12	[7, 8, 9, 10, 13, 14, 16, 17, 18, 20, 21, 22]
N1(C(SC(\C1=O)=C/C2=CC=C(C=O)C=C2)=O)C3=CC=CC=C3	O=Cc1ccc(/C=C\2SC(=O)N(c3ccccc3)C2=O)cc1	12	[7, 8, 9, 10, 13, 14, 16, 17, 18, 19, 20, 21]
N1(C(SC(\C1=O)=C/C2C=CC(C=O)=CC=2)=S)C3=CC(C(F)(F)F)=CC=C3	O=Cc1ccc(/C=C\2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	12	[7, 8, 9, 10, 13, 14, 16, 17, 18, 23, 24, 25]
N1C(SC(\C1=O)=C/C2=CC=C(C=O)C=C2)=N	N=C1NC(=O)/C(=C\c2ccc(C=O)cc2)S1	6	[7, 8, 9, 10, 13, 14]
N1(N=C(C)C(=C1C)N)C2=CC(C)=C(C=C2)C	Cc1ccc(n2nc(C)c(N)c2C)cc1C	11	[0, 1, 2, 4, 5, 8, 9, 10, 12, 13, 14]
C(CC(=O)C)(NC1=CC(Cl)=C(C=C1)OC)=O	COc1ccc(NC(=O)CC(=O)C)cc1Cl	6	[6, 7, 8, 10, 11, 12]
C1(C(=C(N)N=C(N=1)C2C=CC=CC=2)C#N)C(F)(F)F	Nc1nc(c2ccccc2)nc(C(F)(F)F)c1C#N	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=C(SC2=C1CCC2)N)C(=O)N	NC(=O)c1c(N)sc2CCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1C)C(=O)C)N)C(OC(C)C)=O	CC(C)OC(=O)c1c(N)sc(C(=O)C)c1C	5	[0, 1, 2, 3, 4]
C1(OC(C=O)=CC=1)C2=CC(Cl)=C(C=C2)C	Cc1ccc(c2oc(C=O)cc2)cc1Cl	11	[0, 1, 2, 5, 6, 7, 8, 9, 11, 12, 13]
[N+](C1C(COC2C(=CC(=CC=2)C=O)OC)=CC=CC=1)([O-])=O	COc1cc(C=O)ccc1OCc1ccccc1[N+](=O)[O-]	12	[1, 2, 5, 6, 7, 8, 9, 10, 15, 16, 17, 18]
C1(C(COC2=CC=C(C=O)C=C2)=CC=C(C=1)Cl)Cl	Clc1ccc(COc2ccc(C=O)cc2)c(Cl)c1	12	[0, 1, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
C1(N=C2N(C=CC=C2C)C(C=1C=O)=O)N3CCCCC3	Cc1cccn2c(=O)c(C=O)c(N3CCCCC3)nc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 9, 10]
C1(N=C2N(C=CC=C2C)C(C=1C=O)=O)N3CCOCC3	Cc1cccn2c(=O)c(C=O)c(N3CCOCC3)nc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 9, 10]
C1(=C(N(C)N=C1C)C)/N=N/C2C(=C(C=C3C=2C=CC=C3)C(=O)O)O	Cn1nc(C)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)c1C	15	[0, 1, 2, 4, 5, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C(C1OC=CC=1)(OC2C=C(C=O)C=CC=2)=O	O=Cc1cc(OC(=O)c2occc2)ccc1	11	[1, 2, 3, 4, 5, 7, 8, 9, 12, 13, 14]
C1(C(=C(C)NC=1)C=O)C(=O)OCC	CCOC(=O)c1c[nH]c(C)c1C=O	5	[0, 1, 2, 4, 5]
N1(C(C(=O)O)CSC1(C)C)C=O	CC1(C)SCC(C(=O)O)N1C=O	0	[]
N1C2=C(C=CC=C2)CC1	C1Cc2ccccc2N1	6	[1, 2, 3, 4, 5, 6]
C1(=NON=C1C)NC(=O)C	CC(=O)Nc1nonc1C	5	[0, 1, 2, 3, 4]
N1C(C=CC(=C1)Br)=O	Brc1c[nH]c(=O)cc1	6	[0, 1, 2, 3, 4, 5]
[S+]1[N-]C2C(=C([N+]([O-])=O)C=CC(N=1)=2)C	Cc1c2[n-][s+]nc2ccc1[N+](=O)[O-]	9	[0, 1, 2, 3, 4, 8, 9, 10, 11]
C(=C/[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3C=CC=CC=3)(\NC(=O)C4C=CC=CC=4)C([O-])=O	[O-]C(=O)C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)/NC(=O)c1ccccc1	24	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 24, 25, 26, 27, 28, 29]
##[Se]1N=C2C=CC=CC(=N1)2	[Se]1N=c2ccccc2=N1	6	[2, 3, 4, 5, 6, 7]
##[Se]1N=C2C=CC=CC(=N1)2	FAIL	9	[]
N1([N+]([O-])=O)N=C(C)C=C1	Cc1ccn([N+](=O)[O-])n1	5	[0, 4, 5, 7, 8]
C12=NON=C1CCCC/2=N/N	N/N=C/1CCCc2nonc12	5	[0, 1, 2, 3, 4]
N1C(NCCO)=CC=CC=1	OCCNc1ncccc1	6	[0, 1, 6, 7, 8, 9]
C1(C2=C(CCC3C1=CC=CC=3)C=CC=C2)(O)CCCN(C)C	CN(C)CCCC1(O)c2ccccc2CCc2ccccc12	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(NC(Cl)=C(N1C2=CC=CC=C2)C=O)=O	Clc1[nH]c(=O)n(c2ccccc2)c1C=O	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
N1(C(CC(=N1)CC)(C2=CC=C(C=C2)OC)O)C=O	CCC1=NN(C=O)C(O)(c2ccc(OC)cc2)C1	6	[7, 8, 9, 10, 11, 12]
C1(CN2CCN(C=O)CC2)=C(Cl)C=CC=C1Cl	Clc1cccc(Cl)c1CN1CCN(C=O)CC1	6	[0, 10, 12, 13, 14, 15]
N1(C=O)CCN(CC2C=C(Cl)C(=CC=2)Cl)CC1	Clc1ccc(CN2CCN(C=O)CC2)cc1Cl	6	[7, 8, 9, 11, 12, 13]
N1(NC(=O)C=C1)C2=CC=CC=C2	O=c1[nH]n(c2ccccc2)cc1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
C1(SC(N)=NC=1C)/N=N/C2=CC=C(S([O-])(=O)=O)C=C2	Cc1nc(N)sc1/N=N/c1ccc(S(=O)(=O)[O-])cc1	11	[0, 1, 2, 4, 5, 9, 10, 11, 12, 17, 18]
N1(N(CCC1NC2C=CC=CC=2)C(C)C)C=O	CC(C)N1CCC(Nc2ccccc2)N1C=O	6	[6, 7, 8, 9, 10, 11]
N1(N(CCC1NC2C=CC(=CC=2)Cl)C(C)C)C=O	CC(C)N1CCC(Nc2ccc(Cl)cc2)N1C=O	6	[6, 7, 8, 9, 10, 11]
N1(C(CC(=N1)C(F)(F)F)(C2=CC=NC=C2)O)C=O	OC1(c2ccncc2)CC(C(F)(F)F)=NN1C=O	6	[9, 10, 11, 12, 13, 14]
C1(=NC(NC2C=CC=CC=2)=N\C(N1)=N/N)N3CCCCC3	N/N=c\1[nH]c(N2CCCCC2)nc(Nc2ccccc2)n1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=C(N=C2C(=N1)C=CC=C2)NC3C=CC(=CC=3)F)NC4=CC=C(C=C4)F	Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
N1=C(N=CC=C1NC2C(C(=O)O)=CC=CC=2)N	Nc1nccc(Nc2ccccc2C(=O)O)n1	12	[0, 1, 2, 3, 4, 5, 7, 8, 12, 13, 14, 15]
N1C(NC2C(C(=O)O)=CC=CC=2)=CC(=NC=1N)C	Cc1cc(Nc2ccccc2C(=O)O)nc(N)n1	12	[0, 1, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15]
N12C(C(=C(NC3C=CC(C)=CC=3)N=C1C=CC(=C2)C)C=O)=O	O=Cc1c(=O)n2cc(C)ccc2nc1Nc1ccc(C)cc1	16	[0, 1, 2, 3, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=NC(OC2=CC(C=O)=CC=C2)=NC(=N1)OC)N3CCCCC3	COc1nc(Oc2cccc(C=O)c2)nc(N2CCCCC2)n1	12	[0, 1, 2, 4, 5, 6, 9, 10, 11, 12, 13, 14]
N12C(C(C=O)=C(N=C1C=CC(=C2)C)NC3=CC=CC=C3)=O	Cc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1	16	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
C1(N2C(=CC(=C2C)C=O)C)=C(C3CCCCC(S1)=3)C#N	Cc1n(c2sc3CCCCc3c2C#N)c(C)c(C=O)c1	10	[0, 1, 2, 3, 4, 5, 10, 11, 16, 17]
C1(B(O)O)=CC(=CC(=C1)C)C	Cc1cc(C)cc(B(O)O)c1	6	[0, 4, 5, 6, 7, 8]
S1\C(C(C)=NN=C1N)=N/O	Cc1nnc(N)s/c1=N\O	6	[0, 1, 2, 4, 5, 6]
C(=N)(N/N=C/C1=CC=NC=C1)N	NC(=N)N/N=C/c1ccncc1	6	[5, 6, 7, 8, 9, 10]
N1N(C2C=C(O)C=CC(C=1)=2)C	Cn1ncc2ccc(O)cc12	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
P(=CC(NC(=O)C1=CC=CC=C1)=O)(C2C=CC=CC=2)(C3=CC=CC=C3)C4C=CC=CC=4	O=C(NC(=O)c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	24	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C1(=C(NN=N1)C=O)C2=CC=CC=C2	O=Cc1[nH]nnc1c1ccccc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1=NNC(=N1)C2C=CC(=CC=2)F	Fc1ccc(c2[nH]nnn2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(=C(\C(=C/N)C=NC1=O)C)C#N	CC\1=C(C#N)C(=O)N=CC1=C/N	0	[]
C1(N=NNC=1C=O)[Si](C)(C)C	C[Si](C)(C)c1nn[nH]c1C=O	5	[0, 1, 2, 3, 4]
C1(N=C2N=CC(=CN(N=1)2)C=O)C(NC(C)C)=O	O=Cc1cnc2n(c1)nc(C(=O)NC(C)C)n2	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=NC2C=CC=CC(O1)=2)\C(=C/N3CCOCC3)C=O	O=CC(=C/N1CCOCC1)/c1nc2ccccc2o1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=CC(C)=NN1)/N=N/C2C3C(=CC=CC=3)C=CC=2O	Cc1n[nH]c(/N=N/c2c(O)ccc3ccccc23)c1	15	[0, 1, 2, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N12C(N3N=C(C)C=C(N4C1=CC(C)=N4)3)=C(C=O)C(=N2)C	Cc1cc2n(n1)c1cc(C)nn1c1c(C=O)c(C)nn21	15	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 13, 14, 17, 18]
C12=C(ON=C1C=CC(=C2)C=O)C3C=CC=CC=3	O=Cc1ccc2noc(c3ccccc3)c2c1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
N12C(=CC(=C1C=O)C3=CC=CC=C3)C=C(C(=C2)C)C4C=CC=CC=4	Cc1cn2c(cc1c1ccccc1)cc(c1ccccc1)c2C=O	21	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
C(C1=C(Br)C=CC=C1)(OC2=CC=C(C=O)C=C2)=O	Brc1ccccc1C(=O)Oc1ccc(C=O)cc1	12	[1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 15, 16]
C(C1=C2C(C=CC=C2)=CC=C1)(OC3=CC=C(C=O)C=C3)=O	O=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 18, 19]
C(C1=C2C(C=CC=C2)=CC=C1)(OC3=C(C=O)C=CC=C3)=O	O=Cc1c(OC(=O)c2c3c(cccc3)ccc2)cccc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 16, 17, 18, 19]
N1C(=CC=NC=1C)N	Cc1nccc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1NC(OCC)=CC=1C	CCOc1[nH]nc(C)c1	5	[0, 1, 2, 6, 7]
C(C(C)(C)C)(=N)N	CC(C)(C)C(=N)N	0	[]
C1(NC2=NC(C)=CC=C2)=NCC(S1)CI	Cc1cccc(NC2=NCC(CI)S2)n1	6	[2, 3, 4, 6, 7, 8]
C1(=NCC(S1)CI)NC2C=C3OCCOC(=CC=2)3	ICC1SC(Nc2ccc3OCCOc3c2)=NC1	6	[8, 9, 10, 15, 16, 17]
[C+]1(SC(CBr)CN1)N(CC2C=CC=CC=2)CC3=CC=CC=C3	BrCC1CN[CH+](N(Cc2ccccc2)Cc2ccccc2)S1	12	[9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
[N+](C1C(C2OC(C=O)=CC=2)=CC=C(C=1)OC)([O-])=O	COc1ccc(c2oc(C=O)cc2)c([N+](=O)[O-])c1	11	[1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(=C(NC(N=C1)=O)N)C(=O)OCC	CCOC(=O)c1cnc(=O)[nH]c1N	6	[0, 1, 2, 3, 4, 5]
N1(C(C(=O)C2=C1C=CC=C2)=O)CC(Br)CBr	BrCC(Br)CN1C(=O)C(=O)c2ccccc12	6	[4, 5, 6, 7, 8, 9]
C12C(C3=C(C=CC=C3)C(C=1C=CC(=C2)C=O)=O)=O	O=Cc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C1(=C(C(C)=NN1C2=CC=CC=C2)/N=N/C3C4=C(N=CC=C4)C=CC=3)O	Cc1nn(c2ccccc2)c(O)c1/N=N/c1cccc2ncccc12	21	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
C1(=C(C(C)=NN1C2C=CC=CC=2)/N=N/C3=CC4C=CC=NC(C=C3)=4)O	Cc1nn(c2ccccc2)c(O)c1/N=N/c1cc2cccnc2cc1	21	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
C(C1C2=C(C=CC=C2)C=CC=1)(OC3=CC(OCC)=C(C=C3)C=O)=O	CCOc1cc(OC(=O)c2cccc3ccccc23)ccc1C=O	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 18, 19, 20]
C1(N=C2N(C=CC=C2C)C(C=1C=O)=O)N3CCC(C)CC3	O=Cc1c(=O)n2cccc(C)c2nc1N1CCC(C)CC1	10	[0, 1, 2, 3, 4, 5, 6, 7, 9, 10]
C1([N+]([O-])=O)=C(C=C(C(=C1)C=O)N2CCOCC2)N3CCOCC3	[O-][N+](=O)c1cc(C=O)c(N2CCOCC2)cc1N1CCOCC1	6	[0, 4, 5, 6, 7, 8]
C1(=NCC(S1)CBr)N(CC2=C(Cl)C=CC=C2)CC3C=NC=CC=3	Clc1ccccc1CN(C1=NCC(CBr)S1)Cc1cccnc1	12	[9, 10, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
C1(=NCC(S1)CI)N(CC2OC=CC=2)CC3C=CC=CC=3	ICC1SC(N(Cc2occc2)Cc2ccccc2)=NC1	11	[9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
C1(=C(C2CCCCC(S1)=2)C(=O)N)NC(C3CC3)=O	NC(=O)c1c(NC(=O)C2CC2)sc2CCCCc12	5	[0, 1, 2, 7, 8]
N1(C(SC(=C1Cl)C=O)=O)C2C=C(C)C=CC=2	Cc1cccc(n2c(=O)sc(C=O)c2Cl)c1	11	[0, 1, 2, 3, 4, 9, 10, 11, 13, 14, 15]
N1(C(SC(\C1=O)=C/C2C=CC(C=O)=CC=2)=S)CC(=O)O	OC(=O)CN1C(=S)SC(=C/c2ccc(C=O)cc2)/C1=O	6	[7, 8, 9, 10, 13, 14]
N1(C(CC(=N1)C(F)(F)F)(C2=CN=CC=C2)O)C=O	OC1(c2cccnc2)CC(C(F)(F)F)=NN1C=O	6	[9, 10, 11, 12, 13, 14]
C12C(=C(C=O)OC1=CC=C([N+]([O-])=O)C=2)O	[O-][N+](=O)c1ccc2oc(C=O)c(O)c2c1	9	[0, 1, 2, 5, 6, 7, 8, 9, 13]
C1(=C(C2=CC=C([N+]([O-])=O)C=C(O1)2)O)C=O	[O-][N+](=O)c1ccc2c(O)c(C=O)oc2c1	9	[0, 1, 2, 3, 4, 5, 9, 10, 11]
N1C(C(=O)O)=CC=C(C=1)CC	CCc1ccc(C(=O)O)nc1	6	[0, 1, 5, 6, 7, 8]
C1(=C(C(O)=C(C=C1O)OC)CC=C)C=O	COc1cc(O)c(C=O)c(CC=C)c1O	6	[0, 1, 2, 4, 5, 6]
C1(=C(NC2C1=CC=C(Br)C=2)Cl)C=O	Clc1[nH]c2cc(Br)ccc2c1C=O	9	[0, 1, 2, 3, 4, 5, 6, 7, 9]
C(C1=C(CC(=O)OC)C=CC=C1)(=O)O	COC(=O)Cc1ccccc1C(=O)O	6	[1, 2, 8, 9, 10, 11]
C1(C(=O)OC)C(=CC=C(C=1)C)N	COC(=O)c1cc(C)ccc1N	6	[0, 5, 6, 7, 8, 9]
C1(C2C(N)=CC=CC=2)C(=CC(=CC=1)C)C	Cc1ccc(c2c(N)cccc2)c(C)c1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C(N=C1CCCCCC1)(=O)NN	NNC(=O)N=C1CCCCCC1	0	[]
C1(C2=C(C=CC=C2)C=CC(C#N)1)C(=O)OCC	CCOC(=O)C1C(C#N)C=Cc2ccccc12	6	[1, 2, 3, 4, 5, 6]
[N+](C1C=C(C(C#N)O)C=CC=1)([O-])=O	[O-][N+](=O)c1cccc(C(O)C#N)c1	6	[1, 2, 3, 8, 9, 10]
C1(=NCC(N1)(C)C)C2C=CC=CC=2	CC1(C)CN=C(c2ccccc2)N1	6	[7, 8, 9, 10, 11, 12]
N1C=C(CCCCCC(=O)O)C2=C1C=CC=C2	OC(=O)CCCCCc1c[nH]c2ccccc12	9	[0, 1, 2, 11, 12, 13, 14, 15, 16]
[N+](C1C(C2C(OC)=CC=CC=2)=CC=CC=1)([O-])=O	COc1ccccc1c1c([N+](=O)[O-])cccc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C2C(N)=CC=CC=2)C(SC)=CC=CC=1	CSc1ccccc1c1c(N)cccc1	12	[0, 1, 2, 4, 5, 6, 7, 8, 11, 12, 13, 14]
[N+](C1C(C2C(O)=CC=CC=2)=CC=CC=1)([O-])=O	[O-][N+](=O)c1ccccc1c1c(O)cccc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
C(OC1C(C2C(N)=CC=CC=2)=CC=CC=1)([2H])([2H])[2H]	Nc1ccccc1c1c(OC)cccc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
[N+](C1C=C(NN)C(=CC=1)Cl)([O-])=O	NNc1cc([N+](=O)[O-])ccc1Cl	6	[1, 2, 3, 6, 7, 8]
C1(NC2C=CC=CC(C=1)=2)C(=O)OC	COC(=O)c1[nH]c2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=NCCN1)SCC2C=CC=CC=2	C1CN=C(SCc2ccccc2)N1	6	[7, 8, 9, 10, 11, 12]
C(NC1=C(Cl)C=CC=C1)(=S)C2C=CC=CC=2	Clc1ccccc1NC(=S)c1ccccc1	12	[2, 3, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
[N+]1(C=C(O)C=CC=1)C2C=CC=CC=2	Oc1c[n+](c2ccccc2)ccc1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(N(C=CN=1)C)I	Cn1ccnc1I	5	[0, 1, 2, 3, 4]
O1C2=C(C=CC=C2C)CN(C1)C	CN1COc2c(C)cccc2C1	6	[1, 2, 3, 4, 5, 6]
N(=C/C1C=CC(=CC=1)OC)\O	COc1ccc(/C=N\O)cc1	6	[2, 3, 4, 5, 6, 7]
C1(\C(=N/O)C)=C(Br)C=CC=C1	CC(=N/O)/c1ccccc1Br	6	[0, 5, 7, 8, 9, 10]
N1(C(C2C=CC=CC(C=C1)=2)C#N)C(C=C)=O	C=CC(=O)N1C(C#N)c2ccccc2C=C1	6	[2, 3, 4, 5, 6, 7]
C(NN=C(C)C)(=O)C1C=CC=CC=1	CC(=NNC(=O)c1ccccc1)C	6	[7, 8, 9, 10, 11, 12]
[N+](C1=C(C(C)=CC=C1)O)([O-])=O	Cc1cccc([N+](=O)[O-])c1O	6	[1, 2, 3, 5, 6, 7]
[N+](C1=C([O-])C(C)=CC=C1)([O-])=O	Cc1cccc([N+](=O)[O-])c1[O-]	6	[1, 2, 4, 6, 7, 8]
[N+]1(=CN(C)C=C1)CCCI	Cn1cc[n+](CCCI)c1	5	[0, 1, 2, 4, 5]
C1(C2C(OC)=CC=CC=2)C(N)=CC=CC=1	COc1ccccc1c1c(N)cccc1	12	[0, 1, 2, 5, 6, 7, 8, 9, 11, 12, 13, 14]
N1=C(C(=C(C)C(=C1Cl)Cl)Cl)Cl	Cc1c(Cl)c(Cl)nc(Cl)c1Cl	6	[0, 1, 2, 3, 5, 6]
N1C(=C(C(C2C=CC=CC=2)=C(C=1Cl)Cl)Cl)Cl	Clc1nc(Cl)c(Cl)c(c2ccccc2)c1Cl	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1(C(=CC=C1C2=CC=CC=C2)C3=CC=CC=C3)N	Nn1c(c2ccccc2)ccc1c1ccccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(=CC(=C(O)C=C1C)C)CN2CCCCC2	Cc1cc(CN2CCCCC2)c(C)cc1O	6	[0, 1, 2, 3, 5, 6]
C1(=C(C=C(N1)C=O)C=O)CC(=O)OCC	CCOC(=O)Cc1[nH]c(C=O)cc1C=O	5	[0, 1, 2, 3, 4]
C(NC1=C(C=O)C=CC=C1)(=O)C2=CC=CC=C2	O=Cc1c(NC(=O)c2ccccc2)cccc1	12	[2, 3, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1(C(=C(C)C=C(C=1C)C)C)O	Cc1cc(C)c(C)c(O)c1C	6	[0, 1, 2, 4, 5, 6]
N1([C@H](C(C)(C)SC1)C(=O)O)C=O	CC1(C)SCN(C=O)[C@H]1C(=O)O	0	[]
C1([S+]([O-])CCNC=1)C(=O)OC	COC(=O)C1=CNCC[S+]1[O-]	0	[]
[C@@]1([Si](C)(C)C)(C(O)CCCC1)O	OC1[C@@](O)([Si](C)(C)C)CCCC1	0	[]
C1(C(=O)CCCC)C=CC(C2=CC=C(OC)C=C2)=CC=1	CCCCC(=O)c1ccc(c2ccc(OC)cc2)cc1	12	[0, 7, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19]
C1(SC2C=C(S)C=CC(N1)=2)=S	Sc1ccc2[nH]c(=S)sc2c1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(SC2C(S)=CC=CC(N1)=2)=S	Sc1cccc2[nH]c(=S)sc12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
N1(C(CCC1=O)=O)C2=CC=C(C=C2)Br	Brc1ccc(N2C(=O)CCC2=O)cc1	6	[7, 8, 9, 10, 11, 12]
[P+](CC(OC(C)(C)C)=O)(C1=CC=CC=C1)(C2=CC=CC=C2)C3C=CC=CC=3	CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	18	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
[CH-]([P+](C1C=CC=CC=1)(C2C=CC=CC=2)C3=CC=CC=C3)[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6	[CH-]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	36	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39]
P(=C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)(C4C=CC=CC=4)(C5=CC=CC=C5)C6=CC=CC=C6	c1ccc([P+](C=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	36	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38]
C(C(O[C@@H]1[C@H](CC[C@H](C1)C)C(C)C)=O)(C(C2C=CC=CC=2)O)=C	CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(=C)C(O)c1ccccc1	6	[18, 19, 20, 21, 22, 23]
C(C(O[C@@H]1[C@H](CC[C@H](C1)C)C(C)C)=O)(C(C2C=CC(=CC=2)C)O)=C	CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(=C)C(O)c1ccc(C)cc1	6	[18, 19, 20, 21, 22, 23]
C(C(O[C@@H]1[C@H](CC[C@H](C1)C)C(C)C)=O)(C(C2C=CC(=CC=2)CC)O)=C	CCc1ccc(C(O)C(=C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	6	[18, 19, 20, 21, 22, 23]
C1(=C(ON=C1C)N)C#N	Cc1noc(N)c1C#N	5	[0, 1, 2, 3, 4]
C1(=C(C=NN1C)C#N)N	Cn1ncc(C#N)c1N	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1)C=O)N)[N+]([O-])=O	Nc1sc(C=O)cc1[N+](=O)[O-]	5	[0, 1, 2, 3, 4]
C1([N+]([O-])=O)=C(SC=C1)Br	[O-][N+](=O)c1ccsc1Br	5	[0, 4, 5, 6, 7]
C1(N=[N+]=[N-])(CC(C(=O)OC)C1)C2=CC=CC=C2	COC(=O)C1CC(N=[N+]=[N-])(c2ccccc2)C1	6	[11, 12, 13, 14, 15, 16]
S(NC(=O)C(Br)CC)(C1C=CC(=CC=1)Cl)(=O)=O	CCC(Br)C(=O)NS(=O)(=O)c1ccc(Cl)cc1	6	[8, 9, 10, 11, 12, 13]
N1(C(=NN=C1C)C)NC(=O)C	CC(=O)Nn1c(C)nnc1C	5	[0, 1, 2, 3, 4]
S(C(O)(CO)CO)([O-])(=O)=O	[O-]S(=O)(=O)C(O)(CO)CO	0	[]
C(N[C@H]1[C@@H](CSC1)O)(=O)N	NC(=O)N[C@H]1CSC[C@@H]1O	0	[]
C(C(C(CO)(C)C)O)(=O)NN	CC(C)(CO)C(O)C(=O)NN	0	[]
C(=S)(NCCN(C)C)N	CN(C)CCNC(=S)N	0	[]
C1(NC(C2C=CC=CC=2)=NC=1SCCC)[P+](C3=CC=CC=C3)(C4C=CC=CC=4)C5=CC=CC=C5	CCCSc1nc(c2ccccc2)[nH]c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	29	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33]
C1(C(=NON=1)OCCN)N	NCCOc1nonc1N	5	[0, 1, 2, 3, 4]
C1(=NC=CN1)C2=CC=CC=C2	[nH]1ccnc1c1ccccc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1(C(SC(=C1Cl)C=O)=O)C2=CC=CC=C2	Clc1n(c2ccccc2)c(=O)sc1C=O	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
N1=C(NC2=CC=CC=C2)CCC1	C1CN=C(Nc2ccccc2)C1	6	[3, 4, 5, 6, 7, 8]
C1(C(=C(C(C(=O)C)=C(C=1F)F)F)F)N=[N+]=[N-]	CC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F	6	[0, 1, 2, 3, 7, 8]
C(C1C=CC(=CC=1)OCC)(=O)O	CCOc1ccc(C(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
C1(C(=CC(=CC=1)O)O)C(=O)OC	COC(=O)c1ccc(O)cc1O	6	[0, 1, 2, 3, 4, 5]
C1(=C2C(C=CC=C2)=CC=C1O)C=O	Oc1ccc2ccccc2c1C=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(C1N=CC=CC=1)(=O)NN	NNC(=O)c1ncccc1	6	[1, 2, 3, 4, 5, 6]
N(=C1CCCC1)O	ON=C1CCCC1	0	[]
N1=C2C(C=CC=C2)=CC(=C1)N	Nc1cnc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
B1(NC2=CC=CC=C(N1)2)C3=CC=C(C=C3)C	Cc1ccc(B2Nc3ccccc3N2)cc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
N1=C(C=CC2=C1C=CC=C2)Cl	Clc1nc2ccccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(N)=CC=C(C=1)Cl	Nc1ccc(Cl)cn1	6	[0, 1, 3, 4, 5, 6]
N1C(N)=CC=C(C=1)Br	Nc1ccc(Br)cn1	6	[0, 1, 3, 4, 5, 6]
[N+](C1C=C(C=O)C(=CC=1)O)([O-])=O	[O-][N+](=O)c1ccc(O)c(C=O)c1	6	[1, 2, 3, 6, 7, 8]
C(NC1=CC=C(C=C1)C)(=O)C	CC(=O)Nc1ccc(C)cc1	6	[2, 3, 4, 5, 6, 7]
C1([N+]([O-])=O)OC(/C=N/NC(=S)N)=CC=1	NC(=S)N/N=C/c1oc([N+](=O)[O-])cc1	5	[0, 4, 5, 12, 13]
N1C(CC2=C1C=CC=C2)=O	O=C1Cc2ccccc2N1	6	[3, 4, 5, 6, 7, 8]
N(=N/C1=C(O)C=CC=C1)/C2=C(C=C(C=C2)N)N	Nc1ccc(/N=N/c2ccccc2O)c(N)c1	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(N=CC=CN=1)N	Nc1ncccn1	6	[0, 1, 2, 3, 4, 5]
C1(\C=C\C(=C/C(=O)O)C)OC=CC=1	CC(=C/C(=O)O)/C=C/c1occc1	5	[0, 9, 10, 11, 12]
C1(C(=O)O)NCSC1	OC(=O)C1CSCN1	0	[]
C12C(=C(C(=O)OCC)NC=1CCC(=C2Cl)C=O)C	CCOC(=O)c1[nH]c2CCC(C=O)=C(Cl)c2c1C	5	[0, 1, 2, 8, 9]
C1(/N(CC#N)CCC1)=N/C#N	N#CCN1/C(=N/C#N)CCC1	0	[]
N12C(=C(C=O)C(=C1C=O)C)C=CC=C2	Cc1c(C=O)n2ccccc2c1C=O	9	[0, 1, 2, 5, 6, 10, 11, 12, 13]
C1(C(=CC(C=O)=CC=1Cl)Cl)O	Oc1c(Cl)cc(C=O)cc1Cl	6	[0, 1, 2, 3, 6, 7]
N1(C=C(C=O)C2=C1C=CC=C2)C(C)C	CC(C)n1cc(C=O)c2ccccc12	9	[0, 1, 2, 5, 6, 7, 8, 9, 10]
C1(OC(C=O)=CC=1)N2CCCCCC2	O=Cc1oc(N2CCCCCC2)cc1	5	[0, 1, 2, 5, 6]
C1(SC(N)=NC=1C2=CC=C(Cl)C=C2)\N=N/C3C=CC=CC=3	Nc1sc(/N=N\c2ccccc2)c(c2ccc(Cl)cc2)n1	17	[0, 1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 15, 16, 17, 18, 19, 20]
C1(=C(N=C(S1)N)C2SC=CC=2)\N=N/C3C=CC=CC=3	Nc1sc(/N=N\c2ccccc2)c(c2sccc2)n1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1(=C(N=C(S1)N)C2SC=CC=2)\N=N/C3=CC=C([N+]([O-])=O)C=C3	Nc1sc(/N=N\c2ccc([N+](=O)[O-])cc2)c(c2sccc2)n1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 20, 21]
C1(=C(N=C(S1)N)C2OC=CC=2)\N=N/C3C=CC([N+]([O-])=O)=CC=3	Nc1sc(/N=N\c2ccc([N+](=O)[O-])cc2)c(c2occc2)n1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 20, 21]
C1(C(=NNC=1N)C2SC=CC=2)/N=N/C3=CC=CC=C3	Nc1[nH]nc(c2sccc2)c1/N=N/c1ccccc1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1(C(=NNC=1N)C2SC=CC=2)/N=N/C3C(Cl)=CC=CC=3	Nc1[nH]nc(c2sccc2)c1/N=N/c1ccccc1Cl	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 16, 17, 18, 19]
C1(C(=NNC=1N)C2OC=CC=2)/N=N/C3C=CC=CC=3	Nc1[nH]nc(c2occc2)c1/N=N/c1ccccc1	16	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1(=C(N(C2=CC=CC=C2)N=C1C3OC=CC=3)N)/N=N/C4C=CC(=CC=4)Cl	Nc1n(c2ccccc2)nc(c2occc2)c1/N=N/c1ccc(Cl)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24]
C1C(=NOC=1N)C2C=CC=CC=2	Nc1onc(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C(#CC1=CC=CC=C1)C2=C(C(=O)NN)C=CC=C2	NNC(=O)c1ccccc1C#Cc1ccccc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17]
N1C(=NSC=1NCC=C)N	Nc1nsc(NCC=C)n1	5	[0, 1, 2, 3, 4]
N1(C(C=CC(=C1)Cl)=O)CC#N	Clc1ccc(=O)n(CC#N)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=NN1C2=CC=C(S(=O)(=O)N)C=C2)C(=O)NN)N	NNC(=O)c1nnn(c2ccc(S(=O)(=O)N)cc2)c1N	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 13, 14]
N1(C(NC(C)=CC1=O)=S)N	Cc1[nH]c(=S)n(N)c(=O)c1	6	[0, 1, 2, 3, 5, 6]
C1(OC(C=O)=CC=1)B(O)O	OB(O)c1oc(C=O)cc1	5	[0, 1, 2, 5, 6]
C1(B(O)O)=C(C=CS1)Br	OB(O)c1sccc1Br	5	[0, 4, 5, 6, 7]
C1(B(O)O)C2=NC=CC=C2C=CC=1	OB(O)c1cccc2cccnc12	10	[0, 4, 5, 6, 7, 8, 9, 10, 11, 12]
S1C(B(O)O)=CC=C1B(O)O	OB(O)c1sc(B(O)O)cc1	5	[0, 1, 5, 6, 7]
C(P([O-])(=O)O)(P(=O)(O)O)C[P+](C1=CC=CC=C1)(C2C=CC=CC=2)C3C=CC=CC=3	[O-]P(=O)(O)C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(O)O	18	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
C12B(NN=CC=1C=C(S2)Br)O	OB1NN=Cc2cc(Br)sc12	5	[0, 5, 6, 7, 8]
C1(C2=C(SC=C2)B(NN=1)O)[N+]([O-])=O	[O-][N+](=O)C1=NNB(O)c2sccc12	5	[1, 2, 3, 4, 5]
C1(C2=C(C=CS2)B(NN=1)O)[N+]([O-])=O	[O-][N+](=O)C1=NNB(O)c2ccsc12	5	[1, 2, 3, 4, 5]
C1(C(=O)O)=CN=C(Br)C=C1	OC(=O)c1ccc(Br)nc1	6	[0, 4, 5, 6, 8, 9]
C12B(N(N=CC=1C(Br)=C(S2)Br)C)O	CN1N=Cc2c(Br)c(Br)sc2B1O	5	[0, 5, 6, 8, 9]
C12=C(C(Br)=C(S1)Br)C(C)=NNB2O	CC1=NNB(O)c2sc(Br)c(Br)c12	5	[0, 1, 2, 4, 5]
C12C(=C(Br)SC=1Br)C=NN(B2O)C	CN1N=Cc2c(Br)sc(Br)c2B1O	5	[0, 1, 2, 4, 5]
C12B(N(N=CC=1C=C(S2)Br)C)O	CN1N=Cc2cc(Br)sc2B1O	5	[0, 5, 6, 7, 8]
C12B(N(N=CC=1SC(=C2)Br)C)O	CN1N=Cc2sc(Br)cc2B1O	5	[0, 5, 6, 7, 8]
C12B(N(N=CC=1C(Br)=CS2)C)O	CN1N=Cc2c(Br)csc2B1O	5	[0, 5, 6, 8, 9]
B1(C2=C(C=CS2)C(=NN1C)Br)O	CN1N=C(Br)c2ccsc2B1O	5	[1, 2, 3, 4, 5]
C12B(N(N=C(C=1SC=C2)Br)C)O	CN1N=C(Br)c2sccc2B1O	5	[0, 5, 6, 7, 8]
C1(C2=C(C=CS2)B(NN=1)C)[N+]([O-])=O	CB1NN=C([N+](=O)[O-])c2sccc12	5	[1, 2, 3, 4, 5]
C12=C(C([N+]([O-])=O)=CS1)C=NN(B2O)C	CN1N=Cc2c(scc2[N+](=O)[O-])B1O	5	[0, 1, 2, 6, 7]
C12C([N+]([O-])=O)=CSC=1C=NN(B2O)C	CN1N=Cc2scc([N+](=O)[O-])c2B1O	5	[0, 1, 5, 6, 7]
C12B(N(N=CC=1C(Br)=C(S2)C)C)O	CN1N=Cc2c(Br)c(C)sc2B1O	5	[0, 5, 6, 8, 9]
C1(=C(SC=C1Br)C=O)C2OCCO2	Brc1csc(C=O)c1C1OCCO1	5	[0, 1, 2, 3, 4]
N1NB(C2C=CC=CC(C=1Br)=2)C	CB1NN=C(Br)c2ccccc12	6	[3, 4, 5, 6, 7, 8]
N1(B(C2C=CC=CC(C(=N1)Br)=2)O)C	CN1N=C(Br)c2ccccc2B1O	6	[2, 3, 4, 5, 6, 7]
C12C(=C(C)SC=1C)C[S+](C2)[O-]	Cc1sc(C)c2C[S+]([O-])Cc12	5	[0, 1, 2, 4, 5]
C1(C(C2=C(SC=C2)C=O)=CSC=1)[N+]([O-])=O	[O-][N+](=O)c1cscc1c1ccsc1C=O	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
C1(=C(C2C(=CSC=2)C=O)C=CS1)[N+]([O-])=O	[O-][N+](=O)c1sccc1c1c(C=O)csc1	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
C1(=C(C2=C(SC=C2)C=O)C=CS1)[N+]([O-])=O	[O-][N+](=O)c1sccc1c1ccsc1C=O	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
C1(C(C2C(=CSC=2)C=O)=CSC=1)[N+]([O-])=O	[O-][N+](=O)c1cscc1c1cscc1C=O	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
S1C(=CC=C1C2N=CN=CC=2)C(=O)O	OC(=O)c1sc(c2ccncn2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
B1(NC2SC=CC(C(N1)=O)=2)C3C=CSC=3	O=C1c2ccsc2NB(c2cscc2)N1	10	[2, 3, 4, 5, 6, 10, 11, 12, 13, 14]
C1(NC(=NC2=C1C=CC=C2)CCl)=O	ClCc1[nH]c(=O)c2ccccc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(B(C2C=C(C)SC(C=N1)=2)O)S(=O)(=O)CCC	CCCS(=O)(=O)N1N=Cc2sc(C)cc2B1O	5	[2, 3, 4, 6, 7]
C12B(NN=CC=1SC=C2)CCCC	CCCCB1NN=Cc2sccc12	5	[0, 5, 6, 7, 8]
C1(C(C(=O)O)N=[N+]=[N-])=CSC2=C1C=CC=C2	OC(=O)C(N=[N+]=[N-])c1csc2ccccc12	9	[0, 8, 9, 10, 11, 12, 13, 14, 15]
C1(C2=C(SC=C2)C=O)C(=CSC=1)C=O	O=Cc1sccc1c1c(C=O)csc1	10	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11]
C1(C2=C(SC=C2)C=O)=C(SC=C1)C=O	O=Cc1sccc1c1ccsc1C=O	10	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11]
C1(C2C(=CSC=2)C=O)C(=CSC=1)C=O	O=Cc1cscc1c1cscc1C=O	10	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11]
B1(C2C=CSC=2)OC3C=CC=CC(O1)=3	c1scc(B2Oc3ccccc3O2)c1	11	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(C(C(=O)OC)C(=O)OC)SC(C=O)=CC=1	COC(=O)C(C(=O)OC)c1sc(C=O)cc1	5	[0, 10, 11, 14, 15]
[N+](C1=C(C2=C(OC=C2)C=O)C=CC=C1)([O-])=O	[O-][N+](=O)c1ccccc1c1ccoc1C=O	11	[1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
C1(C(C2C(C=O)=CC=CC=2)=CSC=1)[N+]([O-])=O	[O-][N+](=O)c1cscc1c1ccccc1C=O	11	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12]
[N+](C1C(C2=C(SC=C2)C=O)=CC=CC=1)([O-])=O	[O-][N+](=O)c1ccccc1c1ccsc1C=O	11	[1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
C1(C2=C([N+]([O-])=O)C=CC=C2)=C(C=CS1)C=O	[O-][N+](=O)c1c(c2sccc2C=O)cccc1	11	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=C(SC=C1)C=O)C2=CC=CC=C2	O=Cc1sccc1c1ccccc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C1(C2=C(N=[N+]=[N-])C=CS2)=C(C3OCCO3)SC=C1	[N-]=[N+]=Nc1ccsc1c1ccsc1C1OCCO1	10	[0, 1, 2, 6, 7, 8, 9, 15, 16, 17]
C12C3=C(SC(=C3)C=O)C=CC(SC(=C1)C=O)=2	O=Cc1sc2ccc3sc(C=O)cc3c2c1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C12C3SC(C=O)=CC=3C=CC(SC(=C1)C=O)=2	O=Cc1sc2ccc3c(sc(C=O)c3)c2c1	12	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C2C(=CSC=2C=O)C(=O)O)C(=CSC=1C=O)C(=O)O	O=Cc1scc(C(=O)O)c1c1c(C=O)scc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14]
B1(NC2C(=CC=CC=2)C3C1=CC=CC=3)O	OB1Nc2ccccc2c2c1cccc2	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C2C(=CSC=2C)C=O)C(=CSC=1C)C=O	O=Cc1csc(C)c1c1c(C)scc1C=O	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(C2=C(SC=C2C)C=O)=C(SC=C1C)C=O	O=Cc1scc(C)c1c1c(C)csc1C=O	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(C2C(=C(C=O)SC=2)C)C(=C(C=O)SC=1)C	O=Cc1scc(c2csc(C=O)c2C)c1C	10	[0, 1, 2, 3, 6, 7, 9, 10, 13, 14]
C12=C(C(=O)NB(N1)C3=CC=CC=C3)C(C)=CS2	Cc1csc2NB(c3ccccc3)NC(=O)c12	11	[0, 1, 7, 8, 9, 10, 11, 12, 13, 15, 16]
[N+](C1=C(C2C(C=O)=CC=CC=2)C=CC=C1)([O-])=O	[O-][N+](=O)c1ccccc1c1c(C=O)cccc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14]
C1(CC2=CC=C(C=C2)I)C=CC(I)=CC=1	Ic1ccc(Cc2ccc(I)cc2)cc1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 14]
C1(C(C=C(OC=1)C=O)=O)OCC2C=CC=CC=2	O=Cc1occ(OCc2ccccc2)c(=O)c1	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16]
N1(B(C2C=CC=CC(C=N1)=2)O)C3=CC=CC=C3	OB1N(c2ccccc2)N=Cc2ccccc12	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
B1(NC(C2C=CC=CC(N1)=2)=S)C3=CC=CC=C3	S=C1NB(c2ccccc2)Nc2ccccc12	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
B1(C2=C(C=CS2)C3=C(N1)SC=C3)C4=CC=CC=C4	N1B(c2ccccc2)c2sccc2c2c1scc2	16	[1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C12=C(SC(=C1)C=O)C=CC3=C(C2)C=CC=C3	O=Cc1sc2C=Cc3ccccc3Cc2c1	11	[0, 1, 2, 3, 4, 9, 10, 12, 13, 14, 15]
C12=C(SC(=C1)C=O)CCC3C(C2)=CC=CC=3	O=Cc1sc2CCc3ccccc3Cc2c1	11	[0, 1, 2, 3, 4, 9, 10, 12, 13, 14, 15]
C12(C3C(C)(C)C3CCC(OB(O1)C4C=CSC=4)2)C	CC1(C)C2CCC3OB(c4cscc4)OC3(C)C12	5	[12, 13, 14, 15, 16]
B1(C(=CC2=C(N1)SC=C2)C3SC=CC=3)C4C=CC=CC=4	N1B(c2ccccc2)C(c2sccc2)=Cc2c1scc2	16	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
B1(C2C(CCC3C1=CC=CC=3)=CC=CC=2)OCCN	NCCOB1c2ccccc2CCc2ccccc12	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1([N+]([O-])=O)SC=C(C=1)C=O	[O-][N+](=O)c1scc(C=O)c1	5	[0, 4, 5, 6, 7]
C1([N+]([O-])=O)C=C(C=O)SC=1	[O-][N+](=O)c1csc(C=O)c1	5	[0, 4, 5, 8, 9]
C1(=C(C(=O)O)SC=C1)[N+]([O-])=O	[O-][N+](=O)c1ccsc1C(=O)O	5	[0, 1, 5, 6, 7]
N#CC1N=CC=CN=1	N#Cc1ncccn1	6	[2, 3, 4, 5, 6, 7]
[N+](=[N-])=NC1=C(OC=C1)C=O	[N-]=[N+]=Nc1ccoc1C=O	5	[3, 4, 5, 6, 7]
[N+](=[N-])=NC1=C(SC=C1)C=O	[N-]=[N+]=Nc1ccsc1C=O	5	[3, 4, 5, 6, 7]
C1(=C(N=[N+]=[N-])C=CS1)C(=O)O	OC(=O)c1sccc1N=[N+]=[N-]	5	[0, 1, 5, 6, 7]
C1(S(=O)(=O)N)SC(Br)=C(C=1)C(=O)O	NS(=O)(=O)c1sc(Br)c(C(=O)O)c1	5	[0, 5, 6, 8, 9]
C1(C=C(Cl)SC=1)C(=O)N	NC(=O)c1csc(Cl)c1	5	[0, 1, 2, 4, 5]
C1(S(=O)(=O)N)SC(Cl)=C(C=1)C(=O)O	NS(=O)(=O)c1sc(Cl)c(C(=O)O)c1	5	[0, 5, 6, 8, 9]
C12=C(SN=C1C=CS2)N	Nc1snc2ccsc12	8	[0, 1, 2, 3, 4, 5, 6, 7]
C12C(=NSC=1N)SC=C2	Nc1snc2sccc12	8	[0, 1, 2, 3, 4, 6, 7, 8]
##C1(C(=O)O)=C[Se]C=C1	OC(=O)C1=C[Se]C=C1	0	[]
##C1(C(=O)O)=C[Se]C=C1	FAIL	5	[]
B1(C2=C(C=CS2)C=NN1)O	OB1NN=Cc2ccsc12	5	[1, 2, 3, 4, 5]
C12B(NN=CC=1SC=C2)O	OB1NN=Cc2sccc12	5	[0, 5, 6, 7, 8]
C12B(NN=CC1=CSC=2)O	OB1NN=Cc2cscc12	5	[0, 5, 6, 7, 8]
C1(S(=O)(=O)C)SC(F)=CC=1	CS(=O)(=O)c1sc(F)cc1	5	[0, 5, 6, 8, 9]
C1(C(=CSC=1)I)C=O	Ic1cscc1C=O	5	[0, 1, 2, 3, 4]
C1(=C(C=CS1)N)C=O	Nc1ccsc1C=O	5	[0, 1, 2, 3, 4]
N1(N=C2C=CSC(=C1)2)N	Nn1nc2ccsc2c1	8	[0, 1, 2, 3, 4, 5, 6, 7]
N1C2=C(C(N)=NC=N2)N=C1S	Nc1ncnc2[nH]c(S)nc12	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
##N1C(C([Se]C)=CNC1=O)=O	C[Se]c1c[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 5, 6, 7]
C1(=C(SC=C1)N)C(=S)N	NC(=S)c1ccsc1N	5	[0, 1, 2, 3, 4]
S(C1SC=CC=1)(=O)(=O)C	CS(=O)(=O)c1sccc1	5	[1, 2, 3, 4, 5]
S(C1C=CSC=1)(=O)(=O)C	CS(=O)(=O)c1cscc1	5	[1, 2, 3, 4, 5]
##C1(C(C#N)=C[Se]C=1)C#N	N#CC1=C[Se]C=C1C#N	0	[]
##C1(C(C#N)=C[Se]C=1)C#N	FAIL	5	[]
##[Se]1C(C#N)=CC=C1C#N	N#CC1=CC=C(C#N)[Se]1	0	[]
##[Se]1C(C#N)=CC=C1C#N	FAIL	5	[]
S1C(=C(CC#N)C=C1Cl)Br	Clc1sc(Br)c(CC#N)c1	5	[0, 1, 2, 6, 7]
C1(=C(SC(=C1Br)I)I)C(=O)OC	COC(=O)c1c(Br)c(I)sc1I	5	[0, 1, 2, 3, 4]
C1(=C(C(Br)=C(S1)Br)Br)C(=O)OC	COC(=O)c1sc(Br)c(Br)c1Br	5	[0, 1, 2, 4, 5]
C1(=C(C(I)=C(S1)I)I)C(=O)OC	COC(=O)c1sc(I)c(I)c1I	5	[0, 1, 2, 4, 5]
C1(=C(C#N)SC=C1)C(=O)O	OC(=O)c1ccsc1C#N	5	[0, 1, 4, 5, 6]
C12C(NC(C=1SC=C2)=O)=O	O=C1NC(=O)c2ccsc12	5	[0, 4, 5, 6, 7]
C1(C(=CNC=1)SC#N)SC#N	N#CSc1c[nH]cc1SC#N	5	[0, 1, 2, 3, 4]
C1(C(C([O-])=O)=O)=CSC=C1	[O-]C(=O)C(=O)c1cscc1	5	[0, 6, 7, 8, 9]
C1(=C(C=CS1)Br)C(=O)CCl	ClCC(=O)c1sccc1Br	5	[0, 1, 2, 3, 4]
C1(SC(Cl)=CC=1CC(=O)O)Br	OC(=O)Cc1cc(Cl)sc1Br	5	[0, 1, 2, 4, 5]
C1(C(=C(I)SC=1)Br)C(=O)OC	COC(=O)c1csc(I)c1Br	5	[0, 1, 2, 4, 5]
[N+](/C=C/C1C(=CSC=1)Br)([O-])=O	[O-][N+](=O)/C=C/c1cscc1Br	5	[3, 4, 5, 6, 7]
C1(C(=C(C(=O)OC)SC=1)Br)[N+]([O-])=O	COC(=O)c1scc([N+](=O)[O-])c1Br	5	[0, 1, 2, 7, 8]
S1C(=CC=C1CC#N)Br	Brc1sc(CC#N)cc1	5	[0, 1, 2, 3, 4]
C1(=CC(Br)=C(O1)Br)C(=O)C	CC(=O)c1oc(Br)c(Br)c1	5	[0, 1, 2, 4, 5]
C(C1SC=CC=1)(C(Br)Br)=O	BrC(Br)C(=O)c1sccc1	5	[1, 2, 3, 4, 5]
[N+](/C=C/C1SC(Cl)=CC=1)([O-])=O	[O-][N+](=O)/C=C/c1sc(Cl)cc1	5	[3, 4, 5, 7, 8]
C1(C(=O)O)C=NC(F)=CC=1	OC(=O)c1ccc(F)nc1	6	[0, 4, 5, 6, 8, 9]
C1(C(=O)O)C(=NC=CC=1)F	OC(=O)c1cccnc1F	6	[0, 4, 5, 6, 7, 8]
C1(=C(C(I)=CS1)I)C(=O)OC	COC(=O)c1scc(I)c1I	5	[0, 1, 2, 4, 5]
C1(C(C(=O)O)=O)=COC=C1	OC(=O)C(=O)c1cocc1	5	[0, 6, 7, 8, 9]
C1(=C(SC=C1)C=O)C=O	O=Cc1sccc1C=O	5	[0, 1, 2, 3, 4]
C1(SC(C=O)=CC=1)C(=O)O	OC(=O)c1sc(C=O)cc1	5	[0, 1, 2, 5, 6]
C1(=C(SC=C1)C=O)C(=O)O	OC(=O)c1ccsc1C=O	5	[0, 1, 2, 3, 4]
C1(C(=CSC=1)C=O)C(=O)O	OC(=O)c1cscc1C=O	5	[0, 1, 2, 3, 4]
C1(=C(C(=O)O)SC=C1)C(=O)O	OC(=O)c1sccc1C(=O)O	5	[0, 1, 5, 6, 7]
C12=C(SC=C1)C=CS2	c1sc2ccsc2c1	8	[0, 1, 2, 3, 4, 5, 6, 7]
C1(SC(C)=CC=1Br)C=O	Cc1sc(C=O)c(Br)c1	5	[0, 1, 2, 4, 5]
C1(=C(SC=C1Br)C=O)C	Cc1c(Br)csc1C=O	5	[0, 1, 2, 3, 4]
##[Se]1C(=CC=C1Br)C(=O)C	CC(=O)C1=CC=C(Br)[Se]1	0	[]
##[Se]1C(=CC=C1Br)C(=O)C	FAIL	5	[]
C1(=C(C=C(S1)C)Br)C(=O)O	Cc1sc(C(=O)O)c(Br)c1	5	[0, 1, 2, 3, 4]
C1(SC(C)=C(C=1)Br)C(=O)O	Cc1sc(C(=O)O)cc1Br	5	[0, 1, 2, 4, 5]
C1(SC(OC)=C(C=1)Br)C(=O)O	COc1sc(C(=O)O)cc1Br	5	[0, 1, 2, 5, 6]
C1(=C(C=CS1)I)C(=O)C	CC(=O)c1sccc1I	5	[0, 1, 2, 3, 4]
C1(C(=O)O)=C(N=CC=C1)O	OC(=O)c1cccnc1O	6	[0, 4, 5, 6, 7, 8]
C1(C(=O)O)C=NC(O)=CC=1	OC(=O)c1ccc(O)nc1	6	[0, 4, 5, 6, 8, 9]
C1([N+]([O-])=O)OC(C(=O)C)=CC=1	CC(=O)c1oc([N+](=O)[O-])cc1	5	[0, 4, 5, 9, 10]
##C1(=C(C([N+]([O-])=O)=C([Se]1)Br)CC)[N+]([O-])=O	CCC1=C([N+](=O)[O-])[Se]C(Br)=C1[N+](=O)[O-]	0	[]
##C1(=C(C([N+]([O-])=O)=C([Se]1)Br)CC)[N+]([O-])=O	FAIL	5	[]
C([O-])(=O)CC1=COC=C1	[O-]C(=O)Cc1cocc1	5	[4, 5, 6, 7, 8]
C1(SC(Br)=CC=1)NC(=O)C	CC(=O)Nc1sc(Br)cc1	5	[0, 1, 2, 4, 5]
C1([N+]([O-])=O)=C(SC=C1)C(Br)C	CC(Br)c1sccc1[N+](=O)[O-]	5	[0, 4, 5, 6, 7]
C1(SC(Br)=C(C=1)CC)[N+]([O-])=O	CCc1cc([N+](=O)[O-])sc1Br	5	[0, 1, 2, 4, 5]
S1(C(=C(Br)C(=C1C)Br)C)(=O)=O	BrC1=C(C)S(=O)(=O)C(C)=C1Br	0	[]
S(C1C(=CC(=CC=1)N)Cl)(NN)(=O)=O	NNS(=O)(=O)c1ccc(N)cc1Cl	6	[1, 2, 3, 4, 5, 6]
C1(C(=O)O)=CN=C(N)C=C1	Nc1ccc(C(=O)O)cn1	6	[0, 4, 5, 6, 8, 9]
C1(=C(SC(=C1[N+]([O-])=O)C)[N+]([O-])=O)C	Cc1sc([N+](=O)[O-])c(C)c1[N+](=O)[O-]	5	[0, 1, 2, 3, 4]
C1([N+]([O-])=O)=C(SC=C1)/C=N/NC(=O)N	NC(=O)N/N=C/c1sccc1[N+](=O)[O-]	5	[0, 4, 5, 6, 7]
C1(C(=O)C)=COC=C1	CC(=O)c1cocc1	5	[0, 4, 5, 6, 7]
C1(=COC=C1)CC(=O)O	OC(=O)Cc1cocc1	5	[0, 1, 2, 3, 4]
C12C3C(O3)C4C(C1O2)O4	O1C2C1C1OC1C1OC21	0	[]
C(C1SC=CC=1)C(=S)O	OC(=S)Cc1sccc1	5	[1, 2, 3, 4, 5]
##C1(C(=O)C)=C[Se]C=C1	CC(=O)C1=C[Se]C=C1	0	[]
##C1(C(=O)C)=C[Se]C=C1	FAIL	5	[]
C(C1SC=CC=1)C(=O)O	OC(=O)Cc1sccc1	5	[1, 2, 3, 4, 5]
S1C=C(CC(=O)O)C=C1	OC(=O)Cc1cscc1	5	[0, 1, 2, 7, 8]
C1(SC(C)=CC=1)C(=O)O	Cc1sc(C(=O)O)cc1	5	[0, 1, 2, 4, 5]
C1(=C(SC=C1)C)C(=O)O	Cc1sccc1C(=O)O	5	[0, 1, 2, 3, 4]
C1(SC=CC=1)SCC(=O)O	OC(=O)CSc1sccc1	5	[0, 1, 2, 3, 4]
C1(C=CSC=1)SCC(=O)O	OC(=O)CSc1cscc1	5	[0, 1, 2, 3, 4]
C1(=C(SC=C1)SC)C(=O)O	CSc1sccc1C(=O)O	5	[0, 1, 2, 3, 4]
C1(C(=CSC=1)SC)C(=O)O	CSc1cscc1C(=O)O	5	[0, 1, 2, 3, 4]
C1(C(C(=O)O)O)=CSC=C1	OC(C(=O)O)c1cscc1	5	[0, 6, 7, 8, 9]
B1(C2=C(OC=C2)C=NN1C)O	CN1N=Cc2occc2B1O	5	[1, 2, 3, 4, 5]
B1(C2=C(C=CS2)C=NN1C)O	CN1N=Cc2ccsc2B1O	5	[1, 2, 3, 4, 5]
B1(C2=C(SC=C2)C=NN1C)O	CN1N=Cc2sccc2B1O	5	[1, 2, 3, 4, 5]
C12=C(C(C)=NNB1O)SC=C2	CC1=NNB(O)c2ccsc12	5	[0, 1, 8, 9, 10]
C12B(NN=CC=1C=CS2)C	CB1NN=Cc2ccsc12	5	[0, 5, 6, 7, 8]
S(NN)(C1=CC=C(C=C1)F)(=O)=O	NNS(=O)(=O)c1ccc(F)cc1	6	[3, 4, 5, 6, 7, 8]
C1(N(C=CC=1)C)C(=O)O	Cn1cccc1C(=O)O	5	[0, 1, 2, 3, 4]
C1(C(C(=O)O)N)=COC=C1	NC(C(=O)O)c1cocc1	5	[0, 6, 7, 8, 9]
C1(NC(=O)C)SC=CC=1	CC(=O)Nc1sccc1	5	[0, 5, 6, 7, 8]
C1(NC(=O)C)C=CSC=1	CC(=O)Nc1cscc1	5	[0, 5, 6, 7, 8]
C1(/C(=N/O)C)SC=CC=1	CC(=N/O)/c1sccc1	5	[0, 5, 6, 7, 8]
S1C(=CC=C1C)/C=N/O	Cc1sc(/C=N/O)cc1	5	[0, 1, 2, 3, 4]
C1(=C(C=CS1)C)NC=O	Cc1ccsc1NC=O	5	[0, 1, 2, 3, 4]
N1C(=CC=C1C=O)SC	CSc1[nH]c(C=O)cc1	5	[0, 1, 2, 3, 4]
C1(=C(SC=C1)N)C(=O)OC	COC(=O)c1ccsc1N	5	[0, 1, 2, 3, 4]
[N+](C1=C(C=CS1)CC)([O-])=O	CCc1ccsc1[N+](=O)[O-]	5	[1, 2, 3, 4, 5]
C1([N+]([O-])=O)=C(SC=C1)C(O)C	CC(O)c1sccc1[N+](=O)[O-]	5	[0, 4, 5, 6, 7]
S(C1C=C([N+]([O-])=O)C=CC=1)(NN)(=O)=O	NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	6	[1, 2, 3, 7, 8, 9]
C1(=C(SC=C1C)N)C(=O)N	Cc1csc(N)c1C(=O)N	5	[0, 1, 2, 3, 4]
N1C(C(COC)=CNC1=O)=O	COCc1c[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 6, 7, 8]
S(NN)(=O)(=O)C1C=CC=CC=1	NNS(=O)(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
##C1(C(=C[Se]C=1)SC)SC	CSC1=C[Se]C=C1SC	0	[]
##C1(C(=C[Se]C=1)SC)SC	FAIL	5	[]
N1OC2C=CC1CC2	C1CC2ONC1C=C2	0	[]
B1(N(N=CC(=C1)CC)C)O	CCC1=CB(O)N(C)N=C1	0	[]
B1(N(N=CC=C1CC)C)O	CCC1=CC=NN(C)B1O	0	[]
##C1(=C(C=C[Se]1)Br)C(=O)O	OC(=O)C1=C(Br)C=C[Se]1	0	[]
##C1(=C(C=C[Se]1)Br)C(=O)O	FAIL	5	[]
C1(=C(C(I)=CC(=C1)I)I)C(=O)Cl	ClC(=O)c1c(I)c(I)cc(I)c1	6	[0, 1, 2, 4, 5, 6]
C1(SC2SC=CC(C=1Cl)=2)C(=O)Cl	ClC(=O)c1sc2sccc2c1Cl	8	[0, 1, 2, 3, 4, 5, 6, 7]
C12SC(C#N)=CC=1C=CS2	N#Cc1sc2sccc2c1	8	[0, 1, 2, 5, 6, 7, 8, 9]
C1(SC=C(C=1)/C=C/C#N)Br	Brc1scc(/C=C/C#N)c1	5	[0, 1, 2, 3, 4]
##C(#N)[Se]C1C=CC(Br)=CC=1	Brc1ccc([Se]C#N)cc1	6	[3, 4, 5, 6, 8, 9]
C1(C(=C(Br)SC=1)Br)/C=C/C(=O)O	OC(=O)/C=C/c1csc(Br)c1Br	5	[0, 1, 2, 4, 5]
##C(#N)[Se]C1=CC=C(Cl)C=C1	Clc1ccc([Se]C#N)cc1	6	[3, 4, 5, 6, 8, 9]
C1(=C(C(=CC(=C1C)Cl)Cl)I)Cl	Cc1c(Cl)cc(Cl)c(I)c1Cl	6	[0, 1, 2, 3, 4, 5]
C12SC(C=O)=CC=1C=CS2	O=Cc1sc2sccc2c1	8	[0, 1, 2, 5, 6, 7, 8, 9]
C12=C(SC(=C1)C=O)C=CS2	O=Cc1sc2ccsc2c1	8	[0, 1, 2, 3, 4, 7, 8, 9]
##C12=C([Se]C(=C1)C=O)C=C[Se]2	O=CC1=CC2=C([Se]1)C=C[Se]2	0	[]
##C12=C([Se]C(=C1)C=O)C=C[Se]2	FAIL	8	[]
##C12[Se]C(C(=O)O)=CC=1C=CS2	OC(=O)C1=Cc2ccsc2[Se]1	5	[0, 7, 8, 9, 10]
##C12[Se]C(C(=O)O)=CC=1C=CS2	FAIL	8	[]
##C1([Se]C2C=CSC(C=1)=2)C(=O)O	OC(=O)C1=Cc2sccc2[Se]1	5	[2, 3, 4, 5, 6]
##C1([Se]C2C=CSC(C=1)=2)C(=O)O	FAIL	8	[]
##C1(=C([Se]C(=C1)C=O)C=O)C(=O)O	OC(=O)C1=C(C=O)[Se]C(C=O)=C1	0	[]
##C1(=C([Se]C(=C1)C=O)C=O)C(=O)O	FAIL	5	[]
C1(=C(C#N)C=CS1)NC(=O)CCl	ClCC(=O)Nc1sccc1C#N	5	[0, 1, 4, 5, 6]
C1(SC=C(C=1)/C=C/C(=O)O)Cl	OC(=O)/C=C/c1csc(Cl)c1	5	[0, 1, 2, 3, 4]
C1(C(C#N)C=O)SC=CC=1	O=CC(C#N)c1sccc1	5	[0, 6, 7, 8, 9]
C12=C(SC(=C1)/C=N/O)C=CS2	O/N=C/c1sc2ccsc2c1	8	[0, 1, 2, 3, 4, 8, 9, 10]
S1C=CC2=C1C=CN=C2	s1ccc2cnccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
##[Se]1C=CC2=C1C=CC=N2	[Se]1C=Cc2ncccc12	6	[3, 4, 5, 6, 7, 8]
##[Se]1C=CC2=C1C=CC=N2	FAIL	9	[]
S1C(=CC(=C1Br)Br)C(=O)CC	CCC(=O)c1sc(Br)c(Br)c1	5	[0, 1, 2, 3, 4]
S1C(=C(CCC(=O)O)C=C1Br)Br	OC(=O)CCc1cc(Br)sc1Br	5	[0, 1, 2, 8, 9]
C1(=NNC=C1)C2OC=CC=2	[nH]1ccc(c2occc2)n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2=CSC=C2)=CNN=C1	[nH]1cc(c2cscc2)cn1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NNC=C1)C2SC=CC=2	[nH]1ccc(c2sccc2)n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2SC=CC=2)=CNN=C1	[nH]1cc(c2sccc2)cn1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2NN=CC=2)=CSC=C1	[nH]1nccc1c1cscc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
##C(=C/C1=C[Se]C=C1)(/C(=O)O)NC(=O)C	CC(=O)NC(=C/C1=C[Se]C=C1)/C(=O)O	0	[]
##C(=C/C1=C[Se]C=C1)(/C(=O)O)NC(=O)C	FAIL	5	[]
C1(/C=C/C(=O)O)=COC=C1	OC(=O)/C=C/c1cocc1	5	[0, 6, 7, 8, 9]
C1(=C(SC(=C1)C)C=O)C(=O)O	Cc1sc(C=O)c(C(=O)O)c1	5	[0, 1, 2, 3, 4]
C1(=C(C(C)=CS1)C=O)C(=O)O	Cc1csc(C(=O)O)c1C=O	5	[0, 1, 2, 4, 5]
C1(SC=CC=1)/C=C/C(=O)O	OC(=O)/C=C/c1sccc1	5	[0, 1, 2, 3, 4]
C1(/C=C/C(=O)O)=CSC=C1	OC(=O)/C=C/c1cscc1	5	[0, 6, 7, 8, 9]
C1(SC(C=O)=CC=1)C(=O)OC	COC(=O)c1sc(C=O)cc1	5	[0, 1, 2, 5, 6]
C1(=C(C=CS1)C=O)C(=O)OC	COC(=O)c1sccc1C=O	5	[0, 1, 2, 3, 4]
C1(C=C(C=O)SC=1)C(=O)OC	COC(=O)c1csc(C=O)c1	5	[0, 1, 2, 5, 6]
C1(=C(C(=O)O)SC=C1)C(=O)C	CC(=O)c1ccsc1C(=O)O	5	[0, 1, 5, 6, 7]
C1(=C(C=CS1)SCC(=O)O)C=O	OC(=O)CSc1ccsc1C=O	5	[0, 1, 2, 3, 4]
#[B-]1(C2SC(Br)=C(C=2C(=N[N+]=1C)C)Br)O	CC1=N[N+](C)=[B-](O)c2sc(Br)c(Br)c12	5	[1, 2, 3, 5, 6]
[B-]1(C2SC(Br)=C(C=2C(=N[N+]=1C)C)Br)O	FAIL	9	[]
C1(=C(C([N+]([O-])=O)=C(S1)Br)C(C)C)[N+]([O-])=O	CC(C)c1c([N+](=O)[O-])sc(Br)c1[N+](=O)[O-]	5	[0, 1, 2, 6, 7]
C1(C(=C(C)SC=1C)Br)C=O	Cc1sc(C)c(C=O)c1Br	5	[0, 1, 2, 4, 5]
C1(=CC(Br)=CS1)C(=O)CC	CCC(=O)c1scc(Br)c1	5	[0, 1, 2, 4, 5]
C1(SC(C(=O)O)C)=C(C=CS1)Br	CC(Sc1sccc1Br)C(=O)O	5	[0, 7, 8, 9, 10]
C1(C(=CSC=1)Br)SC(C(=O)O)C	CC(Sc1cscc1Br)C(=O)O	5	[0, 1, 2, 3, 4]
C1(=C(C(C)=C(S1)/C=N/NC(=O)N)Br)Br	Cc1c(Br)c(Br)sc1/C=N/NC(=O)N	5	[0, 1, 2, 4, 5]
C1(=C(C(=O)N)C=CS1)NC(=O)CCl	NC(=O)c1ccsc1NC(=O)CCl	5	[0, 1, 5, 6, 7]
S1C(=CC=C1Cl)C(=O)CC	CCC(=O)c1sc(Cl)cc1	5	[0, 1, 2, 3, 4]
C1(=C(C(C)=C(S1)C)I)C=O	Cc1sc(C=O)c(I)c1C	5	[0, 1, 2, 4, 5]
C1(C(=C(C)SC=1C)I)C=O	Cc1sc(C)c(C=O)c1I	5	[0, 1, 2, 4, 5]
C1(=C(SC(=C1I)C)C)C(=O)O	Cc1sc(C)c(C(=O)O)c1I	5	[0, 1, 2, 3, 4]
C(/C1SC=CC=1)(=C/N)C=O	N/C=C(C=O)/c1sccc1	5	[1, 2, 3, 4, 5]
C1(=C(N)C=CC=C1)/C=N/O	Nc1ccccc1/C=N/O	6	[0, 1, 3, 4, 5, 6]
[N+]1(=C(C2C=CSC(N=C1C)=2)N)[O-]	Cc1nc2sccc2c(N)[n+]1[O-]	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=NNC=1)N)C2SC=CC=2	Nc1n[nH]cc1c1sccc1	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
O1C(C(CC(=O)OC)CC1=O)=O	COC(=O)CC1CC(=O)OC1=O	0	[]
C1(SC(Br)=C(C=1)C(C)C)[N+]([O-])=O	CC(C)c1cc([N+](=O)[O-])sc1Br	5	[0, 1, 2, 4, 5]
[N+]1(=C(C2=C(SC=C2)NC(C1)=O)N)[O-]	NC1=[N+]([O-])CC(=O)Nc2sccc12	5	[2, 3, 4, 5, 6]
C1(=C(/C(=N/O)N)C=CS1)NC(=O)CCl	NC(=N/O)/c1ccsc1NC(=O)CCl	5	[0, 1, 6, 7, 8]
C1(C(=C(C)SC=1)C)C(=O)O	Cc1scc(C(=O)O)c1C	5	[0, 1, 2, 4, 5]
C1(SC(CC)=CC=1)C(=O)O	CCc1sc(C(=O)O)cc1	5	[0, 1, 2, 5, 6]
C1(SC(C(=O)O)C)SC=CC=1	CC(Sc1sccc1)C(=O)O	5	[0, 7, 8, 9, 10]
##C1(=C([Se]C(=C1)C)C)C(=O)O	CC1=CC(C(=O)O)=C(C)[Se]1	0	[]
##C1(=C([Se]C(=C1)C)C)C(=O)O	FAIL	5	[]
C1(=C(C=CS1)OC)C(=O)OC	COC(=O)c1sccc1OC	5	[0, 1, 2, 3, 4]
C(C1SC=CC=1)(C(=O)O)OC	COC(C(=O)O)c1sccc1	5	[1, 2, 3, 4, 5]
S(OC1=CC=CC=C1)(=O)(=O)C	CS(=O)(=O)Oc1ccccc1	6	[2, 3, 4, 5, 6, 7]
#[N+]1(=[B-](C2C=CSC(C(=N1)C)=2)O)C	CC1=N[N+](C)=[B-](O)c2ccsc12	5	[2, 3, 4, 5, 6]
[N+]1(=[B-](C2C=CSC(C(=N1)C)=2)O)C	FAIL	9	[]
#[B-]1(=[N+](N=C(C)C2=C1SC=C2)C)O	CC1=N[N+](C)=[B-](O)c2sccc12	5	[5, 6, 7, 8, 9]
[B-]1(=[N+](N=C(C)C2=C1SC=C2)C)O	FAIL	9	[]
#[NH+]1=[B-](C2SC=CC(C(=N1)C)=2)C	C[B-]1=[NH+]N=C(C)c2ccsc12	5	[3, 4, 5, 6, 7]
[NH+]1=[B-](C2SC=CC(C(=N1)C)=2)C	FAIL	9	[]
#[NH+]1=[B-](C2C=CSC(C(=N1)C)=2)C	C[B-]1=[NH+]N=C(C)c2sccc12	5	[3, 4, 5, 6, 7]
[NH+]1=[B-](C2C=CSC(C(=N1)C)=2)C	FAIL	9	[]
S1(C(=C(Br)C=C1CC)C)(=O)=O	CCC1=CC(Br)=C(C)S1(=O)=O	0	[]
C1(=C(C=C(S1)C)N)C(=O)OC	COC(=O)c1sc(C)cc1N	5	[0, 1, 2, 3, 4]
C1(S(=O)(=O)N)=CC(C(=O)O)=C(S1)CC	CCc1sc(S(=O)(=O)N)cc1C(=O)O	5	[0, 5, 6, 10, 11]
C1(/C(=N/O)N)=C(N)C=CC=C1	Nc1ccccc1/C(=N/O)N	6	[0, 5, 7, 8, 9, 10]
C1(C(=CSC=1)C)/C=N/NC(=O)N	Cc1cscc1/C=N/NC(=O)N	5	[0, 1, 2, 3, 4]
C1(SC=C(C=1)/C=N/NC(=O)N)SC	CSc1scc(/C=N/NC(=O)N)c1	5	[0, 1, 2, 3, 4]
C1(=C(/C(=N/O)N)C=CS1)NC(=O)C	CC(=O)Nc1sccc1/C(=N/O)N	5	[0, 1, 6, 7, 8]
B1(C(=C(CC)C(=NN1C)I)I)C	CCC1=C(I)B(C)N(C)N=C1I	0	[]
C1(C2C(=C(Cl)SC=2)Cl)C(=C(Cl)SC=1)Cl	Clc1scc(c2csc(Cl)c2Cl)c1Cl	10	[0, 1, 2, 3, 5, 6, 8, 9, 11, 12]
##N1C2C=C[Se]C=2C=CC=1C(=O)O	OC(=O)c1nc2C=C[Se]c2cc1	6	[0, 1, 5, 6, 7, 8]
##N1C2C=C[Se]C=2C=CC=1C(=O)O	FAIL	9	[0, 1, 5, 6, 7, 8]
C1([N+]([O-])=O)SC(Br)=CC=1/C=C/C(=O)OC	COC(=O)/C=C/c1cc(Br)sc1[N+](=O)[O-]	5	[0, 4, 5, 7, 8]
C1(C(=C(Br)SC=1)Br)/C=C/C(=O)C	CC(=O)/C=C/c1csc(Br)c1Br	5	[0, 1, 2, 4, 5]
C1([N+]([O-])=O)SC(Cl)=CC=1/C=C/C(=O)OC	COC(=O)/C=C/c1cc(Cl)sc1[N+](=O)[O-]	5	[0, 4, 5, 7, 8]
C1(C(=C(C)SC=1C)C=O)C=O	O=Cc1c(C)sc(C)c1C=O	5	[0, 1, 2, 4, 5]
[N+](C1=C(C(C(=O)OC)=CC=C1)I)([O-])=O	COC(=O)c1cccc([N+](=O)[O-])c1I	6	[1, 2, 3, 8, 9, 10]
C1(OC=CC=1)C2=NC=NC=C2	o1cccc1c1ccncn1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
##C1(C(NC(NC=1)=O)=O)C2=C[Se]C=C2	O=c1[nH]cc(C2=C[Se]C=C2)c(=O)[nH]1	6	[0, 1, 2, 3, 4, 5]
##C1(C(NC(NC=1)=O)=O)C2=C[Se]C=C2	FAIL	11	[0, 1, 2, 3, 4, 5]
C1(C2=NC=CC=N2)SC=CC=1	s1cccc1c1ncccn1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C2N=CC=CN=2)=CSC=C1	s1ccc(c2ncccn2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C2C=NC=NC=2)SC=CC=1	s1cccc1c1cncnc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(SC=CC=1)C2N=CN=CC=2	s1cccc1c1ccncn1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C2N=CN=CC=2)=CSC=C1	s1ccc(c2ncncc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C2C=NC=NC=2)=CSC=C1	s1ccc(c2cncnc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C2=CSC=C2)=CSC=C1	s1ccc(c2cscc2)c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
##C1(C2[Se]C=CC=2)[Se]C=CC=1	C1=CC=C(C2=CC=C[Se]2)[Se]1	0	[]
##C1(C2[Se]C=CC=2)[Se]C=CC=1	FAIL	10	[]
##C1(C2=C[Se]C=C2)=C[Se]C=C1	[Se]1C=CC(C2=C[Se]C=C2)=C1	0	[]
##C1(C2=C[Se]C=C2)=C[Se]C=C1	FAIL	10	[]
[N+](C1=C(C(Br)=C(C(=C1)C)I)C)([O-])=O	Cc1cc([N+](=O)[O-])c(C)c(Br)c1I	6	[1, 2, 3, 5, 6, 7]
C1(SC=C(C=1)/C=C/C(=O)OC)Br	COC(=O)/C=C/c1csc(Br)c1	5	[0, 1, 2, 3, 4]
C1(=C(C(C(=O)OC)=CS1)Br)C(=O)OC	COC(=O)c1scc(C(=O)OC)c1Br	5	[0, 1, 2, 7, 8]
[N+](C1=C(C(Br)=C(C(=C1)C)Br)C)([O-])=O	Cc1cc([N+](=O)[O-])c(C)c(Br)c1Br	6	[1, 2, 3, 5, 6, 7]
C1(SC=C(C=1)/C=C/C(=O)OC)Cl	COC(=O)/C=C/c1csc(Cl)c1	5	[0, 1, 2, 3, 4]
C1C(=C(C=O)SC=1F)SCC(=O)OC	COC(=O)CSc1cc(F)sc1C=O	5	[0, 1, 2, 5, 6]
C1(NC2C=CSC(C=1)=2)C(=O)C	CC(=O)c1[nH]c2ccsc2c1	8	[0, 1, 2, 3, 4, 5, 6, 7]
##C1(NC2C=C[Se]C(C=1)=2)C(=O)C	CC(=O)c1[nH]c2C=C[Se]c2c1	5	[0, 1, 2, 6, 7]
#C1(NC2C=C[Se]C(C=1)=2)C(=O)C	FAIL	8	[]
#C(#N)[Se]C1C=CC(=CC=1)OC	COc1ccc([Se]C#N)cc1	6	[3, 4, 5, 6, 7, 8]
[N+](/C=C/C1=C(C(=O)OC)SC=C1)([O-])=O	COC(=O)c1sccc1/C=C/[N+](=O)[O-]	5	[3, 4, 9, 10, 11]
C1(=C(/C=C/[N+]([O-])=O)SC=C1)C(=O)OC	COC(=O)c1ccsc1/C=C/[N+](=O)[O-]	5	[0, 1, 7, 8, 9]
C1(C=C(/C=C/[N+]([O-])=O)SC=1)C(=O)OC	COC(=O)c1csc(/C=C/[N+](=O)[O-])c1	5	[0, 1, 2, 8, 9]
C1(C2SC=CC=2)NC=CC=1	[nH]1cccc1c1sccc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2NC=CC=2)=CSC=C1	[nH]1cccc1c1cscc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
##N1C2C=C[Se]C=2C=CC=1C	Cc1ccc2[Se]C=Cc2n1	6	[0, 1, 5, 6, 7, 8]
#N1C2C=C[Se]C=2C=CC=1C	FAIL	9	[]
#C(#N)[Se]C1C=CC(=CC=1)C	Cc1ccc([Se]C#N)cc1	6	[3, 4, 5, 6, 7, 8]
[N+](=[N-])=NC1=C(/C=C/C(=O)C)SC=C1	CC(=O)/C=C/c1sccc1N=[N+]=[N-]	5	[3, 4, 10, 11, 12]
C1(C(=C(C)NC=1C)SC#N)SC#N	N#CSc1c(C)[nH]c(C)c1SC#N	5	[0, 1, 2, 4, 5]
C1(=C(C=C(S1)Cl)C(=O)OC)NC(=O)C	COC(=O)c1cc(Cl)sc1NC(=O)C	5	[0, 1, 2, 3, 4]
C1(=C(NC(=O)CCl)C=CS1)C(=O)OC	COC(=O)c1sccc1NC(=O)CCl	5	[0, 1, 7, 8, 9]
C1(=C(C(=O)OC)C=CS1)NC(=O)CCl	COC(=O)c1ccsc1NC(=O)CCl	5	[0, 1, 6, 7, 8]
C1(=C(C(C(=O)O)=CS1)Br)C(=O)O	OC(=O)c1scc(C(=O)O)c1Br	5	[0, 1, 2, 6, 7]
##C1([Se]C(CCl)=C(C=1)CCl)C(=O)OC	COC(=O)C1=CC(CCl)=C(CCl)[Se]1	0	[]
#C1([Se]C(CCl)=C(C=1)CCl)C(=O)OC	FAIL	5	[]
C(C(C1C=CC(N=O)=CC=1)N)(=O)O	NC(C(=O)O)c1ccc(N=O)cc1	6	[2, 3, 4, 5, 8, 9]
C1(=CN(C)N=C1)C2=CSC=C2	Cn1ncc(c2cscc2)c1	10	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10]
C1(SC2CCCC(C=1)=2)C(=O)O	OC(=O)c1sc2CCCc2c1	5	[0, 1, 2, 6, 7]
#C1(SC2C[Se]CC(C=1)=2)C(=O)OC	COC(=O)c1sc2C[Se]Cc2c1	5	[0, 1, 2, 6, 7]
C1(=C(SC(=C1)C)CC(=O)O)C(=O)O	Cc1sc(CC(=O)O)c(C(=O)O)c1	5	[0, 1, 2, 3, 4]
##[Se]1C(=CC=C1C(=O)OC)C(=O)OC	COC(=O)C1=CC=C(C(=O)OC)[Se]1	0	[]
#[Se]1C(=CC=C1C(=O)OC)C(=O)OC	FAIL	5	[]
B1(N(N=CC2=C1C=CC=C2)C)O	CN1N=Cc2ccccc2B1O	6	[4, 5, 6, 7, 8, 9]
[N+](C1=C(C(Br)=C(C(=C1)C)N)C)([O-])=O	Cc1cc([N+](=O)[O-])c(C)c(Br)c1N	6	[1, 2, 3, 5, 6, 7]
C1(SC(C)=C(C=1)Br)C(=O)CC	CCC(=O)c1sc(C)c(Br)c1	5	[0, 1, 2, 4, 5]
C1(C(=C(N)C=C(C=1Br)C)C)Br	Cc1cc(N)c(C)c(Br)c1Br	6	[0, 1, 2, 4, 5, 6]
C1(=C(SC(=C1I)C)C)C(=O)OC	COC(=O)c1c(C)sc(C)c1I	5	[0, 1, 2, 3, 4]
C(C(C1C=CC=CC=1)O)(=O)N	NC(=O)C(O)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
C1(=C(C(=O)OC)C=CS1)NC(=O)C	COC(=O)c1ccsc1NC(=O)C	5	[0, 1, 6, 7, 8]
C1(=C(C=CS1)CC[N+]([O-])=O)C(=O)OC	COC(=O)c1sccc1CC[N+](=O)[O-]	5	[0, 1, 2, 3, 4]
C1([N+]([O-])=O)=C(C(C)=C(N=C1)C)C	Cc1ncc([N+](=O)[O-])c(C)c1C	6	[0, 4, 5, 7, 8, 9]
C1(=C(N=[N+]=[N-])C=CS1)C2SCCCS2	[N-]=[N+]=Nc1ccsc1C1SCCCS1	5	[0, 1, 5, 6, 7]
C1(C(=C(C)SC=1C)CCl)CCl	ClCc1c(C)sc(C)c1CCl	5	[0, 1, 2, 4, 5]
##C1(C(=C(C)[Se]C=1C)CCl)CCl	ClCC1=C(C)[Se]C(C)=C1CCl	0	[]
#C1(C(=C(C)[Se]C=1C)CCl)CCl	FAIL	5	[]
C1(=C(C(C)=C(S1)C)I)/C=N/NC(=O)N	Cc1sc(/C=N/NC(=O)N)c(I)c1C	5	[0, 1, 2, 4, 5]
N(C1N=CC(C)=CC=1)C(=O)C	CC(=O)Nc1ncc(C)cc1	6	[1, 2, 3, 4, 6, 7]
C1([N+]([O-])=O)=NC(=C(C)C=C1C)C	Cc1cc(C)c([N+](=O)[O-])nc1C	6	[0, 4, 5, 6, 8, 9]
[N+](C1C=C(C(N)=CC=1C)C)([O-])=O	Cc1cc([N+](=O)[O-])c(C)cc1N	6	[1, 2, 3, 4, 6, 7]
[N+](C1=C(C(C)=CC=C1C)N)([O-])=O	Cc1ccc(C)c([N+](=O)[O-])c1N	6	[1, 2, 3, 5, 6, 7]
C1(C(=C(C)SC=1C)OOC)C=O	COOc1c(C)sc(C)c1C=O	5	[0, 1, 2, 4, 5]
C(C1SC=CC=1)(C(OC)OC)=O	COC(OC)C(=O)c1sccc1	5	[1, 2, 3, 4, 5]
##C12C(=C(C)[Se]C=1C)CSC2	CC1=C2CSCC2=C(C)[Se]1	0	[]
#C12C(=C(C)[Se]C=1C)CSC2	FAIL	5	[]
#C12C(=C(C)SC=1C)C[Se]C2	Cc1sc(C)c2C[Se]Cc12	5	[0, 1, 2, 4, 5]
##C12C(=C(C)[Se]C=1C)C[Se]C2	CC1=C2C[Se]CC2=C(C)[Se]1	0	[]
#C12C(=C(C)[Se]C=1C)C[Se]C2	FAIL	5	[]
S1C(=CC=C1CC(O)(C)C)Cl	CC(C)(O)Cc1sc(Cl)cc1	5	[0, 1, 2, 3, 4]
C1(=C(C(C)=C(S1)C=O)Br)Br	Cc1c(Br)c(Br)sc1C=O	5	[0, 1, 2, 4, 5]
C1(=C(C(Br)=CS1)Br)C(=O)OC	COC(=O)c1scc(Br)c1Br	5	[0, 1, 2, 4, 5]
C1(=C(N(C)C(=C1)C)C)C(=O)O	Cn1c(C)cc(C(=O)O)c1C	5	[0, 1, 2, 4, 5]
S(NN)(C1C=CC(NC(=O)C)=CC=1)(=O)=O	CC(=O)Nc1ccc(S(=O)(=O)NN)cc1	6	[3, 4, 5, 6, 11, 12]
C1(C2=C(SC=C2Br)Br)=C(SC=C1Br)C(=O)O	OC(=O)c1scc(Br)c1c1c(Br)scc1Br	10	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11]
##C1(S(=O)(=O)C)[Se]C(C=C(C#N)C#N)=CC=1	CS(=O)(=O)C1=CC=C(C=C(C#N)C#N)[Se]1	0	[]
#C1(S(=O)(=O)C)[Se]C(C=C(C#N)C#N)=CC=1	FAIL	5	[]
##[Se]1C(C=C(C#N)C#N)=CC=C1SC	CSC1=CC=C(C=C(C#N)C#N)[Se]1	0	[]
#[Se]1C(C=C(C#N)C#N)=CC=C1SC	FAIL	5	[]
C12=C(C=CC(C=C1)=O)C=CO2	O=c1ccc2occc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
S1C(=CC2=C1C=CC=C2)C=O	O=Cc1sc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
##C1([Se]C2C=CC=CC(C=1)=2)C(=O)O	OC(=O)C1=Cc2ccccc2[Se]1	6	[2, 3, 4, 5, 6, 7]
#C1([Se]C2C=CC=CC(C=1)=2)C(=O)O	FAIL	9	[]
N#CC1=C(NC(=O)CCl)C=CC=C1	ClCC(=O)Nc1ccccc1C#N	6	[2, 3, 9, 10, 11, 12]
##C1(/N=C(C)OC1=O)=C/C2[Se]C=CC=2	CC1=N/C(=C/C2=CC=C[Se]2)C(=O)O1	0	[]
#C1(/N=C(C)OC1=O)=C/C2[Se]C=CC=2	FAIL	5	[]
C1(=CSC=C1)C2C=CN=CC=2	s1ccc(c2ccncc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(SC=CC=1)C2=CC=NC=C2	s1cccc1c1ccncc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(SC=CC=1)C2C=NC=CC=2	s1cccc1c1cccnc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[N+]1(=C(C2C=CSC(N=C1CCl)=2)NC(=O)C)[O-]	CC(=O)Nc1[n+]([O-])c(CCl)nc2sccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N#CC1=C(NC(=O)C)C=CC=C1	CC(=O)Nc1ccccc1C#N	6	[2, 3, 8, 9, 10, 11]
C12=C(SC=C1)C=CC(=C2)OC	COc1ccc2sccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
##C1(C(=O)O)[Se]C=CC=1	OC(=O)C1=CC=C[Se]1	0	[]
#C1(C(=O)O)[Se]C=CC=1	FAIL	5	[]
O1C(C2C=CC=CC(C1OC)=2)=O	COC1OC(=O)c2ccccc12	6	[2, 3, 4, 5, 6, 7]
C1(C(=C(C=O)OC=1)C(=O)OC)C(=O)OC	COC(=O)c1coc(C=O)c1C(=O)OC	5	[0, 1, 2, 5, 6]
S(NC1C=CC(C(=O)CCl)=CC=1)(=O)(=O)C	CS(=O)(=O)Nc1ccc(C(=O)CCl)cc1	6	[2, 3, 4, 5, 10, 11]
##C1([Se]C(C(=O)OC)=C(C=1C)C)C(=O)O	COC(=O)C1=C(C)C(C)=C(C(=O)O)[Se]1	0	[]
#C1([Se]C(C(=O)OC)=C(C=1C)C)C(=O)O	FAIL	5	[]
C1(=C(C=C(S1)C=O)Br)C(C)(C)C	CC(C)(C)c1sc(C=O)cc1Br	5	[0, 1, 2, 3, 4]
C1(=C(C(C)=CC=C1C)N)C(=O)O	Cc1ccc(C)c(C(=O)O)c1N	6	[0, 1, 2, 4, 5, 6]
C1(=C(\C(=N/OC(=O)C)N)C=CS1)NC(=O)C	CC(=O)Nc1sccc1/C(=N\OC(=O)C)N	5	[0, 1, 9, 10, 11]
C1(C(=CSC=1)Br)NC(OC(C)(C)C)=O	CC(C)(C)OC(=O)Nc1cscc1Br	5	[0, 1, 2, 3, 4]
S1C(=C(Br)C=C1C(=O)O)C(C)(C)C	CC(C)(C)c1sc(C(=O)O)cc1Br	5	[0, 1, 2, 4, 5]
C1(=C(NC(=C1)C)C)C(=O)OCC	CCOC(=O)c1cc(C)[nH]c1C	5	[0, 1, 2, 3, 4]
C1(C2=C(SC(=C2Br)C=O)Br)=C(SC(=C1Br)C=O)Br	O=Cc1sc(Br)c(c2c(Br)sc(C=O)c2Br)c1Br	10	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13]
C1(C2=C(SC=C2Br)C=O)=C(SC=C1Br)C=O	O=Cc1scc(Br)c1c1c(Br)csc1C=O	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(C2=C(SC=C2C=O)Br)=C(SC=C1C=O)Br	O=Cc1csc(Br)c1c1c(Br)scc1C=O	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(C2=C([N+]([O-])=O)SC=C2C=O)=C([N+]([O-])=O)SC=C1C=O	O=Cc1csc([N+](=O)[O-])c1c1c(C=O)csc1[N+](=O)[O-]	10	[0, 1, 2, 6, 7, 8, 11, 15, 16, 17]
C1(C2=C([N+]([O-])=O)SC=C2C(=O)O)=C([N+]([O-])=O)SC=C1C(=O)O	[O-][N+](=O)c1scc(C(=O)O)c1c1c([N+](=O)[O-])scc1C(=O)O	10	[0, 1, 2, 6, 7, 8, 12, 16, 17, 18]
#C1(OC(C#N)(C#N)C2C1[Se]C=C2)(C#N)C#N	N#CC1(C#N)OC(C#N)(C#N)C2C=C[Se]C12	0	[]
C1(=C(C=CS1)Br)/C=N/N=C/C2=C(C=CS2)Br	Brc1ccsc1/C=N/N=C/c1sccc1Br	10	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14]
C1(C2=C(SC(=C2I)I)C)=C(SC(=C1I)I)C	Cc1sc(I)c(I)c1c1c(C)sc(I)c1I	10	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12]
C1(=COC=C1)/C=N/N=C/C2=COC=C2	o1ccc(/C=N/N=C/c2cocc2)c1	10	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13]
C1(SC=CC=1)/C=N/N=C/C2SC=CC=2	c1ccc(/C=N/N=C/c2sccc2)s1	10	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13]
C1(=CSC=C1)/C=N/N=C/C2=CSC=C2	s1ccc(/C=N/N=C/c2cscc2)c1	10	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13]
C1(OC(=O)C2C1=C(C=CC=2C)C)=O	Cc1ccc(C)c2C(=O)OC(=O)c12	6	[4, 5, 6, 7, 8, 9]
C1(=CSC=C1)C2C=CC=CC=2	s1ccc(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N#CC(NC(=O)CCl)C1=CC=CC=C1	ClCC(=O)NC(C#N)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
C1(NC=CC=1)C2=CC=CC=C2	[nH]1cccc1c1ccccc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(NC(=O)CN1/N=C/C2C=CC=CC=2)=O	O=C1CN(/N=C/c2ccccc2)C(=O)N1	6	[8, 9, 10, 11, 12, 13]
##C1(=C(C(CBr)=C([Se]1)C(=O)OC)CBr)C(=O)OC	BrCC1=C(C(=O)OC)[Se]C(C(=O)OC)=C1CBr	0	[]
#C1(=C(C(CBr)=C([Se]1)C(=O)OC)CBr)C(=O)OC	FAIL	5	[]
N(C(=O)CCl)(CC(=O)O)C1C=CC=CC=1	OC(=O)CN(C(=O)CCl)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
C(C(=O)O)(NC(=O)CCl)C1C=CC=CC=1	OC(=O)C(NC(=O)CCl)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
S1C(=C(CC#N)C(=C1C)CC#N)C	N#CCc1c(C)sc(C)c1CC#N	5	[0, 1, 2, 6, 7]
##[Se]1C(=C(CC#N)C(=C1C)CC#N)C	N#CCC1=C(C)[Se]C(C)=C1CC#N	0	[]
#[Se]1C(=C(CC#N)C(=C1C)CC#N)C	FAIL	5	[]
C(=C/C(=O)O)/C1C(C)=CC=CC=1	Cc1ccccc1/C=C/C(=O)O	6	[5, 6, 8, 9, 10, 11]
C1(=C(SC(=C1I)CCCCCC(=O)O)I)I	OC(=O)CCCCCc1sc(I)c(I)c1I	5	[0, 1, 2, 3, 4]
C1(SC=CC=1)C(=O)CCCCC(=O)O	OC(=O)CCCCC(=O)c1sccc1	5	[0, 1, 2, 3, 4]
C1(N(C(=O)C)O)=CC(C)=CC(=C1)C	Cc1cc(C)cc(N(O)C(=O)C)c1	6	[0, 6, 7, 9, 10, 11]
##C(=C/C1[Se]C=CC=1)(\C(=O)O)NC(=O)C	CC(=O)NC(=C/C1=CC=C[Se]1)/C(=O)O	0	[]
#C(=C/C1[Se]C=CC=1)(\C(=O)O)NC(=O)C	FAIL	5	[]
C1(=C(SC=C1)[Sn](C)(C)C)C2OCCO2	C1COC(c2ccsc2[Sn](C)(C)C)O1	5	[0, 1, 2, 3, 4]
C1(=C(C(O)=C(S1)C(=O)OC)O)C(=O)OC	COC(=O)c1sc(C(=O)OC)c(O)c1O	5	[0, 1, 2, 4, 5]
[N+]1(C2=C(C=CS2)C3=C(C=1)C=CC=C3)[O-]	[O-][n+]1cc2ccccc2c2ccsc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
[N+]1(C2=C(C=CC=C2)C3=C(C=1)C=CS3)[O-]	[O-][n+]1cc2ccsc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
##C1(SC(C2[Se]C=CC=2)=CN=1)C3[Se]C=CC=3	s1c(C2=CC=C[Se]2)cnc1C1=CC=C[Se]1	5	[0, 1, 2, 8, 9]
#C1(SC(C2[Se]C=CC=2)=CN=1)C3[Se]C=CC=3	FAIL	15	[]
C1(=C(SC(=C1)Br)Br)/C=N/NC2=CC=CC=C2	Brc1sc(Br)c(/C=N/Nc2ccccc2)c1	11	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15]
C1(=C(C=CS1)Br)/C=N/NC2C=CC=CC=2	Brc1ccsc1/C=N/Nc1ccccc1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
C1(C(NC2C=CC=CC=2)=O)=C(SC=C1)N	Nc1sccc1C(=O)Nc1ccccc1	11	[0, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
C1(N(C(C2=CC=CC=C2)=CC=1)C)[N+]([O-])=O	Cn1c(c2ccccc2)ccc1[N+](=O)[O-]	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C=C(C)SC=1)C2=CC=CC=C2	Cc1scc(c2ccccc2)c1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
C(CC(C1C=CC=CC=1)CC)(=O)O	CCC(CC(=O)O)c1ccccc1	6	[3, 4, 5, 6, 7, 8]
C(N(C1=CC=CC=C1)O)(C(C)(C)C)=O	CC(C)(C)C(=O)N(O)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
#[Se](C1=CC=C(Br)C=C1)C2C=CC(=CC=2)Br	Brc1ccc([Se]c2ccc(Br)cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
#[N+](C1C=CC([Se]C2=CC=C([N+]([O-])=O)C=C2)=CC=1)([O-])=O	[O-][N+](=O)c1ccc([Se]c2ccc([N+](=O)[O-])cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 13, 14, 15, 16]
##O1C(C2[Se]C=CC=2)=CC=C1C3[Se]C=CC=3	o1c(C2=CC=C[Se]2)ccc1C1=CC=C[Se]1	5	[0, 1, 7, 8, 9]
#O1C(C2[Se]C=CC=2)=CC=C1C3[Se]C=CC=3	FAIL	15	[]
##[Se]1C2=C(C=CC=C2)C3=C1C=CC=C3	[Se]1c2ccccc2c2ccccc12	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
#[Se]1C2=C(C=CC=C2)C3=C1C=CC=C3	FAIL	13	[]
C1(C2=C(SC(=C2Br)C)CBr)=C(SC(=C1Br)C)CBr	BrCc1sc(C)c(Br)c1c1c(Br)c(C)sc1CBr	10	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13]
C1([N+]([O-])=O)=C(SC=C1)C[N+]2=CC=CC=C2	[O-][N+](=O)c1ccsc1C[n+]1ccccc1	11	[0, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
[N+]1(=CC2C(=CSC=2)C3=C1C=CC=C3)[O-]	[O-][n+]1cc2cscc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
S(N/N=C/C1SC=CC=1)(C2=CC=C(C=C2)C)(=O)=O	Cc1ccc(S(=O)(=O)N/N=C/c2sccc2)cc1	11	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
##C12C(=C(C(=O)OCC)[Se]C=1C(=O)OCC)C[Se](C2)(Br)Br	CCOC(=O)C1=C2C[Se](Br)(Br)CC2=C(C(=O)OCC)[Se]1	0	[]
#C12C(=C(C(=O)OCC)[Se]C=1C(=O)OCC)C[Se](C2)(Br)Br	FAIL	5	[]
C1(=C(SC(=C1Br)C(C)(C)C)C(C)(C)C)C(=O)O	CC(C)(C)c1sc(C(C)(C)C)c(C(=O)O)c1Br	5	[0, 1, 2, 3, 4]
C1(C=C2C=CC=CC(=CC=1)2)[C@@H](N)C	C[C@@H](N)c1cc2ccccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(SC(=C1)Cl)NC(CN=[N+]=[N-])=O)C(=O)C2=CC=CC=C2	Clc1sc(NC(=O)CN=[N+]=[N-])c(C(=O)c2ccccc2)c1	11	[0, 1, 2, 3, 4, 15, 16, 17, 18, 19, 20]
C1(=C(SC(=C1)Cl)NC(=O)CCl)C(=O)C2C=CC=CC=2	ClCC(=O)Nc1sc(Cl)cc1C(=O)c1ccccc1	11	[0, 1, 2, 3, 4, 13, 14, 15, 16, 17, 18]
C(/C1SC=CC=1)(=C/C2=CC=CC=C2)C#N	N#CC(=C/c1ccccc1)/c1sccc1	11	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(=C(NC(=O)CCl)SC=C1)C(=O)C2=CC=CC=C2	ClCC(=O)Nc1sccc1C(=O)c1ccccc1	11	[0, 1, 7, 8, 9, 12, 13, 14, 15, 16, 17]
[N+]1(=C(C2C=CSC(N=C1C)=2)C3C=CC=CC=3)[O-]	Cc1nc2sccc2c(c2ccccc2)[n+]1[O-]	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
##C12=C(C=CC3=C(C1)C=CC=C3)C=C[Se]2	C1C2=C(C=C[Se]2)C=Cc2c1cccc2	6	[4, 5, 7, 8, 9, 10]
#C12=C(C=CC3=C(C1)C=CC=C3)C=C[Se]2	FAIL	11	[]
##[Se]1C(=CC=C1C2C=CC=CC=2)C3C=CC=CC=3	[Se]1C(c2ccccc2)=CC=C1c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
#[Se]1C(=CC=C1C2C=CC=CC=2)C3C=CC=CC=3	FAIL	17	[]
##[Se]1C(=C(C)C(=C1C2C=CC=CC=2)C)C3C=CC=CC=3	CC1=C(c2ccccc2)[Se]C(c2ccccc2)=C1C	12	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
#[Se]1C(=C(C)C(=C1C2C=CC=CC=2)C)C3C=CC=CC=3	FAIL	17	[]
##N1=C(C(C2=C[Se]C=C2)=CN=C1OCC3=CC=CC=C3)OCC4C=CC=CC=4	C(Oc1nc(OCc2ccccc2)c(C2=C[Se]C=C2)cn1)c1ccccc1	18	[0, 1, 2, 8, 9, 10, 13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26]
#N1=C(C(C2=C[Se]C=C2)=CN=C1OCC3=CC=CC=C3)OCC4C=CC=CC=4	FAIL	23	[]
S1C(=C(I)C=C1Br)I	Brc1sc(I)c(I)c1	5	[0, 1, 2, 4, 5]
S1C(=C(I)C=C1I)Br	Brc1sc(I)cc1I	5	[0, 1, 2, 4, 5]
[N+](C1C=CSC=1)([O-])=O	[O-][N+](=O)c1cscc1	5	[1, 2, 3, 4, 5]
C1(SC([N+]([O-])=O)=CC=1Br)C(=O)O	[O-][N+](=O)c1sc(C(=O)O)c(Br)c1	5	[0, 1, 2, 6, 7]
C1=C(SC(=C1Br)C=O)Br	Brc1sc(C=O)c(Br)c1	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1)Br)Br)C=O	Brc1sc(Br)c(C=O)c1	5	[0, 1, 2, 3, 4]
C1(S(=O)(=O)Cl)SC(Cl)=C(C=1)C(=O)O	OC(=O)c1cc(S(=O)(=O)Cl)sc1Cl	5	[0, 5, 6, 8, 9]
C1(=C(C(I)=CS1)I)C(=O)O	OC(=O)c1scc(I)c1I	5	[0, 1, 2, 4, 5]
C1([N+]([O-])=O)C=C(C#N)SC=1	[O-][N+](=O)c1csc(C#N)c1	5	[0, 4, 5, 8, 9]
C1([N+]([O-])=O)=C(C#N)C=CS1	[O-][N+](=O)c1sccc1C#N	5	[0, 4, 7, 8, 9]
##C12C(SC(S1)=S)=C[Se]C=2	S=c1sc2=C[Se]C=c2s1	5	[0, 1, 2, 3, 4]
#C12C(SC(S1)=S)=C[Se]C=2	FAIL	8	[]
C12C(SC(S1)=S)=CSC=2	S=c1sc2cscc2s1	8	[0, 1, 2, 3, 4, 6, 7, 8]
C1(=C(C=CO1)Br)C(=O)O	OC(=O)c1occc1Br	5	[0, 1, 2, 3, 4]
C1(C=C(Cl)SC=1)C(=O)O	OC(=O)c1csc(Cl)c1	5	[0, 1, 2, 4, 5]
C1(=C(C=CS1)F)C(=O)O	OC(=O)c1sccc1F	5	[0, 1, 2, 3, 4]
C1(C(=O)O)C(=CSC=1)F	OC(=O)c1cscc1F	5	[0, 4, 5, 6, 7]
C1(=C(C=CS1)I)C=O	Ic1ccsc1C=O	5	[0, 1, 2, 3, 4]
C1(=C(SC=C1)I)C=O	Ic1sccc1C=O	5	[0, 1, 2, 3, 4]
C1(=CC(I)=CS1)C(=O)O	OC(=O)c1scc(I)c1	5	[0, 1, 2, 4, 5]
C(SC1N=CC=CN=1)#N	N#CSc1ncccn1	6	[2, 3, 4, 5, 6, 7]
[N+](=[N-])=NC1=C(OC=C1)/C=N/O	O/N=C/c1occc1N=[N+]=[N-]	5	[3, 4, 5, 6, 7]
[N+](=[N-])=NC1=C(SC=C1)/C=N/O	O/N=C/c1sccc1N=[N+]=[N-]	5	[3, 4, 5, 6, 7]
C(C1C=NC=NC=1)(=O)N	NC(=O)c1cncnc1	6	[1, 2, 3, 4, 5, 6]
C(\C(=O)O)(=C(/Br)C)C	CC(=C(C)/C(=O)O)/Br	0	[]
N1NC=C(C=1C)C	Cc1c[nH]nc1C	5	[0, 1, 2, 3, 4]
C1(C(=O)O)C=C(Cl)C(=NC=1)Br	OC(=O)c1cnc(Br)c(Cl)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)O)C=C(Cl)C(=NC=1)F	OC(=O)c1cnc(F)c(Cl)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)O)=CN=C(I)C=C1	OC(=O)c1ccc(I)nc1	6	[0, 4, 5, 6, 8, 9]
C1(C([N+]([O-])=O)=CC=[N+](C=1)[O-])C(=O)O	[O-][n+]1ccc([N+](=O)[O-])c(C(=O)O)c1	6	[0, 1, 5, 6, 7, 8]
C1(C(OC=CC=1)=O)C(=O)O	OC(=O)c1cccoc1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(C(C)=CS1)Br)C(=O)O	Cc1csc(C(=O)O)c1Br	5	[0, 1, 2, 4, 5]
C1(NC(C)=CC=1)SC#N	Cc1[nH]c(SC#N)cc1	5	[0, 1, 2, 4, 5]
C1(C(=O)OC)=NC=CC=N1	COC(=O)c1ncccn1	6	[0, 5, 6, 7, 8, 9]
C1(SC(OC)=CC=1)C(=O)O	COc1sc(C(=O)O)cc1	5	[0, 1, 2, 5, 6]
S(C1C=CSC=1)(CC(=O)O)(=O)=O	OC(=O)CS(=O)(=O)c1cscc1	5	[1, 2, 3, 4, 5]
C1(C(C(=O)O)=CSC=1)S(=O)(=O)C	CS(=O)(=O)c1cscc1C(=O)O	5	[0, 1, 5, 6, 7]
C(CC(OC)CC)(=O)N	CCC(CC(=O)N)OC	0	[]
C1(=C(C2C=NC=CC(S1)=2)Br)Br	Brc1sc2ccncc2c1Br	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=C(C(C)=C(S1)Br)SC=C2Br	Cc1c(Br)sc2c(Br)csc12	8	[0, 1, 2, 4, 5, 7, 8, 9]
C1(=C(/C=C/[N+]([O-])=O)SC=C1)C(=O)O	[O-][N+](=O)/C=C/c1sccc1C(=O)O	5	[0, 1, 7, 8, 9]
S1C=CC2=C1C=NC=C2	s1ccc2ccncc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C1SC=CC=1)(C(=O)O)C=N	OC(=O)C(C=N)c1sccc1	5	[1, 2, 3, 4, 5]
C12=C(SC=C1)CCC2=O	O=C1CCc2sccc12	5	[0, 1, 2, 3, 4]
C1(=C(SC=C1)F)C(C(=O)O)OC	COC(C(=O)O)c1ccsc1F	5	[0, 1, 2, 3, 4]
C1([N+]([O-])=O)SC(C(=O)OCC)=CC=1	CCOC(=O)c1sc([N+](=O)[O-])cc1	5	[0, 4, 5, 11, 12]
C1(SC(\C=N/NC(=S)N)=CC=1)S(=O)C	CS(=O)c1sc(/C=N\NC(=S)N)cc1	5	[0, 1, 2, 9, 10]
C1C(=CSC=1C)SCC(=O)O	Cc1scc(SCC(=O)O)c1	5	[0, 1, 2, 3, 4]
C(C(CC1=CSC=C1)N)(=O)O	NC(Cc1cscc1)C(=O)O	5	[3, 4, 5, 6, 7]
C1([I+]C2=CC(Br)=CS2)=CC(Br)=CS1	Brc1csc([I+]c2scc(Br)c2)c1	10	[0, 2, 3, 4, 6, 7, 8, 9, 11, 12]
C1(C2=C(C=CS2)Br)=C(C=CS1)Br	Brc1ccsc1c1sccc1Br	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C1(C2=C(SC=C2)Cl)=C(SC=C1)Cl	Clc1sccc1c1ccsc1Cl	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C1(C2=C(C=CS2)I)=C(C=CS1)I	Ic1ccsc1c1sccc1I	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
##C1(NC2C=C[Se]C(C=1)=2)C(C[N+]([O-])=O)=O	[O-][N+](=O)CC(=O)c1[nH]c2C=C[Se]c2c1	5	[0, 1, 2, 6, 7]
#C1(NC2C=C[Se]C(C=1)=2)C(C[N+]([O-])=O)=O	FAIL	8	[]
C12C(=C(N=CC=1SC=C2)C)C	Cc1ncc2sccc2c1C	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(OC(=C1I)C)C)C(=O)OCC	CCOC(=O)c1c(C)oc(C)c1I	5	[0, 1, 2, 3, 4]
C1=C(SC(=C1Br)/C=C/C2=CSC(=C2)C)Cl	Cc1scc(/C=C/c2sc(Cl)cc2Br)c1	10	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12]
C(C(CC(=O)O)CCCCCCCCCC)(=O)O	CCCCCCCCCCC(CC(=O)O)C(=O)O	0	[]
C1(C2C(SC(C2)=O)C(C)(C)C)=CC(C(C)(C)C)SC1	CC(C)(C)C1SCC(C2CC(=O)SC2C(C)(C)C)=C1	0	[]
C1(NC(C(C=O)=C(N1C2CCCCCCC2)C)=O)=O	Cc1n(C2CCCCCCC2)c(=O)[nH]c(=O)c1C=O	6	[0, 1, 2, 3, 6, 7]
C(NC(C)C)(NCC1OC=CC=1)=O	CC(C)NC(=O)NCc1occc1	5	[7, 8, 9, 10, 11]
C1(C(OCC=1O)=O)C	CC1=C(O)COC1=O	0	[]
N1(C(OC(C)=CC1=O)=O)CC=C	Cc1oc(=O)n(CC=C)c(=O)c1	6	[0, 1, 2, 3, 5, 6]
C1(NC(C=C(N1CCO)C)=O)=O	Cc1cc(=O)[nH]c(=O)n1CCO	6	[0, 1, 2, 3, 4, 5]
C1(C(NC(N(C=1)C)=O)=O)C(NC(=O)NC)=O	CNC(=O)NC(=O)c1cn(C)c(=O)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(C(NC(NC=1)=O)=O)C(NC(=O)N)=O	NC(=O)NC(=O)c1c[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(NN=C1C)N)C(=O)OCC	CCOC(=O)c1c(N)[nH]nc1C	5	[0, 1, 2, 3, 4]
C1(C(=NN(C=1)C)N)C(=O)OCC	CCOC(=O)c1cn(C)nc1N	5	[0, 1, 2, 3, 4]
C1(=C(NC(C)=C(C1C)C#N)C)C#N	N#CC1=C(C)NC(C)=C(C#N)C1C	0	[]
C12=C(C=NN1C=CC=N2)C#N	N#Cc1cnn2cccnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1N(C2N=CC=CC(C=1O)=2)C	Cn1nc(O)c2cccnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12C(N(C=NC1=NNC=2)N)=O	Nn1cnc2n[nH]cc2c1=O	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(C=CC(=C1)Cl)OCCCC(=O)O)C	Cc1cc(Cl)ccc1OCCCC(=O)O	6	[0, 1, 2, 3, 4, 5]
C1C(=C(Cl)C=C(C=1Cl)Cl)OCC(=O)O	OC(=O)COc1cc(Cl)c(Cl)cc1Cl	6	[0, 1, 2, 4, 5, 6]
C1(C(=C(Cl)C=CC=1Cl)Cl)C(=O)O	OC(=O)c1c(Cl)ccc(Cl)c1Cl	6	[0, 1, 2, 4, 5, 6]
C(NC1=C(O)C=CC=C1)(=O)OC	COC(=O)Nc1ccccc1O	6	[2, 3, 5, 6, 7, 8]
C1(=NC2C=CC=CC(S1)=2)C3C(OCC(=O)NN)=CC=CC=3	NNC(=O)COc1ccccc1c1sc2ccccc2n1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 17, 18, 19, 20]
[N+]1(CCl)(C)CCCCC1	C[N+]1(CCl)CCCCC1	0	[]
S(C1=CC(=C(OC(=O)C)C(=C1)Br)Br)(=O)(=O)C	CC(=O)Oc1c(Br)cc(S(=O)(=O)C)cc1Br	6	[1, 2, 3, 4, 9, 10]
C(C(=O)O)(OC1=CC2C=CC=CC(C=C1)=2)C3=CC=CC=C3	OC(=O)C(Oc1cc2ccccc2cc1)c1ccccc1	16	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
[N+](C1=CC(C(=O)NN)=CC=C1O)([O-])=O	NNC(=O)c1ccc(O)c([N+](=O)[O-])c1	6	[1, 2, 3, 8, 9, 10]
C1(=C(C=C(C=C1Br)SC)Br)OC(=O)C	CSc1cc(Br)c(OC(=O)C)c(Br)c1	6	[0, 1, 2, 3, 4, 5]
C1(/C=C/C(=O)N)OC=CC=1	NC(=O)/C=C/c1occc1	5	[0, 6, 7, 8, 9]
C(\C(=O)O)=C(/OC)C	CO/C(=C\C(=O)O)C	0	[]
S(C1C=C(C(O)=C(C=1)I)I)(=O)(=O)C	CS(=O)(=O)c1cc(I)c(O)c(I)c1	6	[1, 2, 3, 4, 6, 7]
S(C1C=CC(=CC=1)O)(=O)(=O)N	NS(=O)(=O)c1ccc(O)cc1	6	[1, 2, 3, 4, 5, 6]
S(NC(=O)OCC)(=O)(=O)C	CCOC(=O)NS(=O)(=O)C	0	[]
C(=NC1=CC=C(C(=O)C)C=C1)=S	CC(=O)c1ccc(N=C=S)cc1	6	[2, 3, 4, 5, 9, 10]
C(#N)SC1C=CC(=CC=1)O	Oc1ccc(SC#N)cc1	6	[3, 4, 5, 6, 7, 8]
C(=O)(COC1=CC(=CC(=C1)F)F)O	OC(=O)COc1cc(F)cc(F)c1	6	[4, 5, 6, 7, 8, 9]
C1(NC(C2C=CC(=CC=2)O)O)=NC=CS1	OC(Nc1sccn1)c1ccc(O)cc1	11	[0, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14]
C(C(OC1C(=CC(=CC=1)Cl)Cl)NC=O)(Cl)(Cl)Cl	Clc1ccc(OC(NC=O)C(Cl)(Cl)Cl)c(Cl)c1	6	[3, 4, 5, 6, 7, 8]
C1(=C(C(C)=CC=C1C)O)C=O	Cc1ccc(C)c(C=O)c1O	6	[0, 1, 2, 4, 5, 6]
C(#N)SCC1=CC=CC=C1	N#CSCc1ccccc1	6	[4, 5, 6, 7, 8, 9]
S(C1C=C(C(O)=C(C=1)Cl)Cl)(=O)(=O)C	CS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1	6	[1, 2, 3, 4, 6, 7]
S(C1C=C(C(O)=C(C=1)Br)Br)(=O)(=O)C	CS(=O)(=O)c1cc(Br)c(O)c(Br)c1	6	[1, 2, 3, 4, 6, 7]
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)O)CC	CCC(Oc1ccc(Cl)cc1C)C(=O)O	6	[1, 2, 3, 4, 5, 6]
C1(C=C(C=CC=1C)Cl)OCCC(=O)O	Cc1ccc(Cl)cc1OCCC(=O)O	6	[0, 1, 2, 3, 4, 5]
C1C(=C(C=C(C=1Cl)OCCC(=O)O)Cl)Cl	OC(=O)CCOc1cc(Cl)c(Cl)cc1Cl	6	[0, 1, 2, 3, 4, 5]
S(C1C=C(C([O-])=C(C=1)Br)Br)(=O)(=O)C	CS(=O)(=O)c1cc(Br)c([O-])c(Br)c1	6	[1, 2, 3, 4, 6, 7]
C(=O)(CCC1C=C(C=C(C=1)Cl)Cl)O	OC(=O)CCc1cc(Cl)cc(Cl)c1	6	[4, 5, 6, 7, 8, 9]
C(CCOC1=CC(C)=C(C=C1)Cl)(=O)O	Cc1cc(OCCC(=O)O)ccc1Cl	6	[4, 5, 6, 8, 9, 10]
C1(=CC(=CC=C1Cl)Cl)OCCC(=O)O	OC(=O)CCOc1cc(Cl)ccc1Cl	6	[0, 1, 2, 3, 4, 5]
C1(OC2=CC(O)=CC=C(C=1)2)C3=CC=C(C=C3)O	Oc1ccc(c2oc3cc(O)ccc3c2)cc1	15	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(C(=CC(C([O-])=O)=CC=1I)I)O	[O-]C(=O)c1cc(I)c(O)c(I)c1	6	[0, 1, 2, 3, 7, 8]
C1(C(=C(I)C=CC=1I)O)C=O	Oc1c(I)ccc(I)c1C=O	6	[0, 1, 2, 4, 5, 6]
N#CCCOC1C(=CC(=CC=1)Cl)Cl	Clc1ccc(OCCC#N)c(Cl)c1	6	[5, 6, 7, 8, 9, 10]
C(=O)(COC1C=C(C=C(C=1)Cl)Cl)O	OC(=O)COc1cc(Cl)cc(Cl)c1	6	[4, 5, 6, 7, 8, 9]
C1(OC2=CC=C(C=C(C=1)2)O)C3C=CC(=CC=3)O	Oc1ccc(c2oc3ccc(O)cc3c2)cc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
C1(=CC(OCCC(=O)O)=CC=C1Cl)Cl	OC(=O)CCOc1ccc(Cl)c(Cl)c1	6	[0, 1, 2, 9, 10, 11]
C(=O)(CCC1C=C(Cl)C=CC=1)O	OC(=O)CCc1cccc(Cl)c1	6	[4, 5, 6, 8, 9, 10]
C1(C=C(C(Cl)=CC=1Cl)Cl)OC(C(=O)O)C	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	6	[0, 1, 2, 3, 5, 6]
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)O)C	CC(Oc1ccc(Cl)cc1C)C(=O)O	6	[1, 2, 3, 4, 5, 6]
C1(=C(C=C(C#N)C=C1Br)Br)O	Oc1c(Br)cc(C#N)cc1Br	6	[0, 1, 2, 3, 6, 7]
C1(=C(Br)C=CC=C1Br)O	Oc1c(Br)cccc1Br	6	[0, 1, 3, 4, 5, 6]
C(=O)(CCC1C(Cl)=CC=CC=1)O	OC(=O)CCc1ccccc1Cl	6	[4, 5, 7, 8, 9, 10]
C1(C(=CC(C(=O)O)=CC=1I)I)O	OC(=O)c1cc(I)c(O)c(I)c1	6	[0, 1, 2, 3, 7, 8]
N#CCC1=C(C(Cl)=CC=C1)Cl	Clc1cccc(CC#N)c1Cl	6	[3, 4, 5, 7, 8, 9]
C1(OC1C2=CC(=C(OC)C(=C2)OC)OC)C(=O)C3=CC=CC=C3	COc1cc(C2OC2C(=O)c2ccccc2)cc(OC)c1OC	12	[3, 4, 5, 6, 9, 10, 17, 18, 19, 20, 21, 22]
C12(OC1C3=CC=CC=C3)C(C4C=CC=CC(C2)=4)=O	O=C1C2(Cc3ccccc13)OC2c1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
C12(OC1C3=CC=C(C=C3)C)C(C4C=CC=CC(C2)=4)=O	Cc1ccc(C2OC32Cc2ccccc2C3=O)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C12(OC1C3=CC=C(C=C3)OC)C(C4C=CC=CC(C2)=4)=O	COc1ccc(C2OC32Cc2ccccc2C3=O)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C12(OC1C3=CC=C(C=C3)Cl)C(C4C=CC=CC(C2)=4)=O	Clc1ccc(C2OC32Cc2ccccc2C3=O)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C12(OC1C3=CC=C(C=C3)Br)C(C4C=CC=CC(C2)=4)=O	Brc1ccc(C2OC32Cc2ccccc2C3=O)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
S1(OC2C(=CC=CC=2)C3C1=CC=CC=3)=O	O=S1Oc2ccccc2c2c1cccc2	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C(C2C=CC(=CC(OC=1)=2)OC(=O)C)=O)C=O	CC(=O)Oc1ccc2c(=O)c(C=O)coc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(C=O)C=CC=N1)SCC(=O)C2C=CC=CC=2	O=Cc1cccnc1SCC(=O)c1ccccc1	12	[0, 1, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17]
[N+](C1=C(SC2C=CC(C)=CC=2)N=CC=C1)([O-])=O	Cc1ccc(Sc2ncccc2[N+](=O)[O-])cc1	12	[1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
[N+](C1=C(SC2=NC=CC=N2)N=CC=C1)([O-])=O	[O-][N+](=O)c1cccnc1Sc1ncccn1	12	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(N=CN(C=1SCC)C)[N+]([O-])=O	CCSc1n(C)cnc1[N+](=O)[O-]	5	[0, 1, 2, 3, 4]
[N+](C1=C(SC2=NC=CC=C2)N=CC=C1)([O-])=O	[O-][N+](=O)c1cccnc1Sc1ccccn1	12	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1C=NC(SC2C=CC(=CC=2)F)=CC=1)([O-])=O	[O-][N+](=O)c1cnc(Sc2ccc(F)cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 13, 14]
C1(=C(N(C)C=N1)SS)[N+]([O-])=O	Cn1cnc([N+](=O)[O-])c1SS	5	[0, 1, 2, 4, 5]
[N+](C1=C(SC2C=CC(=CC=2)F)N=CC=C1)([O-])=O	[O-][N+](=O)c1cccnc1Sc1ccc(F)cc1	12	[1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14]
N1(C2N=CC(C(=O)NCC)=CC=2)CCN(C)CC1	CCNC(=O)c1ccc(N2CCN(C)CC2)nc1	6	[1, 2, 3, 4, 10, 11]
S(C1C=C(NC(=O)C)C=CC=1)(=O)(=O)O	CC(=O)Nc1cccc(S(=O)(=O)O)c1	6	[1, 2, 3, 8, 9, 10]
[N+](C1C2N=CC=CC=2C=CC=1)([O-])=O	[O-][N+](=O)c1cccc2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
S(C1=C(N=CC=C1)Cl)(=O)(=O)NCC	CCNS(=O)(=O)c1cccnc1Cl	6	[1, 2, 3, 4, 5, 6]
N1C(=C(N)C=C(C=1Br)Br)Br	Nc1cc(Br)c(Br)nc1Br	6	[0, 1, 2, 4, 5, 6]
N1C(=C(O)C=CC=1CO)CO	OCc1ccc(O)c(CO)n1	6	[0, 1, 2, 4, 5, 6]
C1([N+]([O-])=O)=CC([N+]([O-])=O)=C(C=C1Cl)C	Cc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]	6	[0, 4, 5, 9, 10, 11]
C1(C([O-])=O)C(Br)=CN=CC=1	[O-]C(=O)c1ccncc1Br	6	[0, 4, 6, 7, 8, 9]
C1(C(=O)O)C(Br)=CN=CC=1	OC(=O)c1ccncc1Br	6	[0, 4, 6, 7, 8, 9]
C1(N=CC=CC=1O)CO	OCc1ncccc1O	6	[0, 1, 2, 3, 4, 5]
N1C=C(Br)C=C(C=1)Br	Brc1cncc(Br)c1	6	[0, 1, 2, 4, 5, 6]
C1(N=CC=CC=1I)Cl	Clc1ncccc1I	6	[0, 1, 2, 3, 4, 5]
N1=C(C(=CC(=C1Cl)C)Cl)Cl	Cc1cc(Cl)c(Cl)nc1Cl	6	[0, 1, 2, 3, 4, 5]
[N+](C1=C(N=C(C=C1)C)N)([O-])=O	Cc1ccc([N+](=O)[O-])c(N)n1	6	[1, 2, 3, 4, 5, 6]
C1(C([N+]2=CC=CC=C(C=1[O-])2)=O)C(=O)OCC	CCOC(=O)C1=C([O-])c2cccc[n+]2C1=O	6	[2, 3, 4, 5, 6, 7]
[N+]1(=C(C(Br)=CC=C1)I)C	C[n+]1cccc(Br)c1I	6	[0, 1, 2, 4, 5, 6]
C1(=C(Br)C=NC=C1Br)C	Cc1c(Br)cncc1Br	6	[0, 1, 3, 4, 5, 6]
N1=C(C(=O)O)C=CC(=C1)O	Oc1ccc(C(=O)O)nc1	6	[0, 1, 5, 6, 7, 8]
S(C1C(NC2=CC=C(C)C=C2)=CC=NC=1)(=O)(=O)N	Cc1ccc(Nc2c(S(=O)(=O)N)cncc2)cc1	12	[1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(C(=O)OC)N=CC=CC=1O	COC(=O)c1ncccc1O	6	[0, 5, 6, 7, 8, 9]
C1(C(=O)O)C(O)=CN=CC=1	OC(=O)c1ccncc1O	6	[0, 4, 6, 7, 8, 9]
C1(C(=O)O)C(N)=CN=CC=1	Nc1cnccc1C(=O)O	6	[0, 4, 6, 7, 8, 9]
C1([N+](=CC=CC=1S)C)C(=O)OC	COC(=O)c1[n+](C)cccc1S	6	[0, 1, 2, 3, 4, 5]
C1(C(N(C)C=CC=1)=O)C([O-])=O	Cn1cccc(C(=O)[O-])c1=O	6	[0, 1, 2, 4, 5, 6]
C1(C(C(=O)O)=CC=C[N+]=1C)SC	CSc1[n+](C)cccc1C(=O)O	6	[0, 1, 5, 6, 7, 8]
[N+]1(=CC(C(=O)OC)=CC=C1SC)C	COC(=O)c1ccc(SC)[n+](C)c1	6	[0, 1, 2, 7, 8, 9]
[N+]1(=C(C(Cl)=CC=C1)I)C	C[n+]1cccc(Cl)c1I	6	[0, 1, 2, 4, 5, 6]
C1(C(=O)O)=C(OC(=O)CC)C=CC=N1	CCC(=O)Oc1cccnc1C(=O)O	6	[0, 4, 10, 11, 12, 13]
[N+]1(C=C(C(=O)OC)C=CC=1)[O-]	COC(=O)c1ccc[n+]([O-])c1	6	[0, 1, 2, 7, 8, 9]
S(C1C(NC2=CC(F)=CC=C2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1Nc1cccc(F)c1	12	[1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14]
S(C1C(NC2=CC(I)=CC=C2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1Nc1cccc(I)c1	12	[1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14]
S(C1C(NC2=CC(C)=CC=C2)=CC=NC=1)(=O)(=O)N	Cc1cccc(Nc2c(S(=O)(=O)N)cncc2)c1	12	[1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14]
S(C1C(NC2CC2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1NC1CC1	6	[1, 2, 7, 8, 9, 10]
S(C1C(NC2=CC=CC=C2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1Nc1ccccc1	12	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
S(C1C(NC2C=C3C=CC=CC(=CC=2)3)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1Nc1cc2ccccc2cc1	16	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
S(C1=C(NC2C=C(C)C=CC=2)N=CC=C1)(=O)(=O)N	Cc1cccc(Nc2ncccc2S(=O)(=O)N)c1	12	[1, 2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14]
C1(N=CN(C=1Cl)C)[N+]([O-])=O	Cn1cnc([N+](=O)[O-])c1Cl	5	[0, 1, 2, 3, 4]
S(C1C(C(=O)O)=C[N+](=CC=1)[O-])(=O)(=O)N	NS(=O)(=O)c1cc[n+]([O-])cc1C(=O)O	6	[1, 2, 6, 7, 8, 9]
C1(SC2C=CC=CC=2)C(N)=CN=CC=1	Nc1cnccc1Sc1ccccc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
S(C1C(=CC=NC=1)C)(=O)(=O)O	Cc1ccncc1S(=O)(=O)O	6	[1, 2, 3, 4, 5, 6]
C1(=C(C(=O)N)C=CC=N1)NC2C=CC(=CC=2)Cl	NC(=O)c1cccnc1Nc1ccc(Cl)cc1	12	[0, 1, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
[N+](C1C(S)=CC=NC=1)([O-])=O	[O-][N+](=O)c1cnccc1S	6	[1, 2, 4, 5, 6, 7]
N1C(C2C=CC=NC(C1=O)=2)=O	O=C1NC(=O)c2ncccc12	6	[2, 3, 4, 5, 6, 7]
S(C1C(=C(S(=O)(=O)O)C=NC=1)O)(=O)(=O)O	Oc1c(S(=O)(=O)O)cncc1S(=O)(=O)O	6	[1, 2, 3, 8, 9, 10]
C1(S(=O)(=O)N)=C([N+]([O-])=O)C=CC=N1	NS(=O)(=O)c1ncccc1[N+](=O)[O-]	6	[0, 5, 9, 10, 11, 12]
S(C1N=CC(C)=CC=1)(=O)(=O)N	Cc1ccc(S(=O)(=O)N)nc1	6	[1, 2, 3, 4, 6, 7]
[N+]1(C(C(=O)N)=CC=CC=1)[O-]	NC(=O)c1cccc[n+]1[O-]	6	[0, 1, 5, 6, 7, 8]
C1(C(C([N+]([O-])=O)=CNC=1)=O)[N+]([O-])=O	[O-][N+](=O)c1c[nH]cc([N+](=O)[O-])c1=O	6	[0, 1, 2, 6, 7, 8]
[N+](C1=C(N=CC=C1)S)([O-])=O	[O-][N+](=O)c1cccnc1S	6	[1, 2, 3, 4, 5, 6]
N1C(=CC(C(=O)O)=CC=1Cl)Cl	OC(=O)c1cc(Cl)nc(Cl)c1	6	[0, 1, 2, 3, 7, 8]
C1(C(=O)O)=C(N=CC=C1)Cl	OC(=O)c1cccnc1Cl	6	[0, 4, 5, 6, 7, 8]
C1(SC2=CC=CC=C2)N=CC=CC=1N	Nc1c(Sc2ccccc2)nccc1	12	[0, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
S(C1[N+]([O-])=CC=CC=1C)(=O)(=O)N	Cc1ccc[n+]([O-])c1S(=O)(=O)N	6	[1, 2, 4, 5, 6, 7]
S(C1=C(C(=O)O)C=CC=N1)(=O)(=O)O	OC(=O)c1cccnc1S(=O)(=O)O	6	[1, 2, 6, 7, 8, 9]
C1(=C(C([O-])=O)C=CC=[N+]1C)SC	CSc1[n+](C)cccc1C(=O)[O-]	6	[0, 1, 5, 6, 7, 8]
C1(=C(SCC2=CC=CC=C2)N=CC=C1)C(=O)O	OC(=O)c1c(SCc2ccccc2)nccc1	12	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1C(C2C=CC=CC(OC1=O)=2)=O	O=c1[nH]c(=O)c2ccccc2o1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)O)C=C(Br)C=NC=1	OC(=O)c1cncc(Br)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)NO)=C(N=CC=C1)Cl	ONC(=O)c1cccnc1Cl	6	[0, 5, 6, 7, 8, 9]
C(N1CCN(CC1)N=O)(C(C)(C)C)=O	O=NN1CCN(C(=O)C(C)(C)C)CC1	0	[]
C(N1CCN(C(=O)C)CC1)(=O)NCC	CCNC(=O)N1CCN(C(=O)C)CC1	0	[]
S(C1C(NN)=CC=NC=1)(=O)(=O)N	NNc1ccncc1S(=O)(=O)N	6	[1, 2, 5, 6, 7, 8]
N1(CCN(CC1)N=O)C(C)C	CC(C)N1CCN(N=O)CC1	0	[]
C1(C(N(C)C=CC=1)=O)C(=O)OC	COC(=O)c1cccn(C)c1=O	6	[0, 1, 2, 4, 5, 6]
S(C1C(N2CCCCC2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1N1CCCCC1	6	[1, 2, 9, 10, 11, 12]
N1C(N)=CC=CC=1O	Nc1cccc(O)n1	6	[0, 1, 3, 4, 5, 6]
C1(C([O-])=O)C=NC([S-])=CC=1	[O-]C(=O)c1ccc([S-])nc1	6	[0, 4, 5, 6, 8, 9]
N1(C(=O)C)CCN(N=O)CC1	CC(=O)N1CCN(N=O)CC1	0	[]
C(N1CCN(CC1)N=O)(NC(C)C)=O	CC(C)NC(=O)N1CCN(N=O)CC1	0	[]
S(C1=CN=C(Cl)C=C1)(=O)(=O)N	NS(=O)(=O)c1ccc(Cl)nc1	6	[1, 2, 3, 4, 6, 7]
C12=C(ONC1[O-])N=CC=C2	[O-]C1NOc2ncccc12	6	[0, 1, 6, 7, 8, 9]
N1=C(C2C=CC=NC(O1)=2)[O-]	[O-]c1noc2ncccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N2CCN(C)CC2)=C(C#N)C=CC=N1	CN1CCN(c2ncccc2C#N)CC1	6	[0, 8, 11, 12, 13, 14]
[N+]1(C=CC(N)=CC=1)C	C[n+]1ccc(N)cc1	6	[0, 1, 2, 3, 5, 6]
N1C(C(=O)O)=CC=CC=1Cl	OC(=O)c1cccc(Cl)n1	6	[0, 1, 5, 6, 7, 8]
C(C1=CN=C(Cl)C=C1)(NC(C)C)=O	CC(C)NC(=O)c1ccc(Cl)nc1	6	[1, 2, 3, 4, 6, 7]
C(N1CCN(CC1)N=O)(=O)C2=CC=CC=C2	O=NN1CCN(C(=O)c2ccccc2)CC1	6	[10, 11, 12, 13, 14, 15]
S(C1C(=CC=NC=1)C)(=O)(=O)N	Cc1ccncc1S(=O)(=O)N	6	[1, 2, 3, 4, 5, 6]
C1(C(=O)NCC)=CN=C(Cl)C=C1	CCNC(=O)c1ccc(Cl)nc1	6	[0, 6, 7, 8, 10, 11]
C(NC1C=C(I)C=NC=1)(NC2C=C(I)C=NC=2)=O	Ic1cncc(NC(=O)Nc2cncc(I)c2)c1	12	[2, 3, 4, 6, 7, 8, 10, 11, 12, 14, 15, 16]
C(NC1=CN=CC=C1)(NC2C=NC=CC=2)=O	O=C(Nc1cccnc1)Nc1cccnc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
S(C1C(S(=O)(=O)O)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1S(=O)(=O)O	6	[1, 2, 7, 8, 9, 10]
S(C1C(S)=CC=NC=1)(=O)(=O)O	OS(=O)(=O)c1cnccc1S	6	[1, 2, 4, 5, 6, 7]
S(C1C(NO)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1NO	6	[1, 2, 5, 6, 7, 8]
S(C1C(SCC2=CC=CC=C2)=CC=NC=1)(=O)(=O)O	OS(=O)(=O)c1cnccc1SCc1ccccc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
S(C1C=C(C(=O)O)C=NC=1)(=O)(=O)O	OC(=O)c1cncc(S(=O)(=O)O)c1	6	[1, 2, 3, 7, 8, 9]
C1(SC2=CC(C)=CC=C2)N=CC=CC=1O	Cc1cccc(Sc2ncccc2O)c1	12	[0, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
C1(N=CC=CC=1OCC2C=CC=CC=2)Cl	Clc1ncccc1OCc1ccccc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(C([O-])=O)N=CC=CC=1[S-]	[O-]C(=O)c1ncccc1[S-]	6	[0, 4, 5, 6, 7, 8]
S(C1C(SC#N)=CC=NC=1)(=O)(=O)O	OS(=O)(=O)c1cnccc1SC#N	6	[1, 2, 6, 7, 8, 9]
S(C1C=NC(SCC2C=CC=CC=2)=CC=1)(=O)(=O)O	OS(=O)(=O)c1cnc(SCc2ccccc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14]
S(C1C=NC(SC#N)=CC=1)(=O)(=O)O	OS(=O)(=O)c1ccc(SC#N)nc1	6	[1, 2, 3, 4, 8, 9]
S(C1C(NCCCCCC)=CC=NC=1)(=O)(=O)N	CCCCCCNc1ccncc1S(=O)(=O)N	6	[1, 2, 10, 11, 12, 13]
C1(C(=O)O)C(N)=CC=NC=1	Nc1ccncc1C(=O)O	6	[0, 4, 6, 7, 8, 9]
S(C1=CC=[N+](C=C1)[O-])(=O)(=O)O	[O-][n+]1ccc(S(=O)(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
S(C1C(S)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1S	6	[1, 2, 4, 5, 6, 7]
C1(C(=O)OC)=CN=C(C(=O)OC)C=C1	COC(=O)c1ccc(C(=O)OC)nc1	6	[0, 5, 6, 7, 12, 13]
S(C1=C(N=CC=C1)Cl)(=O)(=O)O	OS(=O)(=O)c1cccnc1Cl	6	[1, 2, 3, 4, 5, 6]
[N+](\C1=C(N=C(C=C1)SCCC)SCCC)(=N/C2=C(N=C(C=C2)SCCC)SCCC)[O-]	CCCSc1ccc(/N=[N+]([O-])/c2ccc(SCCC)nc2SCCC)c(SCCC)n1	12	[1, 2, 3, 4, 5, 6, 16, 17, 18, 19, 20, 21]
S(C1C(Cl)=CC=NC=1)(=O)(=O)NCC	CCNS(=O)(=O)c1cnccc1Cl	6	[1, 2, 4, 5, 6, 7]
[N+](C1=C(OC2N=CC([N+]([O-])=O)=CC=2)C=CC=C1)([O-])=O	[O-][N+](=O)c1cnc(Oc2ccccc2[N+](=O)[O-])cc1	12	[1, 2, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
C1(C(=O)N)C=C(Br)C=NC=1	NC(=O)c1cncc(Br)c1	6	[0, 4, 5, 7, 8, 9]
C1(C(=O)N)C(Cl)=CC=CC=1	NC(=O)c1ccccc1Cl	6	[0, 4, 6, 7, 8, 9]
N1C(N=CC2=C1N=CC=C2)=O	O=c1[nH]c2ncccc2cn1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)OCC)C=C(O)C=NC=1	CCOC(=O)c1cncc(O)c1	6	[0, 6, 7, 9, 10, 11]
[N+]1(C(=C(C(=O)OCC)C=CC=1)N)[O-]	CCOC(=O)c1ccc[n+]([O-])c1N	6	[0, 1, 2, 8, 9, 10]
C1(C(=O)NN)C(=NC=CC=1)N	NNC(=O)c1cccnc1N	6	[0, 5, 6, 7, 8, 9]
C1(N(C=CC=C1)C)=S	Cn1ccccc1=S	6	[0, 1, 2, 3, 4, 5]
C1(N(C=CC=C1C)C)=S	Cn1cccc(C)c1=S	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=CC(O)=CC=1)C	C[n+]1ccc(O)cc1	6	[0, 1, 2, 3, 5, 6]
N1C(C(=O)O)=CC=CC=1SC#N	OC(=O)c1nc(SC#N)ccc1	6	[0, 1, 5, 6, 7, 8]
C1(C(=O)O)C(S)=CC=NC=1	OC(=O)c1cnccc1S	6	[0, 4, 6, 7, 8, 9]
C1(C(=O)O)C=NC(S)=CC=1	OC(=O)c1ccc(S)nc1	6	[0, 4, 5, 6, 8, 9]
C(C1C=C(S)N=CC=1)(=O)OC	COC(=O)c1ccnc(S)c1	6	[1, 2, 3, 5, 6, 7]
C1(C(C(=O)N)=NC=CC=1)C(=O)O	NC(=O)c1ncccc1C(=O)O	6	[0, 1, 5, 6, 7, 8]
N1C(C=CC=C1C)=O	Cc1[nH]c(=O)ccc1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(I)C=CC=1)C	C[n+]1cccc(I)c1	6	[0, 1, 2, 4, 5, 6]
C1(=CC(C(=O)OC)=C[N+](=C1)C)C(=O)OC	COC(=O)c1cc(C(=O)OC)c[n+](C)c1	6	[0, 1, 2, 7, 8, 9]
C1(C(C(=O)OC)=CC=[N+](C=1)C)C(=O)OC	COC(=O)c1cc[n+](C)cc1C(=O)OC	6	[0, 1, 6, 7, 8, 9]
C1(C(=O)O)=C[N+](=CC=C1SC)C	CSc1cc[n+](C)cc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
[N+]1(=CC=C(N(C)C)C=C1)C	CN(C)c1cc[n+](C)cc1	6	[0, 1, 2, 3, 7, 8]
C1(=CN(C=CC1=S)C)C(=O)O	Cn1ccc(=S)c(C(=O)O)c1	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)OC)=C[N+](=CC=C1SC)C	COC(=O)c1c[n+](C)ccc1SC	6	[0, 5, 6, 7, 8, 9]
C1(C(=C[N+](=CC=1)C)SC)C(=O)OC	COC(=O)c1cc[n+](C)cc1SC	6	[0, 1, 2, 3, 4, 5]
C1(C(=C[N+](=CC=1)C)SC)C(=O)O	CSc1c[n+](C)ccc1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(C(=C[N+](=CC=1)C)Br)C(=O)OC	COC(=O)c1cc[n+](C)cc1Br	6	[0, 1, 2, 3, 4, 5]
C1(C(=C[N+](=CC=1)C)S)C(=O)O	C[n+]1ccc(C(=O)O)c(S)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C(C(=O)O)=CC(=CC=1)SC)C	CSc1cc[n+](C)c(C(=O)O)c1	6	[0, 1, 5, 6, 7, 8]
C1(C(=O)O)=CC(SC)=CC=N1	CSc1ccnc(C(=O)O)c1	6	[0, 4, 5, 8, 9, 10]
C1(N(C=CC(C=1)=S)C)C(=O)O	Cn1ccc(=S)cc1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)OC)N=CC=CC=1I	COC(=O)c1ncccc1I	6	[0, 5, 6, 7, 8, 9]
C1([N+](=CC=CC=1SC)C)C(=O)O	CSc1ccc[n+](C)c1C(=O)O	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)O)=CC(SC)=CN=C1	CSc1cncc(C(=O)O)c1	6	[0, 4, 5, 8, 9, 10]
C1(C(=O)OC)C=[N+](C=C(C=1)SC)C	COC(=O)c1cc(SC)c[n+](C)c1	6	[0, 5, 6, 7, 8, 9]
C1(C(=O)OC)C=[N+](C=C(C=1)Br)C	COC(=O)c1cc(Br)c[n+](C)c1	6	[0, 5, 6, 7, 8, 9]
C1(C(N(C)C=CC=1)=S)C(=O)O	Cn1cccc(C(=O)O)c1=S	6	[0, 1, 2, 4, 5, 6]
[N+]1(=C(C(=O)O)C=CC(=C1)S)C	C[n+]1cc(S)ccc1C(=O)O	6	[0, 1, 5, 6, 7, 8]
[N+]1(=C(C(=O)O)C=CC(=C1)SC)C	CSc1ccc(C(=O)O)[n+](C)c1	6	[0, 1, 5, 6, 7, 8]
C1(C(=O)O)=C(N=CC=C1)S	OC(=O)c1cccnc1S	6	[0, 4, 5, 6, 7, 8]
C1(=C(N=CC=C1)S)C(=O)OC	COC(=O)c1cccnc1S	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)O)C(=NC=CC=1)SC	CSc1ncccc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
C1(C(C([O-])=O)=CC=C[N+]=1C)S	C[n+]1cccc(C(=O)[O-])c1S	6	[0, 1, 5, 6, 7, 8]
C1(C(C(=O)OC)=CC=C[N+]=1C)SC	COC(=O)c1ccc[n+](C)c1SC	6	[0, 1, 6, 7, 8, 9]
C1(C(C(=O)OC)=CC=C[N+]=1C)I	COC(=O)c1ccc[n+](C)c1I	6	[0, 1, 6, 7, 8, 9]
C(C1C=C(S)N=CC=1)(=O)O	OC(=O)c1ccnc(S)c1	6	[1, 2, 3, 5, 6, 7]
C1(C=C(C(=O)O)C=CN1C)=S	Cn1ccc(C(=O)O)cc1=S	6	[0, 1, 2, 6, 7, 8]
[N+]1(=C(C=C(C([O-])=O)C=C1)S)C	C[n+]1ccc(C(=O)[O-])cc1S	6	[0, 1, 2, 3, 7, 8]
[N+]1(=C(C=C(C(=O)O)C=C1)SC)C	CSc1cc(C(=O)O)cc[n+]1C	6	[0, 1, 2, 3, 7, 8]
[N+]1(=C(C=C(C(=O)OC)C=C1)SC)C	COC(=O)c1cc[n+](C)c(SC)c1	6	[0, 1, 2, 3, 8, 9]
C1(C=C(C(=O)OC)C=CN1C)=O	COC(=O)c1ccn(C)c(=O)c1	6	[0, 1, 2, 7, 8, 9]
C1(C(=O)OC)C=NC(S)=CC=1	COC(=O)c1ccc(S)nc1	6	[0, 5, 6, 7, 9, 10]
C1(C(=O)O)C=NC(SC)=CC=1	CSc1ccc(C(=O)O)cn1	6	[0, 4, 5, 6, 9, 10]
C1(=CN(C)C(C=C1)=S)C(=O)O	Cn1cc(C(=O)O)ccc1=S	6	[0, 1, 2, 4, 5, 6]
[N+]1(=CC(C([O-])=O)=CC=C1S)C	C[n+]1cc(C(=O)[O-])ccc1S	6	[0, 1, 2, 6, 7, 8]
[N+]1(=CC(C(=O)O)=CC=C1SC)C	CSc1ccc(C(=O)O)c[n+]1C	6	[0, 1, 2, 6, 7, 8]
N1=C(C(=O)O)C=CC=C1S	OC(=O)c1cccc(S)n1	6	[0, 1, 5, 6, 7, 8]
N1=C(C(=O)O)C=CC=C1SC	CSc1cccc(C(=O)O)n1	6	[0, 1, 5, 6, 7, 8]
[N+]1(C(C(=O)O)=CC=CC=1SC)C	CSc1cccc(C(=O)O)[n+]1C	6	[0, 1, 5, 6, 7, 8]
[N+]1(OC2=NC=CC=C2N)C=C(C)C=CC=1	Cc1ccc[n+](Oc2ncccc2N)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 12, 13, 14]
C1(N(C=CC=C1Cl)C)=S	Cn1cccc(Cl)c1=S	6	[0, 1, 2, 3, 4, 5]
N1C(=C(O)C=CC=1C)CO	Cc1ccc(O)c(CO)n1	6	[0, 1, 2, 4, 5, 6]
S(C1C=C(C)C=NC=1)(=O)(=O)O	Cc1cncc(S(=O)(=O)O)c1	6	[1, 2, 3, 5, 6, 7]
C12C(OCC=1N=CC=C2)=O	O=C1OCc2ncccc12	6	[0, 4, 5, 6, 7, 8]
C(=C/C1C=CC(=CC=1)Cl)/C(=O)C	CC(=O)/C=C/c1ccc(Cl)cc1	6	[2, 3, 4, 5, 6, 7]
[N+](C1=CC(C(=O)N)=C(N=C1)Cl)([O-])=O	NC(=O)c1cc([N+](=O)[O-])cnc1Cl	6	[1, 2, 3, 7, 8, 9]
C1(C(=NC=C(C=1)Br)N)C(=O)O	Nc1ncc(Br)cc1C(=O)O	6	[0, 1, 2, 3, 4, 5]
S(C1C(=NC=CC=1)Cl)(=O)(=O)NC	CNS(=O)(=O)c1cccnc1Cl	6	[1, 2, 3, 4, 5, 6]
C1(N=CC=C(C=1)C)S	Cc1ccnc(S)c1	6	[0, 1, 2, 3, 4, 5]
[N+]1(C=C(C(=O)O)C=CC=1)[O-]	[O-][n+]1cccc(C(=O)O)c1	6	[0, 1, 2, 6, 7, 8]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC(C(=O)O)Br	OC(=O)C(Br)CN1C(=O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
N1(C(C2C=CC=CC(C1=O)=2)=O)CC(C(=O)OCC)Br	CCOC(=O)C(Br)CN1C(=O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
[N+]1(=CSC=C1)CC(=O)O	OC(=O)C[n+]1cscc1	5	[0, 1, 2, 3, 4]
S(C1=C(N=CC=C1)N)(=O)(=O)N	Nc1ncccc1S(=O)(=O)N	6	[1, 2, 3, 4, 5, 6]
[N+](C=C(NC(C)C)NC(C)C)([O-])=O	CC(C)NC(=C[N+](=O)[O-])NC(C)C	0	[]
S(C1C(N2CCCCCC2)=CC=NC=1)(=O)(=O)N	NS(=O)(=O)c1cnccc1N1CCCCCC1	6	[1, 2, 10, 11, 12, 13]
C1(C(=O)O)C=NC(SCC)=CC=1	CCSc1ccc(C(=O)O)cn1	6	[0, 4, 5, 6, 10, 11]
S(C1=C(N=CC=C1)SCCCC)(=O)(=O)N	CCCCSc1ncccc1S(=O)(=O)N	6	[1, 2, 3, 4, 5, 6]
S(C1C=NC(S(=O)(=O)CCCC)=CC=1)(=O)(=O)N	CCCCS(=O)(=O)c1ncc(S(=O)(=O)N)cc1	6	[1, 2, 3, 4, 12, 13]
S(C1=CN=C(S(=O)(=O)C2C=CC=CC=2)C=C1)(=O)(=O)N	NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)nc1	12	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15]
S(C1=CN=C(SC2C=CC=CC=2)C=C1)(=O)(=O)N	NS(=O)(=O)c1cnc(Sc2ccccc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
C1(SC2=NC=CC(=C2)C)N=CC=CC=1O	Cc1ccnc(Sc2ncccc2O)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C1(SC2=NC=CC(=C2)C)N=CC=CC=1I	Cc1ccnc(Sc2ncccc2I)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
S(C1N=CC=CC=1Br)C2=NC=CC=C2C	Cc1cccnc1Sc1ncccc1Br	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(SC2N=CC=C(C=2)C)=NC=CC=C1Br	Cc1ccnc(Sc2ncccc2Br)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C1(SC2=NC=CC(=C2)C)N=CC=CC=1Cl	Cc1ccnc(Sc2ncccc2Cl)c1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C1(SC2N=CC=CC=2)=NC=CC=C1Br	Brc1cccnc1Sc1ccccn1	12	[0, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(C(=O)O)N=CC=CC=1OC=O	OC(=O)c1ncccc1OC=O	6	[0, 4, 5, 6, 7, 8]
[N+](C1=C(N=CC(=C1)C)Cl)([O-])=O	Cc1cnc(Cl)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
[N+](C1C=NC(OCC)=CC=1)([O-])=O	CCOc1ccc([N+](=O)[O-])cn1	6	[1, 2, 3, 4, 8, 9]
[N+](C1=C(N=CC(=C1)C)O)([O-])=O	Cc1cnc(O)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
S(C1C=NC(N)=CC=1)(=O)(=O)O	Nc1ccc(S(=O)(=O)O)cn1	6	[1, 2, 3, 4, 6, 7]
N1C(F)=CC=C(C=1)N	Nc1ccc(F)nc1	6	[0, 1, 3, 4, 5, 6]
N1=C(C=C(N)C=C1C)C	Cc1cc(N)cc(C)n1	6	[0, 1, 2, 3, 5, 6]
S(C1C=NC(C)=CC=1)(=O)(=O)O	Cc1ccc(S(=O)(=O)O)cn1	6	[1, 2, 3, 4, 6, 7]
[N+](C1=C(N=CC=C1)SN)([O-])=O	NSc1ncccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C1(C(=O)O)=CN=C(C(=O)O)C=C1	OC(=O)c1ccc(C(=O)O)nc1	6	[0, 4, 5, 6, 10, 11]
N1(N=O)CCN(N=O)CC1	O=NN1CCN(N=O)CC1	0	[]
S([NH-])(=O)(=O)C1=CC=CC=C1	[NH-]S(=O)(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
[N+]1(C=C(C(=O)C)C=CC=1)[O-]	CC(=O)c1ccc[n+]([O-])c1	6	[0, 1, 2, 6, 7, 8]
C1(C(=O)O)N=CC=CC=1Cl	OC(=O)c1ncccc1Cl	6	[0, 4, 5, 6, 7, 8]
S(C1N=C(C)C=CC=1)(=O)(=O)N	Cc1cccc(S(=O)(=O)N)n1	6	[1, 2, 3, 5, 6, 7]
C12=C(C=C(N1)C(=O)NN)OC(=C2C)C	Cc1oc2cc(C(=O)NN)[nH]c2c1C	8	[0, 1, 2, 3, 4, 9, 10, 11]
[N+]1(C(C#N)=CC2C=CC=CC(C=1)=2)N	N[n+]1cc2ccccc2cc1C#N	10	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11]
N12C(C3CNCC(C3)C1)=CC=CC2=O	O=c1n2CC3CNCC(C3)c2ccc1	6	[0, 1, 9, 10, 11, 12]
N1=C(SN=C1C)N	Cc1nsc(N)n1	5	[0, 1, 2, 3, 4]
C1(C(C=COC=1C)=S)O	Cc1occc(=S)c1O	6	[0, 1, 2, 3, 4, 5]
C1(N(C[C@@H]2N1CCC2)C3=CC=CC=C3)=S	S=C1N(c2ccccc2)C[C@@H]2CCCN12	6	[9, 10, 11, 12, 13, 14]
C1(OC2=C(CC=C)C=CC=C(C(C=1)=O)2)C3SC(Br)=CC=3	Brc1sc(c2oc3c(CC=C)cccc3c(=O)c2)cc1	15	[0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 14, 15, 16, 18, 19]
C12OC(=CC(C1=CC(=CC=2CSC(=N)N)C)=O)C3C=CC=CC=3	Cc1cc(CSC(=N)N)c2oc(c3ccccc3)cc(=O)c2c1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 17, 18, 19, 20, 21, 22]
C1(OC2=C(CC(=O)O)C=C(C=C(C(C=1)=O)2)C)C3=COC=C3	Cc1cc(CC(=O)O)c2oc(c3cocc3)cc(=O)c2c1	15	[0, 1, 2, 3, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20]
C12OC(=CC(C1=CC(=CC=2CC(=O)O)C)=O)C3SC=CC=3	Cc1cc(CC(=O)O)c2oc(c3sccc3)cc(=O)c2c1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 16, 17, 18, 19, 20]
S1(C(N(CC2=CC=CC=C2)[C@@](C1)(C(C)C)[H])=O)(=O)=O	CC(C)[C@@H]1N(Cc2ccccc2)C(=O)S(=O)(=O)C1	6	[4, 5, 6, 7, 8, 9]
S1(C(N(CC2=CC=CC=C2)[C@@](C1)(CC3=CC=CC=C3)[H])=O)(=O)=O	O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)CS1(=O)=O	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
N1(C(=NOC1C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(C)(C)C	CC(C)(C)N1C(c2ccc(Cl)cc2)ON=C1c1ccccc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
O1C(=NSC1=O)C2C=CC(Cl)=CC=2	Clc1ccc(c2oc(=O)sn2)cc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12]
N1([C@H](OC([C@@H]1CC2=CC=CC=C2)=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4	O=C1O[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1Cc1ccccc1	18	[8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28]
C(=C/C1NC(C=O)=CC=1)(/C(=O)OCC)C#N	CCOC(=O)/C(=C/c1[nH]c(C=O)cc1)C#N	5	[2, 3, 4, 7, 8]
C1(=C(OC2C(=CC(=CC(C1=O)=2)Cl)Cl)N)C=O	Nc1oc2c(Cl)cc(Cl)cc2c(=O)c1C=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
P(=NC1N=CC=CC(/C=C/C(=O)OCC)=1)(C2C=CC=CC=2)(C3=CC=CC=C3)C4=CC=CC=C4	CCOC(=O)/C=C/c1cccnc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32]
C(NCC(OCC)OCC)(=O)N	CCOC(CNC(=O)N)OCC	0	[]
C1(NC=CN1)=O	O=c1[nH]cc[nH]1	5	[0, 1, 2, 3, 4]
N1(C(C(=O)OCC)C(=O)OCC)C(CCC1=O)=O	CCOC(=O)C(N1C(=O)CCC1=O)C(=O)OCC	0	[]
S1(CC(S(C2C=CC(=CC=2)C)(=O)=O)C=C1)(=O)=O	Cc1ccc(S(=O)(=O)C2CS(=O)(=O)C=C2)cc1	6	[4, 5, 6, 7, 8, 9]
C(=O)(SCCNC(=O)C)SCCNC(=O)C	CC(=O)NCCSC(=O)SCCNC(=O)C	0	[]
C1(=C(C(C)(C)N(C1)C)N)C#N	CN1CC(C#N)=C(N)C1(C)C	0	[]
P(C1C=CC=CC=1)(C2=CC=CC=C2)COC	COCP(c1ccccc1)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
#N1C([Se]C2C=CC=CC=2)CC1=O	O=C1CC([Se]c2ccccc2)N1	6	[3, 4, 5, 6, 7, 8]
S(N1[C@@H](C(=O)OCC)CC[C@H]1C=C)(C2C=CC(=CC=2)C)(=O)=O	CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@H](C=C)CC1	6	[15, 16, 17, 18, 19, 20]
N1(C2(O)CCCC1CCC2)C	CN1C2CCCC1(O)CCC2	0	[]
C(=C(/CC(=O)O)Cl)\C(=O)O	OC(=O)C/C(=C\C(=O)O)Cl	0	[]
N1(C(C2C=CC=CC(C1=O)=2)=O)OC(Br)CBr	BrCC(Br)ON1C(=O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
C12(OC(CCC1)CCC2)O	OC12OC(CCC1)CCC2	0	[]
N1C(SC2=NC=CC=C2)CC1=O	O=C1CC(Sc2ncccc2)N1	6	[3, 4, 5, 6, 7, 8]
N1(C(C2C3C4OC(C(C5C3C5)C(C1=O)2)4)=O)N	NN1C(=O)C2C3C4CC4C(C4OC34)C2C1=O	0	[]
C(#C)C(=O)OCCCCCCCCCCCCCCCCCCOC(C#C)=O	C#CC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)C#C	0	[]
C1(C(=O)OCC)C=C(C#N)C=NC=1	CCOC(=O)c1cncc(C#N)c1	6	[0, 6, 7, 10, 11, 12]
C1(NC(C)=C(C=1C)/C=C/C=O)C(=O)OCC	CCOC(=O)c1[nH]c(C)c(/C=C/C=O)c1C	5	[0, 1, 2, 4, 5]
C1(=C(C=CC(CC2C(Cl)=CC=CC=2)=C1)O)C=O	Oc1ccc(Cc2c(Cl)cccc2)cc1C=O	12	[0, 1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13]
N1(C(N(C)CC1=O)=N)C	CN1CC(=O)N(C)C1=N	0	[]
N(C(C(C)C)C)CCCCCC	CCCCCCNC(C)C(C)C	0	[]
C(/S(C1C=CC(C)=CC=1)=O)(=C/C2=CC=C(C=C2)Br)Cl	Cc1ccc(S(=O)/C(=C/c2ccc(Br)cc2)Cl)cc1	12	[2, 3, 4, 5, 7, 8, 11, 12, 13, 14, 15, 16]
S(/C(=C/C1=CC=CC=C1)Cl)(C2C=CC(C)=CC=2)(=O)=O	Cc1ccc(S(=O)(=O)/C(=C/c2ccccc2)Cl)cc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16]
[S@@](C1C=CC(C)=CC=1)(=O)CF	Cc1ccc([S@@](=O)CF)cc1	6	[1, 2, 3, 4, 6, 7]
C(/S(=O)C)(=C/C1=CC=C(C=C1)SC)Cl	CSc1ccc(/C=C(Cl)/S(=O)C)cc1	6	[5, 6, 7, 8, 9, 10]
[N+](C1C(C(C#N)O)=CC=CC=1)([O-])=O	[O-][N+](=O)c1ccccc1C(O)C#N	6	[1, 2, 7, 8, 9, 10]
N#C[C@H](C1=CC=C(Cl)C=C1)O	O[C@H](C#N)c1ccc(Cl)cc1	6	[4, 5, 6, 7, 9, 10]
N#CC(C1=CC=C(C)C=C1)O	Cc1ccc(C(O)C#N)cc1	6	[3, 4, 5, 6, 8, 9]
N(C(C1C=CC=CC=1)C)C(CC)C	CCC(C)NC(C)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
N(C(C(C)C)C)CCC1C=CC=CC=1	CC(C)C(C)NCCc1ccccc1	6	[8, 9, 10, 11, 12, 13]
N(CCC1C=CC=CC=1)C(CC)C	CCC(C)NCCc1ccccc1	6	[3, 4, 5, 6, 7, 8]
C1(C(NCCCCCC)C)=CC=CC=C1	CCCCCCNC(C)c1ccccc1	6	[0, 10, 11, 12, 13, 14]
C(NC(C)C)(C1C=CC=CC=1)C(C)C	CC(C)NC(c1ccccc1)C(C)C	6	[5, 6, 7, 8, 9, 10]
C(NC1CCCCC1)(C2C=CC=CC=2)C(C)C	CC(C)C(NC1CCCCC1)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
N(C(C(=O)OC)CC1C=CC=CC=1)C(C(C)C)C	COC(=O)C(Cc1ccccc1)NC(C)C(C)C	6	[7, 8, 9, 10, 11, 12]
#P(C[Se]C1C2C(=CC=CC=2)C=CC=1)(=O)(C3=CC=CC=C3)C4=CC=CC=C4	O=P(C[Se]c1cccc2c1cccc2)(c1ccccc1)c1ccccc1	22	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
#C(N1CCOCC1)(=[Se])C2C=CC(=CC=2)N(C)C	CN(C)c1ccc(C(=[Se])N2CCOCC2)cc1	6	[8, 9, 10, 11, 12, 13]
#C(N1CCOCC1)(=[Se])C2C=CC(Cl)=CC=2	Clc1ccc(C(=[Se])N2CCOCC2)cc1	6	[8, 9, 10, 11, 13, 14]
#C(P(=O)(C1C=CC=CC=1)C2C=CC=CC=2)([Se]C3=CC=CC=C3)Cl	ClC([Se]c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
#[Se]([Se]C1C2C(=CC=CC=2)C=CC=1)C3C4C(=CC=CC=4)C=CC=3	[Se]([Se]c1cccc2ccccc12)c1cccc2ccccc12	20	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
#[Se]([Se]C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	Clc1ccc([Se][Se]c2ccc(Cl)cc2)cc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 14, 15]
#C(C1=CC=C([Se]/C=C/C2C=CC(OC(=O)C)=CC=2)C=C1)(F)(F)F	CC(=O)Oc1ccc(/C=C/[Se]c2ccc(C(F)(F)F)cc2)cc1	12	[1, 2, 3, 4, 8, 9, 10, 11, 16, 17, 18, 19]
C(\S(=O)C)(=C/C1=CC=C(C=C1)Br)Cl	CS(=O)/C(=C\c1ccc(Br)cc1)Cl	6	[5, 6, 7, 8, 9, 10]
#C(C1C=CC([Se]/C=C/C2=CC=C(OC)C=C2)=CC=1)(F)(F)F	COc1ccc(/C=C/[Se]c2ccc(C(F)(F)F)cc2)cc1	12	[1, 2, 3, 4, 8, 9, 10, 11, 14, 15, 16, 17]
#C(=C/C1C=CC(OC)=CC=1)/[Se]C2C=CC=CC=2	COc1ccc(/C=C/[Se]c2ccccc2)cc1	12	[2, 3, 4, 5, 8, 9, 11, 12, 13, 14, 15, 16]
#C(=C/C1C=CC(N(C)C)=CC=1)/[Se]C2=CC=C(C=C2)Cl	CN(C)c1ccc(/C=C/[Se]c2ccc(Cl)cc2)cc1	12	[2, 3, 4, 5, 9, 10, 12, 13, 14, 15, 16, 17]
#C1(SC=CC=1)/C=C/[Se]C2C=CC(Cl)=CC=2	Clc1ccc([Se]/C=C/c2sccc2)cc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 13, 14]
P(C([Si](C)(C)C)F)(=O)(C1=CC=CC=C1)C2=CC=CC=C2	C[Si](C)(C)C(F)P(=O)(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
S(CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2)(=O)(=O)C3C=CC=CC=3	O=P(CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
P(C(C(=O)OCC)F)(=O)(C1=CC=CC=C1)C2=CC=CC=C2	CCOC(=O)C(F)P(=O)(c1ccccc1)c1ccccc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
S(/C(=C/C=C/C1C=CC=CC=1)Cl)(=O)C2=CC=CC=C2	ClC(=C/C=C/c1ccccc1)/S(=O)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
P(=O)(C1C=CC=CC=1)(C2C=CC=CC=2)CSCC3=CC=CC=C3	O=P(CSCc1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22]
[S+](/C=C/C(=O)OC)(C1=CC=C(C)C=C1)[O-]	COC(=O)/C=C/[S+]([O-])c1ccc(C)cc1	6	[7, 8, 9, 10, 12, 13]
P(C(C(=O)OC)O)(=O)(C1=CC=CC=C1)C2=CC=CC=C2	COC(=O)C(O)P(=O)(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
#N1(C(=[Se])CCC)CCOCC1	CCCC(=[Se])N1CCOCC1	0	[]
P(C(SC)OCC)(=O)(C1=CC=CC=C1)C2=CC=CC=C2	CCOC(SC)P(=O)(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
#C(N1CCOCC1)(=[Se])C2C=CC(C)=CC=2	Cc1ccc(C(=[Se])N2CCOCC2)cc1	6	[8, 9, 10, 11, 13, 14]
#C(N1CCOCC1)(=[Se])C2C=CC(OC)=CC=2	COc1ccc(C(=[Se])N2CCOCC2)cc1	6	[8, 9, 10, 11, 14, 15]
#C(N1CCOCC1)(=[Se])C2C=CC(SC)=CC=2	CSc1ccc(C(=[Se])N2CCOCC2)cc1	6	[8, 9, 10, 11, 14, 15]
C1(C(NCCC2=CC=CC=C2)C)=CC=CC=C1	CC(NCCc1ccccc1)c1ccccc1	12	[0, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16]
C1([C@@H]([C@H](I)[C@H](O1)C)O)=O	C[C@H]1OC(=O)[C@@H](O)[C@H]1I	0	[]
C(/[S@](C1=CC=C(C)C=C1)=O)(=C/C2C=CC(C)=CC=2)F	Cc1ccc(/C=C(F)/[S@](=O)c2ccc(C)cc2)cc1	12	[2, 3, 4, 5, 7, 8, 11, 12, 13, 14, 16, 17]
C(/[S@](C1=CC=C(C=C1)C)=O)(=C/C2C(Cl)=CC=CC=2)F	Cc1ccc([S@](=O)/C(=C/c2c(Cl)cccc2)F)cc1	12	[2, 3, 4, 5, 6, 7, 11, 12, 14, 15, 16, 17]
S(/C(=C/C1C=CC=CC=1)F)(C2C=CC(C)=CC=2)(=O)=O	Cc1ccc(S(=O)(=O)/C(=C/c2ccccc2)F)cc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16]
S(/C=C/C1C(C)=CC=CC=1)(=O)C2=CC=CC=C2	Cc1ccccc1/C=C/S(=O)c1ccccc1	12	[3, 4, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
S(/C=C/C1=CC=C(OC)C=C1)(=O)C	COc1ccc(/C=C/S(=O)C)cc1	6	[3, 4, 5, 6, 9, 10]
S(/C=C/C=C/C1C=CC=CC=1)(=O)C	CS(=O)/C=C/C=C/c1ccccc1	6	[5, 6, 7, 8, 9, 10]
[N+](C1C=CC(/C=C/S(=O)C2=CC=CC=C2)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(/C=C/S(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 13, 14, 15, 16]
S(/C=C/C1C=CC(OC)=CC=1)(=O)C2=CC=CC=C2	COc1ccc(/C=C/S(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 9, 10, 12, 13, 14, 15, 16, 17]
S(/C=C/C1C=CC(=CC=1)Cl)(=O)C2=CC=CC=C2	Clc1ccc(/C=C/S(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
S(/C=C/C1=CC=CC=C1)(=O)C2=CC=CC=C2	O=S(/C=C/c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
N1=NC2C=CC=CC(S1)=2	s1nnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=COC(=O)C=C1)C(=O)O	OC(=O)c1coc(=O)cc1	6	[0, 1, 2, 3, 5, 6]
C1(=C(C(=O)O)OC=C1)C(=O)O	OC(=O)c1occc1C(=O)O	5	[0, 1, 5, 6, 7]
N1N(C2C=CC(=CC(N=1)=2)Cl)N	Nn1nnc2cc(Cl)ccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(NN=C1CC#N)N)C#N	Nc1[nH]nc(CC#N)c1C#N	5	[0, 1, 2, 3, 4]
S1(NC2C=CC=CC(N1)=2)(=O)=O	O=S1(=O)Nc2ccccc2N1	6	[2, 3, 4, 5, 6, 7]
N1N(C2C=CC=CC(N=1)=2)N	Nn1nnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(OC(C)=CC=1)C(=O)O	Cc1oc(C(=O)O)cc1	5	[0, 1, 2, 4, 5]
C1(C(=O)O)=C(OC=C1)C	Cc1occc1C(=O)O	5	[0, 4, 5, 6, 7]
C1(C(=O)NC)OC=CC=1	CNC(=O)c1occc1	5	[0, 5, 6, 7, 8]
C1(C(=O)NC)SC=CC=1	CNC(=O)c1sccc1	5	[0, 5, 6, 7, 8]
C1(C(=O)NC)=CSC=C1	CNC(=O)c1cscc1	5	[0, 5, 6, 7, 8]
C1(NC2C=C(Cl)C=CC(N1)=2)=O	Clc1ccc2[nH]c(=O)[nH]c2c1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(N=NNN=1)C2=C(Cl)C=CC=C2	Clc1ccccc1c1n[nH]nn1	11	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
C1(=C(SC(=C1C)C#N)N)C#N	Cc1c(C#N)sc(N)c1C#N	5	[0, 1, 2, 3, 4]
N#CC1N=C(C)C=CC=1	Cc1cccc(C#N)n1	6	[2, 3, 4, 6, 7, 8]
C1(NC2C=CC=CC(N1)=2)=O	O=c1[nH]c2ccccc2[nH]1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
[N+]1(C(=NC2C=CC=CC(N=1)=2)N)[O-]	Nc1nc2ccccc2n[n+]1[O-]	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N(C2=CC=CC=C(N1)2)N)=O	Nn1c(=O)[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(C=CC(=C1)Cl)CO)N	Nc1cc(Cl)ccc1CO	6	[0, 1, 2, 3, 4, 5]
N1=C(C=CC(NC(=O)C)=C1)O	CC(=O)Nc1ccc(O)nc1	6	[0, 1, 2, 3, 4, 9]
C1(=C(C=C(S1)C)C)C(=O)O	Cc1sc(C(=O)O)c(C)c1	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1)C)C)C(=O)O	Cc1sc(C)c(C(=O)O)c1	5	[0, 1, 2, 3, 4]
N1C(=C(N)C=CC=1C)C	Cc1ccc(N)c(C)n1	6	[0, 1, 2, 4, 5, 6]
C1(N=C(C=C(N=1)CC)C)N	CCc1cc(C)nc(N)n1	6	[0, 1, 2, 3, 4, 5]
N1=NNC(=N1)C2C=CC(=CC=2)C	Cc1ccc(c2[nH]nnn2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1(N=C2C=CC=CC(=C1C)2)N	Cc1n(N)nc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(NC1=C(SC)C=CC=C1)(=O)N	CSc1ccccc1NC(=O)N	6	[2, 3, 6, 7, 8, 9]
C1(=CN(C2C=CC=CC=2)N=C1C)C(=O)Cl	Cc1nn(c2ccccc2)cc1C(=O)Cl	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C12N=C(C=C(C=1C=CC=C2C)C)N	Cc1cccc2c(C)cc(N)nc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(NC1C(C=O)=CN=CC=1)(OC(C)(C)C)=O	O=Cc1cnccc1NC(=O)OC(C)(C)C	6	[2, 3, 6, 7, 8, 9]
N(C(C1=CC=C(C)C=C1)=N)C2=NC=CC=N2	Cc1ccc(C(=N)Nc2ncccn2)cc1	12	[2, 3, 4, 5, 7, 8, 10, 11, 12, 13, 14, 15]
C1(SC(SC)=C(C=1N)C#N)C(=O)C2=CC=CC=C2	CSc1sc(C(=O)c2ccccc2)c(N)c1C#N	11	[0, 1, 2, 5, 6, 12, 13, 14, 15, 16, 17]
C(NC1N=CC=CC=1)(=O)CC2=CC=CC=C2	O=C(Cc1ccccc1)Nc1ncccc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
[N+]1(=C(C(=[N+]([O-])C2=C1C=CC=C2)C#N)N)[O-]	Nc1[n+]([O-])c2ccccc2[n+]([O-])c1C#N	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(=NN(C2=CC=CC=C2)C(N1)=S)C(=O)O	OC(=O)c1[nH]c(=S)n(c2ccccc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1=C(NN=C1O)C2C=CC=CC=2	Oc1n[nH]c(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
N1(C(C=NC2=C1C=CC=C2)=O)C	Cn1c(=O)cnc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(C=CC2=C1C=CC=C2)=O)N	Nn1c(=O)ccc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(NC2C=CC=CC(C1C)=2)=O	CC1C(=O)Nc2ccccc12	6	[2, 3, 4, 5, 6, 7]
N1C(CC2=C1C=CC(OC)=C2)=O	COc1ccc2NC(=O)Cc2c1	6	[3, 4, 5, 6, 7, 10]
N1(C(C2C=CC=CC(C1O)=2)=O)C	CN1C(O)c2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
C1(NC2C=CC=CC(C(O1)C)=2)=O	CC1OC(=O)Nc2ccccc12	6	[2, 3, 4, 5, 6, 7]
N1(N=C(C2C=CC=CC(C1=O)=2)C)N	Cc1nn(N)c(=O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(=O)N)C2=C(C=CC=C2)CC1	NC(=O)N1CCc2ccccc12	6	[4, 5, 6, 7, 8, 9]
C1(=C(C(C(=O)N)=C(S1)SC)N)C(=O)OCC	CCOC(=O)c1sc(SC)c(C(=O)N)c1N	5	[0, 1, 2, 6, 7]
N1C(C(=O)O)=CC=C2C=1C=CC=C2	OC(=O)c1nc2ccccc2cc1	10	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12]
C12C(N)=CC=CC=1C=CC=C2Br	Nc1cccc2c1c(Br)ccc2	10	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10]
[N+](C1=C2C(N)=CC=CC2=CC=C1)([O-])=O	Nc1cccc2cccc([N+](=O)[O-])c12	10	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11]
[N+]1(C(=CC2C=CC=CC(C=1)=2)C)[O-]	Cc1cc2ccccc2c[n+]1[O-]	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N(C2C=CC=CC(N1N)=2)C(=C)C)=O	CC(=C)n1c(=O)n(N)c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(NC1=C(Br)C=NC=C1)(OC(C)(C)C)=O	CC(C)(C)OC(=O)Nc1ccncc1Br	6	[2, 3, 5, 6, 7, 8]
N1=C(C(CC2C=CC=CC=2)C(N1)=O)C3=CC=CC=C3	O=C1NN=C(c2ccccc2)C1Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1(C(=C(OC)C=CC=1C=O)OC)OCC2=CC=CC=C2	COc1ccc(C=O)c(OCc2ccccc2)c1OC	12	[0, 1, 2, 5, 6, 7, 14, 15, 16, 17, 18, 19]
N1=C(C=NC2=C1C=CC=C2)C3=CC=C(O)C=C3	Oc1ccc(c2nc3ccccc3nc2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16]
N1C(=CN=C2C=1C=CC=C2)C3C=CC(C(=O)O)=CC=3	OC(=O)c1ccc(c2cnc3ccccc3n2)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18]
N1=C(C2=C(C=C(C=C2)O)C)C=NC3=C1C=CC=C3	Cc1cc(O)ccc1c1nc2ccccc2nc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17]
C(N(C1CCCCC1)C)(C2C=CC(N)=CC=2)=O	CN(C1CCCCC1)C(=O)c1ccc(N)cc1	6	[9, 10, 11, 12, 14, 15]
O(C1C=C(C)C=CC=1)C2C=CC(=CC=2)N	Cc1cccc(Oc2ccc(N)cc2)c1	12	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(OC2=CC=C(C=C2)N)=C(C)C=CC=C1	Cc1ccccc1Oc1ccc(N)cc1	12	[0, 2, 3, 4, 5, 6, 7, 9, 11, 12, 13, 14]
C(NC1=CC=C(C=C1)CC2=CC=NC=C2)(=O)CCC(=O)O	OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(OC2C=CC(=CC=2)N)C3=C(C=CC=C3)C=CC=1	Nc1ccc(Oc2cccc3ccccc23)cc1	16	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17]
S(NC1C=C(O)C(=CC=1)C=O)(=O)(=O)C2C=CC=CC=2	Oc1cc(NS(=O)(=O)c2ccccc2)ccc1C=O	12	[2, 3, 4, 6, 7, 8, 13, 14, 15, 16, 17, 18]
N1(C(SC(\C1=O)=C/C2=CC=C(C=O)C=C2)=S)C	CN1C(=S)SC(=C/c2ccc(C=O)cc2)/C1=O	6	[7, 8, 9, 10, 13, 14]
N1(C(SC(\C1=O)=C/C2C=CC(C=O)=CC=2)=S)CC=C	C=CCN1C(=S)SC(=C/c2ccc(C=O)cc2)/C1=O	6	[7, 8, 9, 10, 13, 14]
C1(C(=CN(N=1)CC(=O)O)Cl)[N+]([O-])=O	[O-][N+](=O)c1nn(CC(=O)O)cc1Cl	5	[0, 1, 2, 3, 4]
C1(N=CN(N=1)CC(=O)O)[N+]([O-])=O	[O-][N+](=O)c1ncn(CC(=O)O)n1	5	[0, 1, 2, 3, 4]
C1(N=CN(N=1)CC2C=CC(C(=O)O)=CC=2)[N+]([O-])=O	[O-][N+](=O)c1ncn(Cc2ccc(C(=O)O)cc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 13, 14]
C1([N+]([O-])=O)=CN(CC2C=C(C(=O)O)C=CC=2)N=C1	[O-][N+](=O)c1cnn(Cc2cccc(C(=O)O)c2)c1	11	[0, 4, 5, 7, 8, 9, 13, 14, 15, 16, 17]
N1(N=CC(=C1)Cl)CC2C=C(C(=O)O)C=CC=2	OC(=O)c1cccc(Cn2ncc(Cl)c2)c1	11	[0, 1, 2, 3, 4, 7, 8, 9, 13, 14, 15]
C1([N+]([O-])=O)=NN(CC2C=C(C(=O)O)C=CC=2)C=C1	[O-][N+](=O)c1nn(Cc2cccc(C(=O)O)c2)cc1	11	[0, 4, 5, 7, 8, 9, 13, 14, 15, 16, 17]
C1(N=CN(N=1)CC2C=C(C(=O)O)C=CC=2)[N+]([O-])=O	[O-][N+](=O)c1ncn(Cc2cccc(C(=O)O)c2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 12, 13, 14]
N1(N=C(C)C=C1C)CC2C=C(C(=O)O)C=CC=2	Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1	11	[0, 1, 2, 4, 5, 8, 9, 10, 14, 15, 16]
C1([N+]([O-])=O)=NN(CC2C=CC(C(=O)O)=CC=2)C=C1	[O-][N+](=O)c1ccn(Cc2ccc(C(=O)O)cc2)n1	11	[0, 4, 5, 7, 8, 9, 10, 14, 15, 16, 17]
N1(N=C(C)C(=C1C)Br)CC(=O)O	Cc1nn(CC(=O)O)c(C)c1Br	5	[0, 1, 2, 4, 5]
N1(N=C(C)C(=C1C)Cl)CC(=O)O	Cc1nn(CC(=O)O)c(C)c1Cl	5	[0, 1, 2, 4, 5]
C1(=NN(CC(=O)O)C(=C1Br)C)C(F)(F)F	Cc1n(CC(=O)O)nc(C(F)(F)F)c1Br	5	[0, 1, 2, 7, 8]
C1(=NN(CC(=O)O)C(=C1)C)C(F)(F)F	Cc1cc(C(F)(F)F)nn1CC(=O)O	5	[0, 1, 2, 7, 8]
C1(C=C(N=C2C=1C=CC=C2)C3OC=CC=3)C(=O)O	OC(=O)c1cc(c2occc2)nc2ccccc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(SC2C=C(C)C=CC(C=1Cl)=2)C(=O)O	Cc1ccc2c(Cl)c(C(=O)O)sc2c1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(=C(C=CC(=C1)C=O)OC)COC2C=CC(=CC=2)F	COc1c(COc2ccc(F)cc2)cc(C=O)cc1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 17]
C1(=C(C=CC(=C1)C=O)OC)COC2C=CC(C#N)=CC=2	COc1c(COc2ccc(C#N)cc2)cc(C=O)cc1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 18, 19]
C1(=C(C=CC(=C1)C=O)OC)COC2C=CC(CC)=CC=2	CCc1ccc(OCc2cc(C=O)ccc2OC)cc1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 18, 19]
C1(=C(C=CC(=C1)C=O)OC)COC2C=C(C)C(=CC=2)Cl	COc1ccc(C=O)cc1COc1ccc(Cl)c(C)c1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 16, 17, 18]
C1(=C(C=CC(=C1)C=O)OC)CSCC2OC=CC=2	COc1ccc(C=O)cc1CSCc1occc1	11	[0, 1, 2, 3, 4, 5, 13, 14, 15, 16, 17]
C1(=C(C=CC(=C1)C=O)OC)CSC2C=CC(C)=CC=2	COc1ccc(C=O)cc1CSc1ccc(C)cc1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 17, 18]
C1([N+]([O-])=O)=CN(CC2=C(C=CC(=C2)C=O)OC)N=C1	COc1ccc(C=O)cc1Cn1ncc([N+](=O)[O-])c1	11	[0, 4, 5, 7, 8, 9, 10, 11, 12, 17, 18]
C1(=C(SC(=C1C)C)N)C(=O)OC	COC(=O)c1c(C)c(C)sc1N	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1C)C)N)C(=O)N	Cc1sc(N)c(C(=O)N)c1C	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1C)C)N)C#N	Cc1sc(N)c(C#N)c1C	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1C)C(=O)OC)N)C(=O)OC	COC(=O)c1sc(N)c(C(=O)OC)c1C	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCC2)N)C(=O)OC	COC(=O)c1c(N)sc2CCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCCC2)N)C(OC(C)C)=O	CC(C)OC(=O)c1c(N)sc2CCCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCC(C)C2)N)C(=O)N	CC1CCc2c(sc(N)c2C(=O)N)C1	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCC(CC)C2)N)C(=O)OC	CCC1CCc2c(sc(N)c2C(=O)OC)C1	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCCCC2)N)C(=O)OC	COC(=O)c1c(N)sc2CCCCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCCCC2)N)C(=O)N	NC(=O)c1c(N)sc2CCCCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCCCCC2)N)C#N	Nc1sc2CCCCCCc2c1C#N	5	[0, 1, 2, 3, 4]
C1(=C(SC2=C1CCC2)N)C(=O)OCCC	CCCOC(=O)c1c(N)sc2CCCc12	5	[0, 1, 2, 3, 4]
C1(=C(SC(=C1C)C(=O)OC)N)C#N	COC(=O)c1sc(N)c(C#N)c1C	5	[0, 1, 2, 3, 4]
N1C(C2=C(C=C(C=C2)Cl)Cl)=CSC=1N	Nc1scc(c2ccc(Cl)cc2Cl)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 10, 11, 12]
C1([N+]([O-])=O)C(=CNN=1)Cl	[O-][N+](=O)c1n[nH]cc1Cl	5	[0, 4, 5, 6, 7]
C1([N+]([O-])=O)C(=CNN=1)Br	[O-][N+](=O)c1n[nH]cc1Br	5	[0, 4, 5, 6, 7]
[N+](C1C=C2N=C(NC3C=CC=CC=3)C(=NC(=CC=1)2)NC4=CC=CC=C4)([O-])=O	[O-][N+](=O)c1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1	22	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24]
N1(CSCC1)CCS	SCCN1CCSC1	0	[]
N1(C(N(C(C)=C(C1=O)CO)C)=O)C	Cn1c(=O)n(C)c(=O)c(CO)c1C	6	[0, 1, 2, 3, 5, 6]
C1(N=C(OC)N=C(N=1)OC)OC2=CC=C(C=O)C=C2	COc1nc(OC)nc(Oc2ccc(C=O)cc2)n1	12	[0, 1, 2, 5, 6, 7, 11, 12, 13, 14, 17, 18]
S(OC1=CC=C(C=O)C=C1)(=O)(=O)CC2C=CC=CC=2	O=Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1	12	[2, 3, 4, 5, 8, 9, 13, 14, 15, 16, 17, 18]
[N+](C1=CC(N=C=S)=CC=C1)([O-])=O	[O-][N+](=O)c1cccc(N=C=S)c1	6	[1, 2, 3, 7, 8, 9]
[N+](C1=CC(N=C=S)=C(C=C1)C)([O-])=O	Cc1ccc([N+](=O)[O-])cc1N=C=S	6	[1, 2, 3, 7, 8, 9]
C(OC1=CC=C(OC)C=C1)(=O)N	COc1ccc(OC(=O)N)cc1	6	[2, 3, 4, 5, 8, 9]
N(/C#N)=C(/NC1C=CC(Cl)=CC=1)N	NC(=N/C#N)/Nc1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
N1=CNC=C1CCCN	NCCCc1nc[nH]c1	5	[0, 1, 2, 3, 4]
N1=CNC=C1CCCNC(=N)N	NC(=N)NCCCc1nc[nH]c1	5	[0, 1, 2, 3, 4]
N1=CNC=C1CCCNC(=S)NC	CNC(=S)NCCCc1nc[nH]c1	5	[0, 1, 2, 3, 4]
N1C(=CN=C1)Br	Brc1[nH]cnc1	5	[0, 1, 2, 3, 4]
N1C(=C(C)NC=1C)C	Cc1[nH]c(C)c(C)n1	5	[0, 1, 2, 4, 5]
C1(N=CNC=1C)CSC	CSCc1nc[nH]c1C	5	[0, 1, 2, 3, 4]
C1(=NC=CN1)N	Nc1[nH]ccn1	5	[0, 1, 2, 3, 4]
N1=CNC(=C1)CC(C(=O)OC)N	COC(=O)C(N)Cc1[nH]cnc1	5	[0, 1, 2, 3, 4]
C(=S)(OC1=CC=C(C)C=C1)N	Cc1ccc(OC(=S)N)cc1	6	[3, 4, 5, 6, 8, 9]
C(=S)(OC1=CC=C(C=C1)Cl)N	NC(=S)Oc1ccc(Cl)cc1	6	[3, 4, 5, 6, 7, 8]
C(=S)(OC1=CC=CC=C1)N	NC(=S)Oc1ccccc1	6	[3, 4, 5, 6, 7, 8]
S(SC1=CC=NC=C1)C2=CC=NC=C2	n1ccc(SSc2ccncc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1C=CC(C(=O)CCl)=CC=1)([O-])=O	[O-][N+](=O)c1ccc(C(=O)CCl)cc1	6	[1, 2, 3, 4, 9, 10]
N1C(C(=O)O)CSC1=O	OC(=O)C1CSC(=O)N1	0	[]
C1(C(=O)O)=C(C=C(C=C1)O)C	Cc1cc(O)ccc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
S(OC1C(Cl)=CC=CC=1)(=O)(=O)CC2C=CC=CC=2	Clc1ccccc1OS(=O)(=O)Cc1ccccc1	12	[2, 3, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
S(=O)(=O)(CC1=CC=CC=C1)O	OS(=O)(=O)Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
N1C(=NC(OC)=CC=1OC)O	COc1cc(OC)nc(O)n1	6	[0, 1, 2, 3, 6, 7]
C(C1C(=CC=CC=1C)C)(=O)O	Cc1cccc(C)c1C(=O)O	6	[1, 2, 3, 4, 5, 6]
C(N1CCCCC1)(=O)N	NC(=O)N1CCCCC1	0	[]
N1=CNC(=C1)C	Cc1[nH]cnc1	5	[0, 1, 2, 3, 4]
C1(C(CN(CC1C)C)C)(C#C)O	CC1CN(C)CC(C)C1(O)C#C	0	[]
N1(CCC(CC1)(CC(=C)C)O)CC	CCN1CCC(O)(CC(=C)C)CC1	0	[]
N1C(C2OC=CC=2)CC(O)CC31CCCCC3	OC1CC(c2occc2)NC2(CCCCC2)C1	5	[2, 3, 4, 5, 6]
N1C(=C(C#N)C(=NC=1N)SC)[S-]	CSc1nc(N)nc([S-])c1C#N	6	[0, 1, 2, 5, 6, 7]
C1(=C(C2C(=CC(=NC(S1)=2)C)C)N)C(=O)O	Cc1cc(C)c2c(N)c(C(=O)O)sc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=C(C(Br)=NS1)C(C)=CC(=N2)C	Cc1cc(C)c2c(Br)nsc2n1	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
C(C1C=C2N=CC=NC(=CC=1)2)(=O)O	OC(=O)c1ccc2nccnc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1=C(SC2=C1CCCC2)N	Nc1sc2CCCCc2n1	5	[0, 1, 2, 3, 4]
N1=C(C(C#N)=CN=C1C)N	Cc1ncc(C#N)c(N)n1	6	[0, 1, 2, 5, 6, 7]
C1(=C(OC(=N1)C)N)C#N	Cc1oc(N)c(C#N)n1	5	[0, 1, 2, 3, 4]
C12N=CC=NC=1C=CC(=C2)C=O	O=Cc1ccc2nccnc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(C=C(C=1N)C#N)C#N)[S-]	Nc1nc([S-])c(C#N)cc1C#N	6	[0, 1, 2, 3, 4, 5]
C12=C(C(N)=C(S1)C#N)C(C)=CC(=N2)C	Cc1cc(C)c2c(N)c(C#N)sc2n1	9	[0, 1, 2, 4, 5, 8, 10, 11, 12]
N1C(=C(C#N)C(NC=1N)=S)SC	CSc1nc(N)[nH]c(=S)c1C#N	6	[0, 1, 2, 5, 6, 7]
C1(SC2=NC(C)=CC=C(C=1N)2)C(=O)N	Cc1ccc2c(N)c(C(=O)N)sc2n1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(SC2=NC(C)=CC=C(C=1N)2)C(=O)OC	COC(=O)c1sc2nc(C)ccc2c1N	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
N1=C(C(C#N)=CC2=C1CCC2)SCC	CCSc1nc2CCCc2cc1C#N	6	[0, 1, 2, 5, 6, 7]
C1(SC2N=C3CCCC(=CC(C=1N)=2)3)C(=O)N	NC(=O)c1sc2nc3CCCc3cc2c1N	9	[0, 1, 2, 3, 4, 8, 9, 10, 11]
C1(SC2=NC3CCCCC(C=C(C=1N)2)=3)C(=O)N	NC(=O)c1sc2nc3CCCCc3cc2c1N	9	[0, 1, 2, 3, 4, 9, 10, 11, 12]
C12C(SC(=C1N)C#N)=NC3=C(C=2)CCCC3	Nc1c(C#N)sc2nc3CCCCc3cc12	9	[0, 1, 2, 3, 4, 8, 9, 10, 11]
C1(=C(N=C(C(=C1C)C)C)SCC(=O)O)C#N	Cc1nc(SCC(=O)O)c(C#N)c(C)c1C	6	[0, 1, 2, 3, 4, 5]
C12=C(C3C=CC(=NC(S1)=3)C)NC(C=C2O)=O	Cc1ccc2c3[nH]c(=O)cc(O)c3sc2n1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
C1(C(=NC(=CC=1C)C)SCC2=CN=CC=C2)C#N	Cc1cc(C)c(C#N)c(SCc2cccnc2)n1	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
C1(C(C#N)=CC=C(N=1)C)SCC2=CN=CC=C2	Cc1ccc(C#N)c(SCc2cccnc2)n1	12	[0, 1, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
C1(=C(C(F)(F)F)C=C(N=C1SCC=C)C)C#N	Cc1cc(C(F)(F)F)c(C#N)c(SCC=C)n1	6	[0, 1, 6, 7, 8, 9]
C1(C(=NC(C)=CC=1C(F)(F)F)SCC2=CN=CC=C2)C#N	Cc1cc(C(F)(F)F)c(C#N)c(SCc2cccnc2)n1	12	[0, 1, 2, 3, 5, 6, 13, 14, 15, 16, 17, 18]
C1(C(=C(C(F)(F)F)C=C(N=1)C)C#N)S(=O)(=O)C	Cc1cc(C(F)(F)F)c(C#N)c(S(=O)(=O)C)n1	6	[0, 1, 2, 7, 8, 9]
C1(C(=NC(=C(C=1)C)CC)SCC=C)C#N	CCc1nc(SCC=C)c(C#N)cc1C	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC(=C(C=1)C)CC)SCC2=CN=CC=C2)C#N	CCc1nc(SCc2cccnc2)c(C#N)cc1C	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16]
C1(S(=O)(=O)C)=NC(=C(C)C=C1C#N)CC	CCc1nc(S(=O)(=O)C)c(C#N)cc1C	6	[0, 5, 6, 7, 9, 10]
C12=C(OCC1=O)C=C(C=C2)OC	COc1ccc2C(=O)COc2c1	6	[0, 1, 6, 7, 8, 9]
N1=C(CC(N1)=O)C(C)(C)C	CC(C)(C)C1=NNC(=O)C1	0	[]
N1NC(O)=CC=1COC	COCc1cc(O)[nH]n1	5	[0, 1, 2, 4, 5]
C1(C(NC(=C(C=1)C)CC)=S)C#N	CCc1[nH]c(=S)c(C#N)cc1C	6	[0, 1, 2, 3, 4, 5]
C12=C(C(C)=CC(=N1)C)C(OC)=CS2	COc1csc2nc(C)cc(C)c12	9	[0, 1, 2, 4, 5, 6, 8, 11, 12]
C12=C(C3=C(C=C(N=C(S1)3)C)C)N=CNC2=O	Cc1cc(C)c2c(sc3c(=O)[nH]cnc23)n1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14]
C1(S(=O)(=O)C)C(=C(C)C=C(N=1)C)C#N	Cc1cc(C)c(C#N)c(S(=O)(=O)C)n1	6	[0, 5, 6, 8, 9, 10]
C12=C(C3C=CC(=NC(S1)=3)C)N=CNC2=O	Cc1ccc2c(sc3c(=O)[nH]cnc23)n1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
C1(C(C#N)=CC=C(N=1)C)SC	CSc1nc(C)ccc1C#N	6	[0, 1, 4, 5, 6, 7]
C12=C(SC=C1N)N=C(C)C=C2C(F)(F)F	Cc1cc(C(F)(F)F)c2c(N)csc2n1	9	[0, 1, 2, 3, 4, 6, 7, 9, 10]
C1(S(=O)(=O)C)=NC2=C(CCCC2)C=C1C#N	CS(=O)(=O)c1nc2CCCCc2cc1C#N	6	[0, 5, 6, 7, 12, 13]
C1(C(=NC(=C(C=1)C)CC)SCC(=O)O)C#N	CCc1nc(SCC(=O)O)c(C#N)cc1C	6	[0, 1, 2, 3, 4, 5]
N1=C(C(C#N)=CC=C1C2C=NC=CC=2)SCC#N	N#CCSc1nc(c2cccnc2)ccc1C#N	12	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(S(=O)(=O)C)=NC(C23CC4CC(C2)CC(C3)C4)=CC=C1C#N	CS(=O)(=O)c1nc(C23CC4CC(CC(C4)C2)C3)ccc1C#N	6	[0, 5, 6, 17, 18, 19]
C1(S(=O)(=O)C)=NC(C2SC=CC=2)=CC=C1C#N	CS(=O)(=O)c1nc(c2sccc2)ccc1C#N	11	[0, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C1(=C(ON=C1)N)C#N	Nc1oncc1C#N	5	[0, 1, 2, 3, 4]
N1=C(C(C#N)=CN=C1SC)N	CSc1ncc(C#N)c(N)n1	6	[0, 1, 2, 5, 6, 7]
N1=C(C(C#N)=C(N=C1N)SC)SCC#N	CSc1nc(N)nc(SCC#N)c1C#N	6	[0, 1, 2, 5, 6, 7]
C1(NN=CC=1)C2=CC=C(C=C2)Cl	Clc1ccc(c2[nH]ncc2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C(C(=C(C)N=C1C2=CC=CC=C2)Cl)=O	Cc1nc(c2ccccc2)[nH]c(=O)c1Cl	12	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=C(C=CS1)CN)C(C2C=CC(=CC=2)Cl)O	NCc1ccsc1C(O)c1ccc(Cl)cc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
C(C1C=CC(C(C)(C)C)=CC=1)(C2=NC=CC=C2)N	CC(C)(C)c1ccc(C(N)c2ncccc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 13, 14, 15, 16]
C(C1=CC=C(C=C1)F)(CNC(C)(C)C)=O	CC(C)(C)NCC(=O)c1ccc(F)cc1	6	[1, 2, 3, 4, 5, 6]
C(C1=CC=C(C(C2C=CC=CC=2)N)C=C1)(F)(F)F	NC(c1ccccc1)c1ccc(C(F)(F)F)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 13, 14]
C1(C=C2OCOC(=CC=1)2)C(C3C=CC=CC=3)N	NC(c1ccccc1)c1cc2OCOc2cc1	12	[0, 1, 2, 6, 7, 8, 10, 11, 12, 13, 14, 15]
C(C1=CC=C(C=C1)F)(C2=CC=C(C=C2)F)CN	NCC(c1ccc(F)cc1)c1ccc(F)cc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C(C1=CC=C(C=C1)F)(C2=CC=C(C=C2)Cl)N	NC(c1ccc(F)cc1)c1ccc(Cl)cc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1(C(OCC(=O)O)=CC=C(C=1)C=O)OCC	CCOc1cc(C=O)ccc1OCC(=O)O	6	[0, 1, 7, 8, 9, 10]
N1(C2=C(C(=O)O)C=CC=C2)C(=CC=C1C)C	Cc1ccc(C)n1c1ccccc1C(=O)O	11	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13]
N1(C(=CC=C1C)C)CC2C=CC(C(=O)O)=CC=2	Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 15, 16]
N1(C(=CC=C1C)C)C2C=CC(=CC=2)N	Cc1ccc(C)n1c1ccc(N)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1(C(=CC=C1C)C)C2=C(N)C=CC=C2	Cc1ccc(C)n1c1ccccc1N	11	[0, 1, 2, 3, 4, 7, 8, 10, 11, 12, 13]
N1(C2=CC(N)=CC=C2OC)C(=CC=C1C)C	COc1ccc(N)cc1n1c(C)ccc1C	11	[0, 1, 2, 3, 5, 6, 7, 10, 11, 12, 13]
N1(C(C(=O)O)CC2NC=NC=2)C(=CC=C1C)C	Cc1ccc(C)n1C(Cc1[nH]cnc1)C(=O)O	10	[0, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1(C(SCC1=O)C2=CC=C(OC)C=C2)C3C=C(C(=O)O)C=CC=3	COc1ccc(C2SCC(=O)N2c2cc(C(=O)O)ccc2)cc1	12	[6, 7, 8, 9, 12, 13, 14, 15, 16, 20, 21, 22]
C(NC1C=CC(=CC=1)N)(=O)C(C)C	CC(C)C(=O)Nc1ccc(N)cc1	6	[2, 3, 4, 5, 6, 7]
S1C(=NN=C1N)C(C)C	CC(C)c1sc(N)nn1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1CCOC)N	COCCc1sc(N)nn1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1CC2=CC=CC=C2)N	Nc1sc(Cc2ccccc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
S1C(=NN=C1CC2=CC=C([N+]([O-])=O)C=C2)N	Nc1sc(Cc2ccc([N+](=O)[O-])cc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 13, 14]
S1C(=NN=C1N)C(C2=CC=CC=C2)C	CC(c1ccccc1)c1sc(N)nn1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C1(SC(N)=NN=1)C2C(F)=CC=CC=2	Nc1sc(c2ccccc2F)nn1	11	[0, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12]
S1C(=NN=C1CCC2=CC=CC=C2)N	Nc1sc(CCc2ccccc2)nn1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
S1C(=NN=C1CSCC2=CC=CC=C2)N	Nc1sc(CSCc2ccccc2)nn1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
S1C(=NN=C1N)C2CCCCC2	Nc1sc(C2CCCCC2)nn1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1CC2=C(F)C=CC=C2)N	Nc1sc(Cc2ccccc2F)nn1	11	[0, 1, 2, 3, 4, 6, 7, 9, 10, 11, 12]
S1C(=NN=C1CC2C=CC(=CC=2)F)N	Nc1sc(Cc2ccc(F)cc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
S1C(=NN=C1N)C2=CC3OCOC(C=C2)=3	Nc1sc(c2cc3OCOc3cc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 12, 13, 14]
S1C(=NN=C1N)SCC2C(F)=CC=CC=2	Nc1sc(SCc2ccccc2F)nn1	11	[0, 1, 2, 3, 4, 8, 9, 11, 12, 13, 14]
S1C(=NN=C1N)SCC2=CC=C(F)C=C2	Nc1sc(SCc2ccc(F)cc2)nn1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 13, 14]
S1C(=NN=C1/C=C/C2OC=CC=2)N	Nc1sc(/C=C/c2occc2)nn1	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
C1(SC(N)=NN=1)C2SC=CC=2	Nc1sc(c2sccc2)nn1	10	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10]
S1C(=NN=C1CC2=CC=C(C=C2)OC)N	COc1ccc(Cc2sc(N)nn2)cc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(SC(N)=NN=1)C2C(OC)=CC=CC=2	COc1ccccc1c1sc(N)nn1	11	[0, 1, 2, 4, 5, 6, 7, 10, 11, 12, 13]
S1C(=NN=C1N)C2C=C(OC)C=CC=2	COc1cccc(c2sc(N)nn2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 11, 12, 13]
S1C(=NN=C1COC2=CC=CC=C2)N	Nc1sc(COc2ccccc2)nn1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
S1C(=NN=C1N)C2=CC=C(C(=O)O)C=C2	Nc1sc(c2ccc(C(=O)O)cc2)nn1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 13, 14]
S1C(=NN=C1CC2CC2)N	Nc1sc(CC2CC2)nn1	5	[0, 1, 2, 3, 4]
C1(=NC(N2CCCC2)=CC(=N1)Cl)N3CCCC3	Clc1cc(N2CCCC2)nc(N2CCCC2)n1	6	[0, 1, 2, 8, 9, 10]
N1=C(C(N)=CC(=N1)S)N	Nc1cc(S)nnc1N	6	[0, 1, 2, 4, 5, 6]
N1N=C(C=C(C=1)N)N	Nc1cnnc(N)c1	6	[0, 1, 2, 3, 4, 5]
C12=C(NC=N1)N=NC=C2O	Oc1cnnc2[nH]cnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(=C2C=NN=CC(=NC=1O)2)O	Oc1nc(O)c2cnncc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(C=NN1C=NN=2)O)N	Nc1c(O)cnn2cnnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C([O-])=O)=C(C=NN=C1)O	[O-]C(=O)c1cnncc1O	6	[0, 4, 5, 6, 7, 8]
C1(C(=O)OCC)=C(C=NN=C1)N	CCOC(=O)c1cnncc1N	6	[0, 6, 7, 8, 9, 10]
C12C(=C(C=NN1C=NN=2)Cl)N	Nc1c(Cl)cnn2cnnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=C(C(O)=NN=C1O)N=CC=N2	Oc1nnc(O)c2nccnc12	10	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11]
C12=C(C(N)=NN=C1N)NC=N2	Nc1nnc(N)c2nc[nH]c12	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
C(NC1C(=CC=C(C=1)C)C)(=S)N	Cc1ccc(C)c(NC(=S)N)c1	6	[2, 3, 4, 5, 6, 7]
C1(=C(N=NC=C1SCC)N)N	CCSc1cnnc(N)c1N	6	[0, 1, 2, 3, 4, 5]
C12=C(N=CN=C1C=CN=N2)O	Oc1ncnc2ccnnc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NN=CC=C1N)C(=O)C	CC(=O)c1nnccc1N	6	[0, 1, 2, 3, 4, 5]
C1(=NN=C(OC)C=C1N)C#N	COc1cc(N)c(C#N)nn1	6	[0, 1, 2, 3, 6, 7]
N12N=C(C(C)=CC1=NN=C2)Cl	Cc1cc2n(cnn2)nc1Cl	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
N1C(C(CCO)=C(NC1=O)C)=O	Cc1[nH]c(=O)[nH]c(=O)c1CCO	6	[0, 1, 2, 6, 7, 8]
C12=C(C(O)=NN=C1Cl)NC=N2	Oc1nnc(Cl)c2nc[nH]c12	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
C12N=C(C(=O)NN)C=NC1C(=O)NNC2=O	NNC(=O)C1=NC2C(=O)NNC(=O)C2N=C1	0	[]
C1(C(=NN=CC=1N)O)Cl	Nc1cnnc(O)c1Cl	6	[0, 1, 2, 3, 4, 5]
C1(C#N)=NN=CC=C1N	Nc1ccnnc1C#N	6	[0, 3, 4, 5, 6, 7]
C1(=NN=C(OC)C=C1N)C(=O)O	COc1cc(N)c(C(=O)O)nn1	6	[0, 1, 2, 3, 6, 7]
C12C(=C(C=NN1C=NN=2)N)Cl	Nc1cnn2cnnc2c1Cl	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(N=NC(=C1)C)N)C(=O)N	Cc1cc(C(=O)N)c(N)nn1	6	[0, 1, 2, 3, 4, 5]
N12C(C(N)=CC(=N1)Cl)=NN=C2	Nc1cc(Cl)nn2cnnc12	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
N12C(=NN=N1)C=C(C=N2)N	Nc1cnn2nnnc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12=C(C(Cl)=NN=C1N)N=CC=C2	Nc1nnc(Cl)c2ncccc12	10	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11]
C12=C(SC3=C1C=CC=C3)C=CN=C2Cl	Clc1nccc2sc3ccccc3c12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C12C(=NN=C(C=1)Cl)OCCN2CCCl	ClCCN1CCOc2nnc(Cl)cc12	6	[0, 1, 2, 3, 4, 5]
C12N(C(=O)C3C(N=1)=CC=CC=3)N=CC(=C2Cl)N	Nc1cnn2c(=O)c3ccccc3nc2c1Cl	14	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N1C(=C2C=NN=CC(=NC=1S)2)S	Sc1nc(S)c2cnncc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C(C=O)=CC=C2)=CC3=C1C=CC=C3	O=Cc1cccc2nc3ccccc3cc12	14	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C12=C(C(S)=NN=C1SC)NC=N2	CSc1nnc(S)c2[nH]cnc12	9	[0, 1, 2, 4, 5, 6, 9, 10, 11]
C1(C2=C(C=CC(=C2)C)SC=1)CC(=O)O	Cc1ccc2scc(CC(=O)O)c2c1	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
C12N(N=C(Cl)C3C1=NC=CN=3)C(C)=NN=2	Cc1nnc2n1nc(Cl)c1nccnc21	13	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 13, 14]
N1=C(NC2=C1C=CC(Cl)=C2)CCS	SCCc1[nH]c2cc(Cl)ccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 9]
C(C(=O)NCCC)(C1=CC=CC=C1)(C2=CC=CC=C2)O	CCCNC(=O)C(O)(c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C12=C(C(S)=NN=C1SCC=C)NC=N2	Sc1nnc(SCC=C)c2nc[nH]c12	9	[0, 1, 2, 4, 5, 6, 11, 12, 13]
N1N=C(C=CC=1SCC2C=C(Cl)C(=CC=2)Cl)C	Cc1ccc(SCc2cc(Cl)c(Cl)cc2)nn1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 12, 13, 14]
C12=C(SC(=C1Cl)C(=O)OC)SC3=C2C=CC=C3	COC(=O)c1sc2sc3ccccc3c2c1Cl	12	[0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16]
C1(SC2C=CC=CC(C=1)=2)C(C3=C(C4=NC(C)(C)CO4)C=CC=C3)O	CC1(C)COC(c2c(C(O)c3sc4ccccc4c3)cccc2)=N1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 19, 20, 21, 22]
C12=C(N=C(NN1C)CC)C(Cl)=CN=N2	CCC1=Nc2c(Cl)cnnc2N(C)N1	6	[0, 1, 9, 11, 12, 13]
C1(=C(C(C#N)=NN=C1OC)N)Cl	COc1nnc(C#N)c(N)c1Cl	6	[0, 1, 2, 5, 6, 7]
C(C(=O)O)C(C1=CN=CC=C1)NC	CNC(CC(=O)O)c1cccnc1	6	[5, 6, 7, 8, 9, 10]
C1(=C(N=NC=C1SCC2=CC=CC=C2)N)N	Nc1nncc(SCc2ccccc2)c1N	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
N1C2C(=C(Cl)C=NN=2)NC=1S	Sc1[nH]c2c(Cl)cnnc2n1	9	[0, 1, 2, 3, 5, 6, 7, 8, 9]
C12C(=C(S)C=NN=1)C=CC=C2Cl	Sc1cnnc2c(Cl)cccc12	10	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10]
C12SC3=C(C=CC=C3)NC=1C=C(N=N2)Cl	Clc1cc2Nc3ccccc3Sc2nn1	12	[0, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13]
C(C1C2=C(C=CC=C2)N=NC=1)(C3C(Cl)=CC=CC=3)C#N	Clc1ccccc1C(C#N)c1cnnc2ccccc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
[N+](C1C(SC2=C(N=CC=N2)N)=NC=CC=1)([O-])=O	Nc1nccnc1Sc1ncccc1[N+](=O)[O-]	12	[1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14]
C1(=C(C(C#N)=NN=C1Cl)N)Cl	Nc1c(Cl)c(Cl)nnc1C#N	6	[0, 1, 2, 5, 6, 7]
C1(=C2C(C=CC=C2)=NN=C1)CC3C=CC(=CC=3)N	Nc1ccc(Cc2cnnc3ccccc23)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
S1C2=C(C=CN=C2Cl)C3=C1C=CC=C3	Clc1nccc2c1sc1ccccc21	13	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
N1=C(NC2=C1C=CC(Cl)=C2)CCO	OCCc1[nH]c2cc(Cl)ccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 9]
N12C(=NN=C1C3C=CC=CC=3)C(N)=CC=N2	Nc1ccnn2c1nnc2c1ccccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15]
C1(N=NC=C2C=1C=CC=C2)NC(CO)CC	CCC(CO)Nc1nncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12N(N=C(Cl)C3=C1N=CC=N3)C(CC)=NN=2	CCc1nnc2n1nc(Cl)c1nccnc21	13	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 14, 15]
C12N(N=C(Cl)C3C1=NC=CN=3)C=NN=2	Clc1nn2cnnc2c2nccnc12	13	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(=C(ON=C1C)C)CCl	Cc1onc(C)c1CCl	5	[0, 1, 2, 3, 4]
N1C(Cl)=CC=C(C=1)O	Oc1ccc(Cl)nc1	6	[0, 1, 3, 4, 5, 6]
N1N(C(C2C=CC(Cl)=CC=2)CC=1C3=CC=CC=C3)C=O	Clc1ccc(C2CC(c3ccccc3)=NN2C=O)cc1	12	[3, 4, 5, 6, 8, 9, 12, 13, 14, 15, 16, 17]
C1([Si](C)(C)C)C(O)CCCC1	C[Si](C)(C)C1CCCCC1O	0	[]
O1[C@@H]2CC[C@H]3OC(CCCC12)3	C1CC2O[C@H]2CC[C@@H]2OC2C1	0	[]
C1(=CNC2=C1C=CC=C2)C(=O)OCC	CCOC(=O)c1c[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(NNC(C)C)(=O)C1=CC=NC=C1	CC(C)NNC(=O)c1ccncc1	6	[7, 8, 9, 10, 11, 12]
C(N\N=C(/CC(C)C)C)(=O)N	CC(C)C/C(=N\NC(=O)N)C	0	[]
C1(NC2C=CC=CC(C=1)=2)C(=O)NN	NNC(=O)c1[nH]c2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C(C1C=CC=CC=1)C2C=CC=CC=2)(=O)NN	NNC(=O)C(c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C(C1=CC(Cl)=CC=C1)(=O)NN	NNC(=O)c1cccc(Cl)c1	6	[1, 2, 3, 5, 6, 7]
C(C1OC=CC=1)(=O)NN	NNC(=O)c1occc1	5	[1, 2, 3, 4, 5]
C(=O)(NN)CC1=CC=CC=C1	NNC(=O)Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
C1(=CNC2=C1C=CC=C2)C(=O)C	CC(=O)c1c[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C(C1C=CC=CC=1)O)(=O)NN	NNC(=O)C(O)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
C1(C(=O)NN)C2=C(C=CC=C2)C=CC=1	NNC(=O)c1cccc2ccccc12	10	[0, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C(=O)(NN)CC1=CC2C=CC=CC(C=C1)=2	NNC(=O)Cc1ccc2ccccc2c1	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C(C1C=C2C=CC=CC(=CC=1)2)(=O)NN	NNC(=O)c1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[N+](C1C(=NC(=CC=1)C)O)([O-])=O	Cc1ccc([N+](=O)[O-])c(O)n1	6	[1, 2, 3, 4, 5, 6]
[N+](C1C(=NC(=CC=1)N)C)([O-])=O	Cc1nc(N)ccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
C12SC(C=O)=CC1C=CC3C2=CC=CC=3	O=CC1=CC2C=Cc3ccccc3C2S1	6	[9, 10, 11, 12, 13, 14]
C12SC=C(C1C=CC3C2=CC=CC=3)C=O	O=CC1=CSC2C1C=Cc1ccccc21	6	[7, 8, 9, 10, 11, 12]
N1C(=C(CC(=O)N)C=NC=1C)O	Cc1ncc(CC(=O)N)c(O)n1	6	[0, 1, 2, 7, 8, 9]
N1C(=CC(NC=1C)=O)O	Cc1[nH]c(=O)cc(O)n1	6	[0, 1, 2, 3, 4, 5]
S1C(=CC=C1C2=CC=CC=C2)C(=O)O	OC(=O)c1sc(c2ccccc2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(OC2C=CC=CC(C=1)=2)C(=O)O	OC(=O)c1oc2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C2=C(C=CC(=C2)Cl)SC=1)CC(=O)O	OC(=O)Cc1csc2ccc(Cl)cc12	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
C1(C(N2CCCCC2)=O)OC3C=CC=CC(C=1)=3	O=C(N1CCCCC1)c1oc2ccccc2c1	9	[0, 9, 10, 11, 12, 13, 14, 15, 16]
C12=C(SC=C1)C=CC=C2N	Nc1cccc2sccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12SC=CC=1C=CC(=C2)O	Oc1ccc2ccsc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(C(=CC(OCC)=CC=1OCC)O)C(=O)C	CCOc1cc(O)c(C(=O)C)c(OCC)c1	6	[0, 1, 2, 3, 7, 8]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3=C(O)C=CC=C3	Oc1ccccc1c1cc2c(oc1=O)cccc2	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 14, 15, 16, 17]
C1(=C(NC(=O)C)C=CC=C1)C(/C=C/C2=CC(OC)=C(C=C2)OC)=O	COc1ccc(/C=C/C(=O)c2c(NC(=O)C)cccc2)cc1OC	12	[0, 1, 6, 7, 8, 9, 13, 14, 15, 18, 19, 20]
S1(=O)CCC(CC1)=O	O=C1CCS(=O)CC1	0	[]
C(/C(C1C=CC(N)=CC=1)=O)=C/C2=CC=C(O)C=C2	Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	12	[2, 3, 4, 5, 7, 8, 11, 12, 13, 14, 16, 17]
C12=C(/C=N/O)C=CC=C1C=CC=C2	O/N=C/c1c2ccccc2ccc1	10	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12]
C(=N/O)(\C1C=CC(=CC=1)OC)C	COc1ccc(/C(=N\O)C)cc1	6	[3, 4, 5, 6, 7, 8]
[N+](/C=C/N(C)C)([O-])=O	CN(C)/C=C/[N+](=O)[O-]	0	[]
C1(C(/C=C/C2=CC=C(O)C=C2)=O)C=C(C=C(C=1)O)O	Oc1ccc(/C=C/C(=O)c2cc(O)cc(O)c2)cc1	12	[0, 4, 5, 6, 7, 9, 10, 12, 13, 14, 15, 16]
C(/C(C1C=CC(OC(=O)C)=CC=1)=O)=C/C2=CC=C(OC(=O)C)C=C2	CC(=O)Oc1ccc(/C=C/C(=O)c2ccc(OC(=O)C)cc2)cc1	12	[2, 3, 4, 5, 10, 11, 14, 15, 16, 17, 22, 23]
C1(NC=CC=1)/C=N/O	O/N=C/c1[nH]ccc1	5	[0, 1, 2, 3, 4]
C(N\N=C(/CC)CCCC)(=O)N	CCCCC(=N/NC(=O)N)/CC	0	[]
N1=C(C=C(N1)C)C2=CC=CC=C2	Cc1[nH]nc(c2ccccc2)c1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C(C1OC=CC=1)(NC2C=CC(=CC=2)N)=O	Nc1ccc(NC(=O)c2occc2)cc1	11	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(=NC2C=C(N)C=CC(O1)=2)C3C=NC=CC=3	Nc1ccc2oc(c3cccnc3)nc2c1	15	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C1(OC(CO)=CC=1)C2=CC=C(C=C2)Cl	OCc1oc(c2ccc(Cl)cc2)cc1	11	[0, 1, 2, 5, 6, 7, 8, 9, 10, 11, 12]
C1(OC(CO)=CC=1)C2=CC(Cl)=CC=C2	OCc1oc(c2cc(Cl)ccc2)cc1	11	[0, 1, 2, 5, 6, 7, 8, 9, 11, 12, 13]
C1(C2=C(C=C(C=C2)Cl)Cl)OC(CO)=CC=1	OCc1oc(c2c(Cl)cc(Cl)cc2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 9, 10, 13, 14]
[N+](C1=CC(C)=C(C2OC(CO)=CC=2)C=C1)([O-])=O	Cc1cc([N+](=O)[O-])ccc1c1oc(CO)cc1	11	[1, 2, 3, 5, 6, 7, 8, 11, 12, 13, 14]
C1(OC(C(=O)O)=CC=1)C2=C(C=C(C=C2)Cl)Cl	OC(=O)c1oc(c2c(Cl)cc(Cl)cc2)cc1	11	[0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13]
[N+](C1=C(C2OC(C(=O)O)=CC=2)C=CC=C1)([O-])=O	[O-][N+](=O)c1ccccc1c1oc(C(=O)O)cc1	11	[1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
O1C(=CC=C1C2=CC=C(C=C2)Br)C(=O)O	OC(=O)c1oc(c2ccc(Br)cc2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
O1C(C(=O)Cl)=CC=C1C2=CC=C(C=C2)Br	ClC(=O)c1oc(c2ccc(Br)cc2)cc1	11	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3C=C(N)C=CC=3	Nc1cccc(c2c(=O)oc3ccccc3c2)c1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 15, 16, 17]
C(N1CCOCC1)(C2C=CC(N)=CC=2)=O	Nc1ccc(C(=O)N2CCOCC2)cc1	6	[7, 8, 9, 10, 12, 13]
C(N1CCCCC1)(C2=CC=C(C=C2)N)=O	Nc1ccc(C(=O)N2CCCCC2)cc1	6	[7, 8, 9, 10, 11, 12]
N12C(C(C)=CC(=N1)C)=NN=C2	Cc1cc(C)c2n(cnn2)n1	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
S(C1=CC(OC)=C(C=C1)N)(NC2=CC(C)=CC=C2)(=O)=O	COc1c(N)ccc(S(=O)(=O)Nc2cccc(C)c2)c1	12	[1, 2, 3, 6, 7, 8, 11, 12, 13, 15, 16, 17]
C1(N=CNN=1)C(=O)NCCC(=O)O	OC(=O)CCNC(=O)c1n[nH]cn1	5	[0, 1, 2, 3, 4]
N1=C(NC2C1=CC(=CC=2)OC)CO	COc1ccc2[nH]c(CO)nc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N12C(C(O)=CC(=N1)C)=NN=C2	Cc1cc(O)c2n(cnn2)n1	9	[0, 1, 2, 4, 5, 6, 8, 9, 10]
N1C(=NNC=1CC)N	CCc1[nH]nc(N)n1	5	[0, 1, 2, 3, 4]
N1C(=NNC=1CC(=O)O)N	Nc1n[nH]c(CC(=O)O)n1	5	[0, 1, 2, 3, 4]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3C=CC(C(=O)O)=CC=3	OC(=O)c1ccc(c2cc3ccccc3oc2=O)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 18, 19]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3C=C(C(=O)O)C=CC=3	OC(=O)c1cccc(c2cc3ccccc3oc2=O)c1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 17, 18, 19]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3C=C(C(=O)Cl)C=CC=3	ClC(=O)c1cccc(c2cc3ccccc3oc2=O)c1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 17, 18, 19]
C1(C(OC2C=CC=CC(C=1)=2)=O)C3C=CC(C(=O)Cl)=CC=3	ClC(=O)c1ccc(c2cc3ccccc3oc2=O)cc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 18, 19]
N12C(C(=CC3C1=CC(=CC=3)C)C=O)=NN=N2	Cc1ccc2cc(C=O)c3n(nnn3)c2c1	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15]
C1(C(N(C(N)=C(C=1C)C=O)C)=O)C#N	Cn1c(N)c(C=O)c(C)c(C#N)c1=O	6	[0, 1, 2, 3, 5, 6]
C(CCOC1C=C(Cl)C=CC=1)(=O)O	OC(=O)CCOc1cccc(Cl)c1	6	[4, 5, 6, 8, 9, 10]
C1(=C(NC(N=C1)=S)N)C(=O)OCC	CCOC(=O)c1cnc(=S)[nH]c1N	6	[0, 1, 2, 3, 4, 5]
C(C(C1CCCCC1)Br)(=O)OCC	CCOC(=O)C(Br)C1CCCCC1	0	[]
C(=C/C1CCCCC1)(\O[Si](C)(C)C)OCC	CCOC(=C/C1CCCCC1)/O[Si](C)(C)C	0	[]
C(C(C1CCCCC1)O)(=O)O	OC(C1CCCCC1)C(=O)O	0	[]
N1=C(C(C(=O)OC)=CN=C1C2=CC=CC=C2)O	COC(=O)c1cnc(c2ccccc2)nc1O	12	[0, 1, 2, 7, 8, 9, 10, 11, 12, 13, 14, 15]
N1=C(C(C(=O)OC)=CN=C1C2=CC=CC=C2)Cl	COC(=O)c1cnc(c2ccccc2)nc1Cl	12	[0, 1, 2, 7, 8, 9, 10, 11, 12, 13, 14, 15]
N1=C(C(C#N)=CN=C1S)O	Oc1nc(S)ncc1C#N	6	[0, 1, 2, 5, 6, 7]
N1C=NC=C(NCC2C=CC=CC=2)C=1	C(Nc1cncnc1)c1ccccc1	12	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13]
C1(CNC2=CN=CN=C2)=C(OC)C=CC=C1	COc1ccccc1CNc1cncnc1	12	[0, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15]
C(CCOC1C=CC(C(=O)C)=CC=1)(=O)O	CC(=O)c1ccc(OCCC(=O)O)cc1	6	[4, 5, 6, 7, 11, 12]
N#CCCOC1C=C(C(=O)C)C=CC=1	CC(=O)c1cccc(OCCC#N)c1	6	[5, 6, 7, 11, 12, 13]
C1(C=C(C(=O)O)C=CN1C)=O	Cn1ccc(C(=O)O)cc1=O	6	[0, 1, 2, 6, 7, 8]
N1=C(C(=C(O)C2C1=C(OC)C=CC=2)Br)C3=CC=CC=C3	COc1cccc2c(O)c(Br)c(c3ccccc3)nc12	16	[0, 1, 2, 3, 5, 6, 7, 10, 11, 12, 14, 15, 16, 17, 18, 19]
C1(\OC(=C(C#N)C2C1=CC=CC=2)C)=N/C(=O)C	CC(=O)/N=c1\oc(C)c(C#N)c2ccccc12	10	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11]
N1=C(C2=CC=CC=C(C=C1N)2)CCCC	CCCCc1nc(N)cc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12=C(C(=O)NC=N1)C(C)=CC(=N2)C	Cc1cc(C)c2c(=O)[nH]cnc2n1	10	[0, 1, 2, 4, 5, 6, 7, 9, 10, 11]
C1(N=CSC=1)C(=O)O	OC(=O)c1cscn1	5	[0, 1, 2, 3, 4]
C1(=C(SCCSC2C(C=O)=CC=CC=2)C=CC=C1)C=O	O=Cc1ccccc1SCCSc1ccccc1C=O	12	[0, 1, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17]
N1(C(C2CCCCC(C1=O)2)=O)O	ON1C(=O)C2CCCCC2C1=O	0	[]
C1(C(=C2C=CC=CC(=C(C=1)OC(=O)C)2)O)C(=O)O	CC(=O)Oc1cc(C(=O)O)c(O)c2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N=C(C2=CC=C(Cl)C=C2)NC(C=1C(=O)OCC)=O)SC	CCOC(=O)c1c(=O)[nH]c(c2ccc(Cl)cc2)nc1SC	12	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12]
C1(C(=CC=C(C=1)C=O)OCCSC2=C3C(C=CC=C3)=CC=C2)OCC	CCOc1cc(C=O)ccc1OCCSc1cccc2ccccc12	16	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C(OC1=C(C=O)C=CC=C1OC)(C2SC=CC=2)=O	COc1cccc(C=O)c1OC(=O)c1sccc1	11	[2, 3, 6, 7, 8, 9, 12, 13, 14, 15, 16]
C(C1SC=CC=1)(OC2=C(C=C(C=C2)Cl)C=O)=O	Clc1ccc(OC(=O)c2sccc2)c(C=O)c1	11	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1=C(N=C(N=C1N2CCNCC2)NC3=CC=CC=C3)N4CCCCC4	C1CCN(c2nc(Nc3ccccc3)nc(N3CCNCC3)n2)CC1	12	[0, 1, 2, 3, 4, 5, 13, 14, 15, 16, 17, 18]
C1(N=C(NC2C=CC=CC=2)N=C(N=1)NCCO)N3CCCCC3	OCCNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=NC(NC2=CC=CC=C2)=NC(=N1)NC3C=CC=CC=3)N4CCNCC4	N1CCN(c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)CC1	18	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
C1(=NC(N2CCCC2)=NC(=N1)N3CCNCC3)N4CCCC4	C1CCN(c2nc(N3CCCC3)nc(N3CCNCC3)n2)C1	6	[0, 1, 2, 8, 9, 10]
N1C(=NC(=NC=1N2CCCC2)NC3C=C(C(=O)O)C=CC=3)N4CCCC4	OC(=O)c1cccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 18, 19, 20]
N1C(=NC(=NC=1N2CCCC2)NC3C(C(=O)O)=CC=CC=3)N4CCCC4	OC(=O)c1ccccc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1	12	[0, 1, 2, 3, 4, 5, 12, 13, 17, 18, 19, 20]
C1(=NC(NC2=CC=C(C(=O)O)C=C2)=NC(=N1)NC3=CC=CC=C3)N4CCCC4	OC(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1	18	[0, 1, 2, 4, 5, 6, 7, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
C1(=NC(NC2C=C(C(=O)O)C=CC=2)=NC(=N1)NC3=CC=CC=C3)N4CCCC4	OC(=O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1	18	[0, 1, 2, 4, 5, 6, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
C1(=C(N2C(=CC=C2C)C)C(C)=C(S1)C)C(=O)O	Cc1sc(C(=O)O)c(n2c(C)ccc2C)c1C	10	[0, 1, 2, 3, 4, 5, 6, 9, 11, 12]
C1(=C(N2C(=CC=C2C)C)C3CCCCC(S1)=3)C(=O)O	Cc1ccc(C)n1c1c2CCCCc2sc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 6, 9, 14, 15]
N1C(NC2=CC=C(C=C2)C)=CC=C(C=1)N	Cc1ccc(Nc2ncc(N)cc2)cc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
N1C(=N/C(NC=1N2CCCC2)=N/N)N3CCCC3	N/N=c/1[nH]c(N2CCCC2)nc(N2CCCC2)n1	6	[0, 1, 2, 3, 4, 5]
N1C(=NC(=NC=1N2CCCC2)O)N3CCCC3	Oc1nc(N2CCCC2)nc(N2CCCC2)n1	6	[0, 1, 2, 3, 4, 5]
C1(N=C(NC2C=CC=CC=2)N=C(N=1)O)N3CCCC3	Oc1nc(Nc2ccccc2)nc(N2CCCC2)n1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
N1(C2=CC(Br)=CC=C2)C=CC=C1	Brc1cc(n2cccc2)ccc1	11	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11]
N1(C(=CC(=C1C)C=O)C)C2=CC=NC=C2	Cc1n(c2ccncc2)c(C)c(C=O)c1	11	[0, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14]
C12C(C(COC1=CC=CC=2)N)O	NC1COc2ccccc2C1O	6	[0, 5, 6, 7, 8, 9]
C1(=C(C(OC)=CC(=C1)Br)OC)C=O	COc1cc(Br)cc(C=O)c1OC	6	[0, 1, 2, 5, 6, 7]
C1(OC2CCCC2)=CC(C=O)=CC=C1	O=Cc1cccc(OC2CCCC2)c1	6	[0, 7, 8, 11, 12, 13]
C1(=NOC(=C1)C)C(=O)NN	Cc1onc(C(=O)NN)c1	5	[0, 1, 2, 3, 4]
C1(N=NNN=1)C2=C(C)C=CC=C2	Cc1ccccc1c1n[nH]nn1	11	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
[N+](NC1=NCCN1)([O-])=O	[O-][N+](=O)NC1=NCCN1	0	[]
C1(=C2SCCS2)C(=O)CCC1	O=C1CCCC1=C1SCCS1	0	[]
C1(C(=NC(=C(C=1)F)Cl)Cl)C(=O)N	NC(=O)c1cc(F)c(Cl)nc1Cl	6	[0, 1, 2, 3, 4, 5]
C1(N2N=CN=C2)C3C(=CC=CC=3)N=CN=1	c1ccc2c(c1)ncnc2n1cncn1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N12C(=CC(=C1C=CC=C2)C#N)C(=O)C	CC(=O)c1n2ccccc2c(C#N)c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(=C(C(C)=CN=C1CCl)OC)C	COc1c(C)cnc(CCl)c1C	6	[0, 1, 2, 4, 5, 6]
C1(N(N=CC(=C1Cl)SC)C(C)(C)C)=O	CSc1cnn(C(C)(C)C)c(=O)c1Cl	6	[0, 1, 2, 3, 4, 5]
N1=C(C(C#N)=CC(=C1O)F)O	Oc1nc(O)c(C#N)cc1F	6	[0, 1, 2, 5, 6, 7]
C1(C2C(=CC(=CC=2)Cl)N)=NN=NN1	Nc1cc(Cl)ccc1c1[nH]nnn1	11	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12]
N1(C([C@H](CCC2C1=CC=CC=2)N)=O)CC(OC(C)(C)C)=O	CC(C)(C)OC(=O)CN1C(=O)[C@H](N)CCc2ccccc12	6	[6, 7, 8, 9, 10, 11]
N1(C(C2=CC=CC=C(N=C1)2)=O)CCl	ClCn1cnc2ccccc2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(C=NN(C1=O)C(C)(C)C)N2N=CN=C2)Cl	CC(C)(C)n1c(=O)c(Cl)c(n2cncn2)cn1	11	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15]
C(C(NC1=CC=C(C=C1)C)=S)(NC2=CC=C(C=C2)C)=S	Cc1ccc(NC(=S)C(=S)Nc2ccc(C)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C(=S)(N/N=C/C1C(=CC(=CC=1)N(CC)CC)O)N	CCN(CC)c1ccc(/C=N/NC(=S)N)c(O)c1	6	[5, 6, 7, 8, 9, 10]
C(=N/N=C\C1N=CC=CC=1)(\S)N	NC(=N/N=C\c1ccccn1)/S	6	[4, 5, 6, 7, 8, 9]
C(NC1C=CC(=CC=1)F)(=S)NN	NNC(=S)Nc1ccc(F)cc1	6	[2, 3, 4, 5, 6, 7]
C(=N/N=C\C1=CC=C(Cl)C=C1)(\SC)N	CS/C(=N\N=C/c1ccc(Cl)cc1)N	6	[4, 5, 6, 7, 9, 10]
C(\C(=N\C1=CC=C(C(=O)OCC)C=C1)S)(=N/C2C=CC(C(=O)OCC)=CC=2)S	CCOC(=O)c1ccc(/N=C(S)/C(=N/c2ccc(C(=O)OCC)cc2)S)cc1	12	[3, 4, 5, 6, 12, 13, 16, 17, 18, 19, 25, 26]
C(C(NC1C=CC(C(=O)OCC)=CC=1)=O)(NC2=CC=C(C(=O)OCC)C=C2)=S	CCOC(=O)c1ccc(NC(=O)C(=S)Nc2ccc(C(=O)OCC)cc2)cc1	12	[3, 4, 5, 6, 12, 13, 16, 17, 18, 19, 25, 26]
C1(/C(SC2C(N1)=CC=CC=2)=N\C3C=CC(=CC=3)C)=N/C4=CC=C(C=C4)C	Cc1ccc(/N=c/2[nH]c3ccccc3sc2=N/c2ccc(C)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
C1(/C(SC2C(N1)=CC=CC=2)=N\C3C=CC(=CC=3)OC)=N/C4=CC=C(C=C4)OC	COc1ccc(/N=c/2[nH]c3ccccc3sc2=N/c2ccc(OC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25]
C1(/C(OC2C(N1)=CC=CC=2)=N\C3=CC=CC=C3)=N/C4C=CC=CC=4	[nH]1c2ccccc2oc(=N/c2ccccc2)/c1=N/c1ccccc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
C1(/C(OC2C(N1)=CC=CC=2)=N\C3C=CC(=CC=3)C)=N/C4=CC=C(C=C4)C	Cc1ccc(/N=c/2[nH]c3ccccc3oc2=N/c2ccc(C)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
C1(/C(OC2C(N1)=CC=CC=2)=N\C3C=CC(=CC=3)OC)=N/C4=CC=C(C=C4)OC	COc1ccc(/N=c/2[nH]c3ccccc3oc2=N/c2ccc(OC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25]
C1(/C(OC2C(N1)=CC=CC=2)=N\C3=CC=C(C(=O)OCC)C=C3)=N/C4=CC=C(C(=O)OCC)C=C4	CCOC(=O)c1ccc(/N=c/2[nH]c3ccccc3oc2=N/c2ccc(C(=O)OCC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 20, 21, 23, 24, 25, 26, 32, 33]
C1(/C(OC2C(N1)=CC([N+]([O-])=O)=CC=2)=N\C3=CC=CC=C3)=N/C4C=CC=CC=4	[O-][N+](=O)c1cc2[nH]c(=N/c3ccccc3)/c(=N\c3ccccc3)oc2cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 11, 12, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26]
C1(/C(OC2C(N1)=CC=CC=2)=N\C3C=C(C(F)(F)F)C=CC=3)=N/C4C=C(C(F)(F)F)C=CC=4	FC(F)(F)c1cc(/N=c/2[nH]c3ccccc3oc2=N/c2cccc(C(F)(F)F)c2)ccc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 18, 19, 20, 22, 23, 24, 29, 30, 31]
C1(/C(NC2C(N1)=CC=CC=2)=N/C3C=C(C=CC=3OC)OC)=N\C4=CC(=CC=C4OC)OC	COc1ccc(OC)c(/N=c/2[nH]c3ccccc3[nH]c2=N/c2cc(OC)ccc2OC)c1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 22, 23, 24, 25, 26, 27]
C1(/C(NC2C(N1)=CC=CC=2)=N\CCC3=CC=C(C=C3)OC)=N/CCC4=CC=C(C=C4)OC	COc1ccc(CC/N=c/2[nH]c3ccccc3[nH]c2=N/CCc2ccc(OC)cc2)cc1	22	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 24, 25, 26, 27, 28, 29]
C(/C(=N/C1C=CC(=CC=1)C)N)(=N/C2=CC=C(C=C2)C)N	Cc1ccc(/N=C(N)/C(=N/c2ccc(C)cc2)N)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C(/C(=N/C1=CC=C(C=C1)Br)N)(=N/C2C=CC(=CC=2)Br)N	Brc1ccc(/N=C(N)/C(=N/c2ccc(Br)cc2)N)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C(/C(=N/C1=CC=C(C=C1)I)N)(=N/C2C=CC(=CC=2)I)N	Ic1ccc(/N=C(N)/C(=N/c2ccc(I)cc2)N)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
N1(C2=CC(C(=O)O)=CC=C2)C=CC=C1	OC(=O)c1cc(n2cccc2)ccc1	11	[0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 13]
N1(C2=CC(C(=O)O)=CC=C2)CCCC1	OC(=O)c1cccc(N2CCCC2)c1	6	[1, 2, 3, 7, 8, 9]
N1(C2N=C(C=C(N=2)OC)OC)C(=C(C=O)C(=N1)C)Cl	COc1cc(OC)nc(n2nc(C)c(C=O)c2Cl)n1	11	[0, 1, 2, 3, 4, 5, 6, 11, 12, 15, 16]
N1=C(Cl)C=CC(=C1)CCl	ClCc1ccc(Cl)nc1	6	[0, 1, 3, 4, 5, 6]
N1=C(C(=O)O)C=CC(=C1)N	Nc1ccc(C(=O)O)nc1	6	[0, 1, 5, 6, 7, 8]
N1(C(=C(C=O)C(=N1)C)Cl)CC(=O)OCC	CCOC(=O)Cn1nc(C)c(C=O)c1Cl	5	[0, 1, 2, 5, 6]
N12C(SC(=C1C(=O)OCC)SC)=C(C=O)C(=N2)C	CCOC(=O)c1n2nc(C)c(C=O)c2sc1SC	8	[0, 1, 2, 3, 4, 12, 15, 16]
N12C(SC(=C1C(=O)OCC)SCC3=CC=CC=C3)=C(C=O)C(=N2)C	CCOC(=O)c1n2nc(C)c(C=O)c2sc1SCc1ccccc1	14	[0, 1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 18, 21, 22]
N12C(SC(=C1C(=O)OCC)SCC(=O)OCC)=C(C=O)C(=N2)C	CCOC(=O)CSc1sc2n(nc(C)c2C=O)c1C(=O)OCC	8	[0, 1, 2, 3, 4, 17, 20, 21]
N1(C(=C(C=O)C(=N1)C)Cl)C(=C(SC)SC)C(=O)OCC	CCOC(=O)C(=C(SC)SC)n1nc(C)c(C=O)c1Cl	5	[0, 1, 2, 5, 6]
C1(C2=C3C(OCO3)=C(C=C2C=O)OC)C4=C(OCO4)C(=CC=1C=O)OC	COc1cc(C=O)c(c2c(C=O)cc(OC)c3OCOc23)c2OCOc12	12	[0, 1, 2, 3, 7, 8, 9, 14, 15, 19, 20, 21]
C(=NC1C=C(O)C=CC=1)=S	Oc1cccc(N=C=S)c1	6	[2, 3, 4, 6, 7, 8]
C12C(=O)CCOC=1C=CC(=C2)Cl	Clc1ccc2OCCC(=O)c2c1	6	[0, 6, 7, 8, 9, 10]
C12C(=O)CCOC=1C=CC(=C2)Br	Brc1ccc2OCCC(=O)c2c1	6	[0, 6, 7, 8, 9, 10]
C12C(C(C)=CC(O1)=O)=CC(=C(C=2)O)Cl	Cc1cc(=O)oc2cc(O)c(Cl)cc12	10	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11]
C12=C(C(C)=CC(O1)=O)C=CC(=C2C)O	Cc1cc(=O)oc2c(C)c(O)ccc12	10	[0, 1, 2, 4, 5, 6, 8, 9, 10, 11]
N1C(=C2C=C(OC)C(=CC(=NC=1Cl)2)OC)N	COc1cc2nc(Cl)nc(N)c2cc1OC	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
N1=C(CSC2=C1C=CC=C2)N	NC1=Nc2ccccc2SC1	6	[4, 5, 6, 7, 8, 9]
N1C2=C(C=C(C=C2)OC)SCC=1N	COc1ccc2N=C(N)CSc2c1	6	[1, 2, 3, 4, 5, 6]
N1(C2=C(C=C(C(=C2)Cl)N)OCC1=O)C	CN1C(=O)COc2cc(N)c(Cl)cc12	6	[1, 2, 3, 4, 5, 6]
N1C2=C(C=C(C=C2)O)SCC1=O	Oc1ccc2NC(=O)CSc2c1	6	[1, 2, 3, 4, 5, 6]
N1(C2=C(C=C(C=C2)O)SCC1=O)C	CN1C(=O)CSc2cc(O)ccc12	6	[1, 2, 3, 4, 5, 6]
C12OC(C(Cl)=C(C=1C=CC(=C2O)O)C)=O	Cc1c(Cl)c(=O)oc2c(O)c(O)ccc12	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(=C(C(OC2=C1C=C(C(O)=C2)O)=O)Cl)C	Cc1c(Cl)c(=O)oc2cc(O)c(O)cc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10]
C(NC1=C(N=CC=C1)N)(=O)C2=CC=CC=C2	Nc1ncccc1NC(=O)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
N1=C(NC2=C1C=C(C=C2)OCC)S	CCOc1ccc2[nH]c(S)nc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(NC2C=C(OC(F)F)C=CC(N1)=2)=S	FC(F)Oc1ccc2[nH]c(=S)[nH]c2c1	9	[0, 1, 2, 3, 4, 9, 10, 11, 12]
N1C(C(SC2=C1C=CC=C2)CC(=O)O)=O	OC(=O)CC1Sc2ccccc2NC1=O	6	[4, 5, 6, 7, 8, 9]
N1C2=C(C=CC(C(=O)O)=C2)SCC1=O	OC(=O)c1ccc2SCC(=O)Nc2c1	6	[1, 2, 3, 4, 5, 9]
N1C2=C(C=CC(=C2)N)SCC1=O	Nc1ccc2SCC(=O)Nc2c1	6	[1, 2, 3, 4, 5, 6]
C1(=C(C=C2CNCCC(=C1)2)O)O	Oc1cc2CCNCc2cc1O	6	[0, 1, 2, 3, 8, 9]
N1C(C(SC2C1=CC(C(=O)O)=CC=2)C)=O	CC1Sc2ccc(C(=O)O)cc2NC1=O	6	[4, 5, 6, 7, 11, 12]
N1C(C(SC2C1=CC(N)=CC=2)C)=O	CC1Sc2ccc(N)cc2NC1=O	6	[4, 5, 6, 7, 9, 10]
C12=C(C(=NC3C(N1)=CC=CC=3)N)C=C(S2)C	Cc1sc2Nc3ccccc3N=C(N)c2c1	11	[0, 1, 4, 5, 7, 8, 9, 10, 12, 13, 14]
C(COC1=C(C(CCl)=NC=C1)C)(F)(F)F	Cc1c(CCl)nccc1OCC(F)(F)F	6	[3, 4, 5, 8, 9, 10]
N1=C(C(=CC2C1=CC=CC=2)CCCl)Cl	ClCCc1cc2ccccc2nc1Cl	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(=CC2C1=CC=C(OC)C=2)CCCl)Cl	COc1ccc2nc(Cl)c(CCCl)cc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11]
N1=C(N=C(N)C=C1OC2C(=CC(=CC=2)Cl)Cl)N	Nc1nc(N)nc(Oc2ccc(Cl)cc2Cl)c1	12	[0, 1, 2, 3, 5, 6, 8, 9, 10, 11, 12, 13]
C1(C(NC2C=C(O)C=CC(C=1)=2)=O)C=O	Oc1ccc2cc(C=O)c(=O)[nH]c2c1	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
N1C(=C(N=CC=1C2C=CC(Cl)=CC=2)C#N)C#N	Clc1ccc(c2cnc(C#N)c(C#N)n2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
C(C1=CC(CC2=CC=CC=C2)=CC=C1)(=O)O	OC(=O)c1cc(Cc2ccccc2)ccc1	12	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1C(C(=O)CC)=CC=CC=1C(=O)CC	CCC(=O)c1cccc(C(=O)CC)c1	6	[0, 1, 6, 7, 8, 9]
[C@]12([C@@](C\C(C1)=N/O)(C/C(C2)=N/O)[H])[H]	O/N=C/1C[C@H]2CC(=N/O)/C[C@@H]2C1	0	[]
[N+]([C@]1(CC2C[C@@]([N+]([O-])=O)(CC(C1)C2)Br)Br)([O-])=O	[O-][N+](=O)[C@]1(Br)CC2CC(C1)C[C@@](Br)([N+](=O)[O-])C2	0	[]
[C@@]12([C@@]3(C[C@@](C1)([H])C[C@@](C2)([H])C3)O)N	N[C@@]12C[C@@H]3C[C@@H](C1)C[C@@]2(O)C3	0	[]
[C@@]12([C@@]3(C[C@@](C1)([H])C[C@@](C2)([H])C3)N)N	N[C@@]12C[C@@H]3C[C@@H](C1)C[C@@]2(N)C3	0	[]
C12(C3(C#N)CC(C1)C(C2)C3)C#N	N#CC12CC3CC1(C#N)CC3C2	0	[]
[C@H]1([C@@H](O)CCCC1)N	N[C@H]1CCCC[C@@H]1O	0	[]
N1(C(=O)C)CCN(C2C=CC(OCC3OC3)=CC=2)CC1	CC(=O)N1CCN(c2ccc(OCC3CO3)cc2)CC1	6	[7, 8, 9, 10, 16, 17]
C12=C(C3=C(C=CC=C3)N=C1CCCC2O)N	Nc1c2ccccc2nc2CCCC(O)c12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N2C(C=CC2=O)=O)=C(C3CCCCCCC(S1)=3)C#N	O=C1C=CC(=O)N1c1sc2CCCCCCc2c1C#N	5	[0, 8, 9, 16, 17]
N1=C2C(C=CC=C2)=CC(C#CCO)=C1	OCC#Cc1cnc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 13]
S1C2C(=CC=C(C(=O)O)C=2)OC3=C1C=CC=C3	OC(=O)c1cc2Sc3ccccc3Oc2cc1	12	[1, 2, 3, 4, 5, 9, 11, 12, 13, 14, 15, 16]
C(\C1SC=CC=1)(C(=O)O)=C/C2C=CC=CC=2	OC(=O)C(=C/c1ccccc1)/c1sccc1	11	[1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
C1(=NC2CCCCC(S1)=2)C(=O)O	OC(=O)c1sc2CCCCc2n1	5	[0, 1, 2, 7, 8]
N1C2=C(CCCCC2)SC=1CN	NCc1sc2CCCCCc2n1	5	[0, 1, 2, 8, 9]
C1(=NC=CC=N1)NC2CCCC2	C1CCC(Nc2ncccn2)C1	6	[0, 1, 2, 3, 4, 5]
C1(N=C(C)C=CN=1)NCC#C	Cc1ccnc(NCC#C)n1	6	[0, 1, 2, 4, 5, 6]
N1C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3)C(=C1)C=O	O=Cc1c[nH]c2cc(C(=O)c3ccccc3)ccc12	15	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16]
C12C(=CNC=1C=CC(=C2)C(=O)C3C=CC=CC=3)C=O	O=Cc1c[nH]c2ccc(C(=O)c3ccccc3)cc12	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C1(CC(=O)O)C(=CC=C(C=1)OC)I	COc1ccc(I)c(CC(=O)O)c1	6	[0, 5, 6, 7, 8, 9]
C1(C(C2C=CC=CC(C1)=2)=O)(C=C)O	OC1(C=C)Cc2ccccc2C1=O	6	[2, 3, 4, 5, 6, 7]
C1(=C(C(CO)=CC(=C1OC)OC)OC)C	COc1cc(CO)c(OC)c(C)c1OC	6	[0, 1, 2, 5, 6, 7]
C1(=C(CC)C1C(=O)O)CC	CCC1=C(CC)C1C(=O)O	0	[]
C1(=C(C(=O)C1=O)O)C	Cc1c(O)c(=O)c1=O	4	[0, 1, 2, 4]
C1(=CC(=O)C1=O)C(C)(C)C	CC(C)(C)c1cc(=O)c1=O	4	[0, 1, 2, 4]
C1(=C(C2=CC=CC=C2)C(C1=O)O)C	CC1=C(c2ccccc2)C(O)C1=O	6	[2, 3, 4, 5, 6, 7]
C1(CC(=O)O)C(=CC=C(C=1)I)OC	COc1ccc(I)cc1CC(=O)O	6	[0, 5, 6, 7, 8, 9]
C1(=CC(=O)C1=O)N	Nc1cc(=O)c1=O	4	[0, 1, 2, 4]
C1(=C(N)C(C1=O)=O)C(/C=C/C)=O	CC=CC(=O)c1c(N)c(=O)c1=O	4	[0, 1, 3, 4]
C1([C@@](CC2=C1C=CC=C2)(O)C)=O	C[C@@]1(O)Cc2ccccc2C1=O	6	[3, 4, 5, 6, 7, 8]
[S+]1(C2N=CC=CC=2)CCCC1	C1CC[S+](c2ncccc2)C1	6	[1, 2, 3, 4, 5, 6]
C(C1=C(I)C=CC=C1)(=S)N(C)C	CN(C)C(=S)c1ccccc1I	6	[1, 2, 4, 5, 6, 7]
C12C(C(=O)C=1C=C(C=C2O)C)=O	Cc1cc(O)c2c(=O)c(=O)c2c1	8	[0, 1, 2, 4, 5, 6, 7, 8]
N1C(=O)CCC1OCC	CCOC1CCC(=O)N1	0	[]
[N+](C1C(=CC(=CC=1)F)C=O)([O-])=O	[O-][N+](=O)c1ccc(F)cc1C=O	6	[1, 2, 3, 4, 5, 6]
N1(OCCCO1)C2C=CC=CC=2	C1CON(c2ccccc2)OC1	6	[6, 7, 8, 9, 10, 11]
C(=O)(CSC1C=C(OC)C=CC=1)O	COc1cccc(SCC(=O)O)c1	6	[4, 5, 6, 9, 10, 11]
N1(C(=NN=C1)SCC(=O)O)C	Cn1cnnc1SCC(=O)O	5	[0, 1, 2, 3, 4]
B(C1=CC(C)=C(C=C1)F)(O)O	Cc1cc(B(O)O)ccc1F	6	[1, 2, 3, 5, 6, 7]
C1(N(C=CN=1)C)SCC(=O)O	Cn1ccnc1SCC(=O)O	5	[0, 1, 2, 3, 4]
N1C(C(CSC(=O)C2=CC=CC=C2)=CNC1=O)=O	O=c1[nH]c(=O)c(CSC(=O)c2ccccc2)c[nH]1	12	[0, 1, 2, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C(N(C1=CC=CC=C1)C)(CSC(=O)C2C=CC=CC=2)=O	CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18]
N1(C(=C(C=O)C=C1C)C)C	Cn1c(C)cc(C=O)c1C	5	[0, 1, 2, 5, 6]
C(C1=C(N)C=CC=C1)(SC2C=CC=CC=2)=O	Nc1ccccc1C(=O)Sc1ccccc1	12	[1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
C1(=C(C2=CC=CC=C2)C(C1=O)Cl)C	CC1=C(c2ccccc2)C(Cl)C1=O	6	[2, 3, 4, 5, 6, 7]
S([O-])(=O)(=O)CCC[N+]1=CC=C(/C=C/C2=CC=C(C=C2)N(C)C)C=C1	CN(C)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1	12	[7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 22, 23]
S([O-])(=O)(=O)CCC[N+]1=CC=C(C=C1)C	Cc1cc[n+](CCCS(=O)(=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
C12(CC3(O)CC(C1)(CC(C2)(C3)O)O)O	OC12CC3(O)CC(O)(C1)CC(O)(C2)C3	0	[]
C12(CC3(I)CC(C1)(CC(C2)(C3)I)I)I	IC12CC3(I)CC(I)(C1)CC(I)(C2)C3	0	[]
N1(C(=C(C#N)C=N1)N)C2=CC=C([N+]([O-])=O)C=C2	Nc1n(c2ccc([N+](=O)[O-])cc2)ncc1C#N	11	[0, 1, 2, 5, 6, 8, 9, 10, 11, 15, 16]
N1C(=CC2=C1C=CC=C2)C=O	O=Cc1[nH]c2ccccc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C2=CC=NC=C2)C=CC=C1	c1ccn(c2ccncc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(C(C2=CC=C(C=C2)Cl)=O)NC=CC=1	Clc1ccc(C(=O)c2[nH]ccc2)cc1	11	[0, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
N1(C(=CC=C1C)C)C2C=CN=CC=2	Cc1ccc(C)n1c1ccncc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
N1C(=NC(=C(C=1N)N=O)N)C2=CN=CC=C2	Nc1nc(c2cccnc2)nc(N)c1N=O	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
C(C1C=C(I)C(=CC=1)C)(=O)O	Cc1ccc(C(=O)O)cc1I	6	[1, 2, 3, 5, 6, 7]
C1(C(=O)O)=C(Cl)CCC1	OC(=O)C1=C(Cl)CCC1	0	[]
C1(C=C(C=CC=C1O)C=O)=O	Oc1cccc(C=O)cc1=O	7	[0, 1, 2, 3, 4, 5, 6]
N1(C(NC(O)=CC1=O)=O)C	Cn1c(=O)[nH]c(O)cc1=O	6	[0, 1, 2, 3, 5, 6]
N1=C(C(NC2=C1C=CN=C2)=O)N	Nc1nc2ccncc2[nH]c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C=CC=C2O)=NC3=C1C=CC=C3	Oc1cccc2nc3ccccc3nc12	14	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14]
C12C(CC(=O)O)=CC=CC(OC=C1)=2	OC(=O)Cc1cccc2occc12	9	[0, 1, 6, 7, 8, 9, 10, 11, 12]
C12C(C=C(C)OC=1C=C(C=C2O)O)=O	Cc1oc2c(c(O)cc(O)c2)c(=O)c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C1(=C(C=C(S1)SCC)C(=O)O)NC(=O)C	CCSc1cc(C(=O)O)c(NC(=O)C)s1	5	[0, 1, 2, 3, 4]
N1(C(C(=NC2=C1C=CC=C2)N)=O)C	Cn1c(=O)c(N)nc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(NC(C)=C(C=1C2C=CC=CC=2)C3C=CC=CC=3)C=O	Cc1[nH]c(C=O)c(c2ccccc2)c1c1ccccc1	17	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C12=C(SC=N1)C=C(C=C2Cl)Cl	Clc1cc(Cl)c2ncsc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N(C(=O)C=C(N1)Cl)C(C)C)=O	CC(C)n1c(=O)[nH]c(Cl)cc1=O	6	[0, 1, 2, 4, 5, 6]
C1(SC(C(OC)C)=C(C=1)Br)[N+]([O-])=O	COC(C)c1sc([N+](=O)[O-])cc1Br	5	[0, 1, 2, 7, 8]
C1(C(=O)O)C(OC2=CC=C(C=C2)C3=CC=CC=C3)=CC=CC=1	OC(=O)c1c(Oc2ccc(c3ccccc3)cc2)cccc1	18	[0, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C1(=C(C2C=CC=CC(N=C1)=2)N)C(=O)OCC	CCOC(=O)c1cnc2ccccc2c1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C(C(NC2C1=CC3=C(C=CC=C3)C=2)=O)N	Nc1nc2cc3ccccc3cc2[nH]c1=O	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C12=C(C(N)=CC(=C1)OC)N=CC=C2Cl	COc1cc(N)c2nccc(Cl)c2c1	10	[0, 1, 2, 4, 5, 6, 9, 10, 11, 12]
C(C1=C(N=CC=C1)Cl)(NC2=C(C(C(F)(F)F)=CC=C2)C)=O	Cc1c(NC(=O)c2cccnc2Cl)cccc1C(F)(F)F	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 16, 17, 18]
C(C1=C(N=CC=C1)O)(NC2=C(C(C(F)(F)F)=CC=C2)C)=O	Cc1c(NC(=O)c2cccnc2O)cccc1C(F)(F)F	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 16, 17, 18]
C1(=C(C2CCCCC(NC1=O)=2)N)C#N	Nc1c2CCCCc2[nH]c(=O)c1C#N	6	[0, 1, 2, 7, 8, 9]
C1(=C(C(=C(OC)C=C1OC)I)O)C(=O)C	COc1cc(OC)c(C(=O)C)c(O)c1I	6	[0, 1, 2, 3, 6, 7]
C12C(C=C(C)OC=1C=C(C=C2O)OC)=O	COc1cc(O)c2c(=O)cc(C)oc2c1	10	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10]
C12=C(C(I)=C(C=C1OC)O)OC(=CC2=O)C	COc1cc(O)c(I)c2oc(C)cc(=O)c12	10	[0, 1, 2, 4, 5, 6, 10, 11, 12, 13]
C1(C2=C(C=C(C=C2)O)C(OC=1C)=O)C(=O)C	CC(=O)c1c(C)oc(=O)c2cc(O)ccc12	10	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10]
C1(C(C=O)=CN=CC=1)C2C=CC=CC=2	O=Cc1cnccc1c1ccccc1	12	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(C(C(=O)OCC)C(=O)OCC)=C(C(=O)O)C=CC=N1	CCOC(=O)C(C(=O)OCC)c1ncccc1C(=O)O	6	[0, 12, 16, 17, 18, 19]
N1=C(N=C(C)C2=C1C(O)=CC=C2)C3C=CC=CC=3	Cc1c2c(c(O)ccc2)nc(c2ccccc2)n1	16	[0, 1, 2, 3, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C1(=C(OC2C(=C(OC)C=CC=2)OC)C=CC=C1)C(=O)O	COc1cccc(Oc2c(C(=O)O)cccc2)c1OC	12	[0, 1, 3, 4, 5, 8, 9, 10, 13, 14, 15, 16]
C1(C(=O)O)=C(OC2C=C(OC)C=C(C=2)OC)C=CC=C1	COc1cc(OC)cc(Oc2ccccc2C(=O)O)c1	12	[0, 4, 6, 7, 8, 11, 12, 13, 16, 17, 18, 19]
C12C(=NC=CC=1C3=CC=CC=C3)C(O)=CC=C2	Oc1cccc2c1nccc2c1ccccc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16]
C1(C(=O)O)C(OC2C=C(OC)C(=C(C=2)OC)OC)=CC=CC=1	COc1cc(Oc2ccccc2C(=O)O)cc(OC)c1OC	12	[0, 4, 6, 7, 8, 11, 12, 13, 18, 19, 20, 21]
C1(C(=CC=C(C=1)CC/N=C/C2C=C(O)C=CC=2)OC)OC	COc1ccc(CC/N=C/c2cccc(O)c2)cc1OC	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 14, 15, 16]
C1(C(=O)O)C(NCC2=CC(OC)=C(C(=C2)OC)OC)=CC=CC=1	COc1cc(CNc2ccccc2C(=O)O)cc(OC)c1OC	12	[0, 4, 7, 8, 9, 12, 13, 14, 19, 20, 21, 22]
N1(C(=C(C(=O)C)C(N(C1=O)CC)=O)N)CC	CCn1c(N)c(C(=O)C)c(=O)n(CC)c1=O	6	[0, 1, 2, 6, 7, 8]
N12C(C(=O)C(C1)CC#N)=CC=C2	O=C1C(CC#N)Cn2cccc12	5	[0, 1, 9, 10, 11]
C12N(C=CC=1)CCC2=O	O=C1CCn2cccc12	5	[0, 1, 2, 3, 4]
#C1(C(=O)Cl)C([Se]Cl)=CC=CC=1	Cl[Se]c1ccccc1C(=O)Cl	6	[0, 4, 7, 8, 9, 10]
N1(CCC(=O)CCC1)C	CN1CCCC(=O)CC1	0	[]
C1(N=CC(=CN=1)C=O)C2C=CC=CC=2	O=Cc1cnc(c2ccccc2)nc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
N1(N=CC(=C1)C=O)C2C=CC(C)=CC=2	Cc1ccc(n2ncc(C=O)c2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 12, 13]
C1(=C(C=C(C(=O)O)C=C1Cl)Cl)OCC	CCOc1c(Cl)cc(C(=O)O)cc1Cl	6	[0, 1, 2, 3, 7, 8]
N1(N=CC(=C1)C=O)C2C=CC(Br)=CC=2	Brc1ccc(n2ncc(C=O)c2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 12, 13]
C1(C(N(C(C)=CC=1COC)CC(=O)O)=O)C#N	COCc1cc(C)n(CC(=O)O)c(=O)c1C#N	6	[0, 1, 2, 3, 5, 6]
N1N(C(C)=C(C=1C)N)C	Cn1nc(C)c(N)c1C	5	[0, 1, 2, 4, 5]
C1(=NN=CC=N1)N	Nc1nccnn1	6	[0, 1, 2, 3, 4, 5]
N1C(=NN=CC=1N)SC(C)C	CC(C)Sc1nncc(N)n1	6	[0, 1, 2, 3, 4, 5]
C12=C(N=CC=C1C=CN=C2)O	Oc1c2c(ccnc2)ccn1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NN=CC=N1)C2C=CC=CC=2	c1ccc(c2nccnn2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
S(N1CCOCC1)(C(Cl)CCC)(=O)=O	CCCC(Cl)S(=O)(=O)N1CCOCC1	0	[]
N1=C(C=NN=C1)O	Oc1ncnnc1	6	[0, 1, 2, 3, 4, 5]
C1(=NC(SC(C)C)=NN=C1)\C(=N/O)N	CC(C)Sc1nncc(/C(=N\O)N)n1	6	[0, 1, 2, 7, 8, 9]
C1(N=C(C#N)C=C2C=1CCCC2)SC(C)C	CC(C)Sc1nc(C#N)cc2CCCCc12	6	[0, 1, 2, 5, 6, 7]
N1=C(\C(=N/OC)C)C=NN=C1SC	CO/N=C(C)/c1cnnc(SC)n1	6	[0, 1, 7, 8, 9, 10]
[N+](C1=C(C2C([N+]([O-])=O)=NC=CC=2)C=CC=N1)([O-])=O	[O-][N+](=O)c1ncccc1c1cccnc1[N+](=O)[O-]	12	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15]
N1C(=NN=CC=1C2=CC=CC=C2)C3C=CC=CC=3	c1ccc(c2cnnc(c3ccccc3)n2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N1=C(C2N=C(C=O)C=NC(N=C1N)=2)O	Nc1nc(O)c2c(ncc(C=O)n2)n1	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
N1(C(CC(C1)C(=O)O)=O)C2=CC(O)=CC=C2	OC(=O)C1CN(c2cccc(O)c2)C(=O)C1	6	[9, 10, 11, 13, 14, 15]
N1(C(CC(C1)C(=O)O)=O)C2C=C(C=C(C=2)Cl)Cl	OC(=O)C1CN(c2cc(Cl)cc(Cl)c2)C(=O)C1	6	[9, 10, 11, 12, 13, 14]
N1(C=C(C#N)C2=C1C=CC=C2)CC(=O)O	OC(=O)Cn1cc(C#N)c2ccccc12	9	[0, 1, 2, 5, 6, 7, 8, 9, 10]
N1C(C(C)=NNC1=O)=O	Cc1n[nH]c(=O)[nH]c1=O	6	[0, 1, 2, 4, 5, 6]
C1(=C(C=C(C=C1Br)C(=O)C)Br)OC	COc1c(Br)cc(C(=O)C)cc1Br	6	[0, 1, 2, 3, 4, 5]
N1C(=NNC=1)N	Nc1n[nH]cn1	5	[0, 1, 2, 3, 4]
C1(NC=NN=1)S	Sc1[nH]cnn1	5	[0, 1, 2, 3, 4]
N1NC([S-])=CN=1	[S-]c1[nH]nnc1	5	[0, 1, 2, 4, 5]
C(NC1=NC=CS1)(C2=C(N=CC=C2)O)=O	Oc1ncccc1C(=O)Nc1sccn1	11	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(NC(C2=C(N=CC=C2)O)=O)=NC(C)=CS1	Cc1csc(NC(=O)c2cccnc2O)n1	11	[0, 3, 4, 5, 6, 7, 8, 11, 12, 14, 15]
N1(C(NC2=NC=CC=C(C1=O)2)=O)C3=CC=CC=C3	O=c1[nH]c2ncccc2c(=O)n1c1ccccc1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C1(=C2N=CC(Cl)=CC2=CC=C1Cl)C(=O)O	OC(=O)c1c(Cl)ccc2cc(Cl)cnc12	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C(C1C=C(NC(C(=O)O)C)C=CC=1)(F)(F)F	CC(Nc1cccc(C(F)(F)F)c1)C(=O)O	6	[1, 2, 3, 10, 11, 12]
N1C(=O)COC(C1)=O	O=C1COC(=O)CN1	0	[]
[N+]1(=C(C=CC(=C1)Cl)Br)[O-]	[O-][n+]1cc(Cl)ccc1Br	6	[0, 1, 2, 3, 4, 5]
N1=C(SC2C=CC(=CC=2)Cl)C=CC(=C1)Cl	Clc1ccc(Sc2ncc(Cl)cc2)cc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
C(=O)(NCCCCCC(=O)O)CCCCCC	CCCCCCC(=O)NCCCCCC(=O)O	0	[]
C(OC(C)(C)C)(=O)CCCCNC(=O)CCCCCCC	CCCCCCCC(=O)NCCCCC(=O)OC(C)(C)C	0	[]
C(=O)(OC)CNC	CNCC(=O)OC	0	[]
C(COC(=O)NCCCC(C(=O)O)N)(Cl)(Cl)Cl	NC(CCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	0	[]
C(COC(=O)NCCCCC(C(=O)O)N)(Cl)(Cl)Cl	NC(CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	0	[]
C(=O)(OCCCC)CCCCCCCC(=O)OCCCC	CCCCOC(=O)CCCCCCCC(=O)OCCCC	0	[]
C(\C=C/C(=O)OCCCCCCCCCCOC(\C=C/C(=O)O)=O)(=O)O	OC(=O)/C=C\C(=O)OCCCCCCCCCCOC(=O)/C=C\C(=O)O	0	[]
N1C(=C(C)NC(C=1C)=O)C	Cc1[nH]c(=O)c(C)nc1C	6	[0, 1, 2, 4, 5, 6]
N1C2=C(CCCC2)NC(C=1)=O	O=c1[nH]c2CCCCc2nc1	6	[0, 1, 2, 7, 8, 9]
C1(N(N=C(C=1)C(=O)O)C2=CC=CC=C2)C(=O)O	OC(=O)c1nn(c2ccccc2)c(C(=O)O)c1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
C1(=NN(C2C=CC=CC=2)C(=C1O)C)C(F)(F)F	Cc1n(c2ccccc2)nc(C(F)(F)F)c1O	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(=NN(C2=CC=C(C)C=C2)C(=C1O)C)C(F)(F)F	Cc1ccc(n2nc(C(F)(F)F)c(O)c2C)cc1	11	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
C1(C(=C(C2C=CC=CC=2)N(N=1)CCO)O)C(F)(F)F	OCCn1nc(C(F)(F)F)c(O)c1c1ccccc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1(N=C(C(=O)OCC)C=C1O)C(=O)NC	CCOC(=O)c1cc(O)n(C(=O)NC)n1	5	[0, 1, 2, 8, 9]
N1=C(C(=NC2C1=CC(=CC=2)Cl)O)O	Oc1nc2ccc(Cl)cc2nc1O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1(C(NC2C=CC(=CC=2)Cl)=O)C(C(C)=NN=C1C)=N	Cc1nnc(C)c(=N)n1C(=O)Nc1ccc(Cl)cc1	12	[0, 3, 4, 5, 6, 7, 8, 11, 12, 14, 15, 16]
N1(N=NC2=C1C=CC=C2)CC(=O)OCC	CCOC(=O)Cn1nnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(N=C2C=CC=CC(=N1)2)CC(=O)OCC	CCOC(=O)Cn1nc2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1C(=C(CC)C(=NC=1N)C)O	CCc1c(C)nc(N)nc1O	6	[0, 1, 2, 5, 6, 7]
N1C(=C(C)C(=NC=1N)CC)O	CCc1nc(N)nc(O)c1C	6	[0, 1, 2, 4, 5, 6]
N1C(=C(C)C(=NC=1N)CC)Cl	CCc1nc(N)nc(Cl)c1C	6	[0, 1, 2, 4, 5, 6]
N1C(=C(CCC)C(=NC=1N)C)Cl	CCCc1c(C)nc(N)nc1Cl	6	[0, 1, 2, 6, 7, 8]
N1C(=C(CC2C=CC=CC=2)C(=NC=1N)C)Cl	Cc1nc(N)nc(Cl)c1Cc1ccccc1	12	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1#CCCCC/C(=N/O)CCC1	O/N=C1/CCCCC#CCCC1	0	[]
C1(B(CC)CC)=NC=CC=C1	CCB(CC)c1ncccc1	6	[0, 6, 7, 8, 9, 10]
C12(OC1C3=CC=CC=C3)C(=O)CCCCCC2	O=C1CCCCCCC21OC2c1ccccc1	6	[3, 4, 5, 6, 7, 8]
C1(N=NNN=1)C2=CN=CC=C2	[nH]1nnc(c2cccnc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(N=NNN=1)C2=C(C=CC(=C2)C)C	Cc1ccc(C)c(c2n[nH]nn2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C(/C1=C(C=CC(=C1)Br)OCCCCCC)=C/C(=O)C	CCCCCCOc1c(/C=C/C(=O)C)cc(Br)cc1	6	[1, 2, 3, 4, 5, 6]
C1(N=NNN=1)C2C=CN=CC=2	[nH]1nnc(c2ccncc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C(N/N=C1/C=CCCC1)(=O)N	NC(=O)N/N=C/1CCCC=C1	0	[]
C12CC1CCCCCCCCCC2O	OC1CCCCCCCCCC2CC12	0	[]
C1(C(CCC(C(CC1)Br)Br)Br)Br	BrC1CCC(Br)C(Br)CCC1Br	0	[]
[N+](#N)CC(C1=CC=C(OC(=O)C)C=C1)=O	CC(=O)Oc1ccc(C(=O)C[N+]#N)cc1	6	[4, 5, 6, 7, 12, 13]
C1(N=NNN=1)C2C=C(C)C=CC=2	Cc1cccc(c2n[nH]nn2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11]
C(=C(C1C=CC=CC=1)C2=CC=CC=C2)(C(C3=CC=CC=C3)C4C=CC=CC=4)Br	BrC(=C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
N1C=C(CO)C=CC=1CO	OCc1ccc(CO)nc1	6	[0, 1, 2, 5, 6, 7]
[N+](#N)CC(=O)CCCCCCCCC(C[N+]#N)=O	N#[N+]CC(=O)CCCCCCCCC(=O)C[N+]#N	0	[]
C(=C/C1=CC(OC)=C(C(=C1)OC)OC)(\C#N)C2C=CC(Cl)=CC=2	COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)cc(OC)c1OC	12	[2, 3, 4, 7, 8, 9, 16, 17, 18, 19, 21, 22]
C1(C#N)=CC(=C(C#N)C=C1C)C	N#Cc1cc(C)c(C#N)cc1C	6	[0, 3, 4, 5, 8, 9]
C12(C(C3CC=C4C(C(CC1)3)(CCC(N=[N+]=[N-])C4)C)CCC2C(=O)C)C	CC(=O)C1CCC2C3CC=C4CC(N=[N+]=[N-])CCC4(C)C3CCC12C	0	[]
C1(C(=C(C(C)=C(C=1O)Br)Br)Br)Br	Cc1c(Br)c(O)c(Br)c(Br)c1Br	6	[0, 1, 2, 3, 5, 6]
[S-](C1=CC(=CC=C1Br)Br)(=O)=O	Brc1ccc(Br)c([S-](=O)=O)c1	6	[1, 2, 3, 4, 5, 6]
C(=O)([C@H](CCC1=CC=CC=C1)N)OCC	CCOC(=O)[C@H](N)CCc1ccccc1	6	[6, 7, 8, 9, 10, 11]
N1=C(C(OC)=CN=C1O)O	COc1cnc(O)nc1O	6	[0, 1, 2, 5, 6, 7]
C1(=C(N=CN1C)NC)C(=O)NC	CNC(=O)c1n(C)cnc1NC	5	[0, 1, 2, 3, 4]
N(C(CC1C=CC=CC=1)C2C=CC=CC=2)C(=O)CCl	ClCC(=O)NC(Cc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C(C(C1=CC=C(/C=C/C2C=CC=CC=2)C=C1)C)(=O)O	CC(C(=O)O)c1ccc(/C=C/c2ccccc2)cc1	12	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15]
C1(N(C2=CC=CC=C(O1)2)CC=C)=O	C=CCn1c(=O)oc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(C(Br)(C)C)=O)C2C(=CC=CC=2)CCC1	CC(C)(Br)C(=O)N1CCCc2ccccc12	6	[7, 8, 9, 10, 11, 12]
N1(C(C2C=CC(=CC=2)C)=O)C=NC=C1	Cc1ccc(C(=O)n2ccnc2)cc1	11	[0, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
C1(N(C2=CC=CC=C(O1)2)CCC)=S	CCCn1c(=S)oc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N(C2C=CC=CC(S1)=2)C)=O	Cn1c(=O)sc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1=C([S+]([O-])C2C=CC=CC=2)C=CC=C([S+]([O-])C3=CC=CC=C3)1	c1ccc([S+]([O-])c2nc([S+]([O-])c3ccccc3)ccc2)cc1	18	[0, 1, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21]
[S+](C1C(C)=CC=CC=1)(C2=NC=CC=C2)[O-]	Cc1ccccc1[S+]([O-])c1ncccc1	12	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
[S+](C1=NC=CC=C1)([O-])C2C=CC=CC=2	[O-][S+](c1ccccc1)c1ncccc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
N1=C([S+]([O-])C)C=CC=C1[S+]([O-])C	C[S+]([O-])c1cccc([S+](C)[O-])n1	6	[0, 1, 5, 6, 7, 8]
N12C(=C(C=O)N=C1C=CC=C2)Cl	Clc1n2ccccc2nc1C=O	9	[0, 1, 2, 5, 6, 7, 8, 9, 10]
C1(=C(C2=CC=CC=C(N1C)2)C(=O)C)Cl	Cn1c(Cl)c(C(=O)C)c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N1(C(OC(C)(C)C)=O)[C@](C(=O)O)(CSC1)[H]	CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)O	0	[]
C1(OC(N2CCC(C(=O)O)CC2)=O)C3=C(C=CC=C3)C4=C1C=CC=C4	OC(=O)C1CCN(C(=O)OC2c3ccccc3c3ccccc23)CC1	12	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
N1(C(OCC2C3=C(C=CC=C3)C4=C2C=CC=C4)=O)[C@@H](C(=O)O)CCCC1	OC(=O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2c2ccccc12	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(C2=CC=C(F)C=C2)CC(CC(C1)=O)=O	Fc1ccc(C2CC(=O)CC(=O)C2)cc1	6	[1, 2, 3, 4, 6, 7]
C12=C(C3C=C(OC)C(=CC(C(=N1)C4C(OC)=CC=CC=4)=3)OC)C=NN2C5=CC=CC=C5	COc1ccccc1c1nc2n(c3ccccc3)ncc2c2cc(OC)c(OC)cc12	25	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C12=C(C3C=C(OC)C(=CC(C(=N1)C4C=C(OC)C=CC=4)=3)OC)C=NN2C5C=CC=CC=5	COc1cccc(c2nc3n(c4ccccc4)ncc3c3cc(OC)c(OC)cc23)c1	25	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 17, 18, 19, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C12=C(C3C=C(OC)C(=CC(C(=N1)C4C(=CC=C(C=4)OC)OC)=3)OC)C=NN2C5=CC=CC=C5	COc1ccc(OC)c(c2nc3n(c4ccccc4)ncc3c3cc(OC)c(OC)cc23)c1	25	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 24, 25, 26, 27, 28, 29, 30, 31, 32]
C12=C(C3C=C(OC)C(=CC(C(=N1)C4=CC(OC)=C(C=C4)OC)=3)OC)C=NN2C5C=CC=CC=5	COc1ccc(c2nc3n(c4ccccc4)ncc3c3cc(OC)c(OC)cc23)cc1OC	25	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 17, 18, 19, 24, 25, 26, 27, 28, 29, 30, 31, 32]
C12=C(N=C(C3C(Cl)=CC=CC=3)C4=C1C=C(C(OC)=C4)OC)C(=O)NC2=O	COc1cc2c(c3ccccc3Cl)nc3C(=O)NC(=O)c3c2cc1OC	16	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18]
C12=C(N=C(C3C(OC)=CC=CC=3)C4=C1C=C(C(OC)=C4)OC)C(=O)NC2=O	COc1ccccc1c1nc2C(=O)NC(=O)c2c2cc(OC)c(OC)cc12	16	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19]
C12=C(N=C(C3C=C(OC)C=CC=3)C4=C1C=C(C(OC)=C4)OC)C(=O)NC2=O	COc1cccc(c2nc3C(=O)NC(=O)c3c3cc(OC)c(OC)cc23)c1	16	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 19]
C12=C(N=C(C3=CC(OC)=C(C=C3)OC)C4=C1C=C(C(OC)=C4)OC)C(=O)NC2=O	COc1ccc(c2nc3C(=O)NC(=O)c3c3cc(OC)c(OC)cc23)cc1OC	16	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 14, 15, 16, 17, 18, 21]
C12=C(N=C(C3C(OC)=CC=CC=3)C4=C1C=C(C(OC)=C4)OC)NN=C2C5C=CC=CC=5	COc1ccccc1c1nc2[nH]nc(c3ccccc3)c2c2cc(OC)c(OC)cc12	25	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C12=C(N=C(C3C=C(OC)C=CC=3)C4=C1C=C(C(OC)=C4)OC)NN=C2C5=CC=CC=C5	COc1cccc(c2nc3[nH]nc(c4ccccc4)c3c3cc(OC)c(OC)cc23)c1	25	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 19, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C12=C(N=C(C3C=CC(=CC=3)OC)C4=C1C=C(C(OC)=C4)OC)NN=C2C5C=CC=CC=5	COc1ccc(c2nc3[nH]nc(c4ccccc4)c3c3cc(OC)c(OC)cc23)cc1	25	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 19, 22, 23, 24, 25, 26, 27, 28, 29, 30]
C12=C(N=C(C3=CC(OC)=C(C=C3)OC)C4=C1C=C(C(OC)=C4)OC)NN=C2C5C=CC=CC=5	COc1ccc(c2nc3[nH]nc(c4ccccc4)c3c3cc(OC)c(OC)cc23)cc1OC	25	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 14, 15, 16, 17, 18, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32]
C12=C(N=C(C3C(OC)=CC=CC=3)C4=C1C=C(C(OC)=C4)OC)NN=C2CC5=CC=CC=C5	COc1ccccc1c1nc2[nH]nc(Cc3ccccc3)c2c2cc(OC)c(OC)cc12	25	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 22, 23, 24, 26, 27, 28, 29, 30, 31]
C12=C(N=C(C3C=C(OC)C=CC=3)C4=C1C=C(C(OC)=C4)OC)NN=C2CC5C=CC=CC=5	COc1cccc(c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)c1	25	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 19, 22, 23, 24, 26, 27, 28, 29, 30, 31]
C12=C(N=C(C3=CC=C(C=C3)OC)C4=C1C=C(C(OC)=C4)OC)NN=C2CC5=CC=CC=C5	COc1ccc(c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)cc1	25	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 19, 22, 23, 24, 26, 27, 28, 29, 30, 31]
C12=C(N=C(C3=CC(OC)=C(C=C3)OC)C4=C1C=C(C(OC)=C4)OC)NN=C2CC5C=CC=CC=5	COc1ccc(c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)cc1OC	25	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11, 14, 15, 16, 17, 18, 21, 24, 25, 26, 28, 29, 30, 31, 32, 33]
C1(=C(NN=C1CC)N)C2=CC=CC=C2	CCc1n[nH]c(N)c1c1ccccc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 12, 13]
C1(=C(NN=C1CC)N)C2C=C(OC)C(=CC=2)OC	CCc1n[nH]c(N)c1c1ccc(OC)c(OC)c1	11	[0, 1, 2, 3, 4, 8, 9, 10, 13, 14, 15]
C1(C(=C(N)N(N=1)C2C=CC=CC=2)C3C=C(OC)C(=CC=3)OC)C(F)(F)F	COc1ccc(c2c(N)n(c3ccccc3)nc2C(F)(F)F)cc1OC	17	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 17, 18, 19]
C1(\C(C(=O)OCC)=N/OC)SC(N)=NC=1	CCOC(=O)C(=N/OC)/c1sc(N)nc1	5	[0, 10, 11, 13, 14]
C1(N(N=C(S1)S)C2=CC=C(C=C2)Cl)=S	Sc1sc(=S)n(c2ccc(Cl)cc2)n1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(N(N=C(S1)S)C2=CC=C(C=C2)OC)=S	COc1ccc(n2nc(S)sc2=S)cc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
C1(N(N=C(S1)S)C2=CC=C(C=C2)C)=S	Cc1ccc(n2nc(S)sc2=S)cc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
S1C(=NN=C1SCC)S	CCSc1sc(S)nn1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1S)SCC(=O)OCC	CCOC(=O)CSc1sc(S)nn1	5	[0, 1, 2, 3, 4]
C1(=C(NN=C1C)NN)C(=O)NN	Cc1n[nH]c(NN)c1C(=O)NN	5	[0, 1, 2, 3, 4]
S1C(=NN=C1S)SCC(=O)O	OC(=O)CSc1nnc(S)s1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1SCCC(=O)O)S	OC(=O)CCSc1nnc(S)s1	5	[0, 1, 2, 3, 4]
S1C(=NN=C1SCCN(C)C)S	CN(C)CCSc1sc(S)nn1	5	[0, 1, 2, 3, 4]
C(C(C(=O)O)Br)(C(=O)O)C	CC(C(=O)O)C(Br)C(=O)O	0	[]
C1(=C(OC(=C1)C)C)/C(=N/O)C	Cc1oc(C)c(/C(=N/O)C)c1	5	[0, 1, 2, 3, 4]
C1(=C(C=C(O)C=C1C)O)C=O	Cc1cc(O)cc(O)c1C=O	6	[0, 1, 2, 3, 5, 6]
C1(C(=CC(=CC=1O)C)O)C(=O)O	Cc1cc(O)c(C(=O)O)c(O)c1	6	[0, 1, 2, 3, 4, 5]
[N+]([O-])(=O)CCC1=CC(O)=C(C=C1)OC	COc1ccc(CC[N+](=O)[O-])cc1O	6	[5, 6, 7, 9, 10, 11]
[N+](C1C=C([N+]([O-])=O)C=C(C=1)N)([O-])=O	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	6	[1, 2, 3, 7, 8, 9]
C1(C(OC(C=1O)(CO)C)=O)C	OCC1(C)OC(=O)C(C)=C1O	0	[]
C1(C=C(C)C(=CC=1)O)C(=O)C	CC(=O)c1ccc(O)c(C)c1	6	[0, 1, 2, 4, 5, 6]
C(C(=C)CC)(=O)O	CCC(=C)C(=O)O	0	[]
S1(CC(C(=O)C2C1=CC=CC=2)Br)(=O)=O	BrC1CS(=O)(=O)c2ccccc2C1=O	6	[5, 6, 7, 8, 9, 10]
N1(C=C(C=O)C2=C1C=CC(Br)=C2)C(=O)C	CC(=O)n1cc(C=O)c2cc(Br)ccc12	9	[0, 1, 2, 5, 6, 7, 8, 9, 11]
C12=C(C3=CC(Br)=CC=C(N1)3)CCN(C2)C(=O)C	CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1	9	[0, 1, 2, 3, 4, 6, 7, 8, 9]
C1(=C(C=C(C=C1O)C)O)I	Cc1cc(O)c(I)c(O)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(C=C(C(=C1)Br)OC)O)C(=O)OC	COC(=O)c1cc(Br)c(OC)cc1O	6	[0, 1, 2, 3, 4, 5]
C1(=C(C(Br)=C(C(=C1)Cl)OC)O)C(=O)OC	COC(=O)c1cc(Cl)c(OC)c(Br)c1O	6	[0, 1, 2, 4, 5, 6]
C12C(=O)CCSC1=CC=C(C=2)O	Oc1ccc2SCCC(=O)c2c1	6	[0, 6, 7, 8, 9, 10]
C1=C(C(=CC(=C1OC)OC)CCN)Br	COc1cc(Br)c(CCN)cc1OC	6	[0, 1, 2, 3, 4, 5]
C(C1=NC=CC=C1O)(CC2=CC=CC=C2)(CC3=CC=CC=C3)O	Oc1cccnc1C(O)(Cc1ccccc1)Cc1ccccc1	18	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
C1(C(=C(C)C=CC=1)O)C(=O)CCCl	Cc1cccc(C(=O)CCCl)c1O	6	[0, 1, 2, 4, 5, 6]
C1(SC2=CC=CC=C(C(C=1)=O)2)C(=O)O	OC(=O)c1sc2ccccc2c(=O)c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(C(=CC(=C1)OC)C)O)C(O)(C)C	COc1cc(C)c(O)c(C(C)(C)O)c1	6	[0, 1, 2, 3, 4, 5]
C1(C(=CSC2C1=CC=CC=2)Br)=O	Brc1csc2ccccc2c1=O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=CC=NC=1)OC)OC	COc1ccncc1OC	6	[0, 1, 2, 3, 4, 5]
N1C(=O)CCCC1(C)C	CC1(C)NC(=O)CCC1	0	[]
N1(C(CC(=O)C)CCCC1)C	CN1C(CC(=O)C)CCCC1	0	[]
C1(C(CCC2C1=CC=CC=2)C(=O)C)=O	CC(=O)C1CCc2ccccc2C1=O	6	[4, 5, 6, 7, 8, 9]
C12C3C4=CC=CC=3C=CC=1C=CC=C2C(=C4)N	Nc1cc2cccc3ccc4cccc1c4c23	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
N1C(=C(CO)C(=CC=1C)CO)C	OCc1cc(C)nc(C)c1CO	6	[0, 1, 2, 5, 6, 7]
N1C(=O)CCCCC1CC=C	C=CCC1CCCCC(=O)N1	0	[]
N1C(=CC(C#N)=CC=1Cl)Cl	Clc1cc(C#N)cc(Cl)n1	6	[0, 1, 2, 3, 6, 7]
N1=C(C(=O)O)C=CC=C1C	Cc1cccc(C(=O)O)n1	6	[0, 1, 5, 6, 7, 8]
N1=CC(=C2C=CC=CC(=C1)2)C	Cc1cncc2ccccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C=CC=C2)=CC(=C1)CC	CCc1cnc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C2C(=NC=CC=2)C=CC=1C)C	Cc1ccc2ncccc2c1C	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(C=CC=C2)=C(C(=C1)C)C	Cc1cnc2ccccc2c1C	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C(=C(C=C2C=1C=CC=C2)C)C	Cc1cc2ccccc2nc1C	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=CC=C(CCC2C=CC=CC=2)C=C1	c1ccc(CCc2ccncc2)cc1	12	[0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13]
C(C1N=CC=CC=1)(C2C=CC=CC=2)C3C=CC=CC=3	c1ccc(C(c2ncccc2)c2ccccc2)cc1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C(C1C=NC=CC=1)(C2=CC=CC=C2)C3=CC=CC=C3	c1ccc(C(c2ccccc2)c2cnccc2)cc1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1(C2CC(CC1CC2)O)CCC	CCCN1C2CCC1CC(O)C2	0	[]
N1(C2CC(CC1CC2)O)CC	CCN1C2CCC1CC(O)C2	0	[]
N1(C2CC(CC1CC2)O)C(C)C	CC(C)N1C2CCC1CC(O)C2	0	[]
C12C(N=CC=C1)=CC=CC=2O	Oc1cccc2ncccc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1=C(OC=C(C1=O)O)C(=O)O	OC(=O)c1occ(O)c(=O)c1	6	[0, 1, 2, 3, 4, 5]
N1CCC(C)(C)CC1	CC1(C)CCNCC1	0	[]
N1=C(C(CC)=CC=C1)C	CCc1cccnc1C	6	[0, 1, 2, 5, 6, 7]
N1=C(C(C)=CC=C1C)C	Cc1nc(C)c(C)cc1	6	[0, 1, 2, 4, 5, 6]
N1=CC=C(CC(C)C)C=C1	CC(C)Cc1ccncc1	6	[0, 1, 2, 3, 8, 9]
N1=C(C=C(C(C)(C)C)C=C1C(C)(C)C)C(C)(C)C	CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1	6	[0, 1, 2, 3, 8, 9]
N1=CC=C(CCCC(C)C)C=C1	CC(C)CCCc1ccncc1	6	[0, 1, 2, 3, 10, 11]
[N+](C1C=C(C(=O)O)C(=CC=1)Br)([O-])=O	[O-][N+](=O)c1ccc(Br)c(C(=O)O)c1	6	[1, 2, 3, 7, 8, 9]
C1(=C([N+]([O-])=O)C(OC)=CC=C1N)[N+]([O-])=O	COc1ccc(N)c([N+](=O)[O-])c1[N+](=O)[O-]	6	[0, 1, 5, 8, 9, 10]
C1(C(=CC2=CC=CC=C(C=1)2)N)C(=O)O	Nc1cc2ccccc2cc1C(=O)O	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
N1=C2C(=CC=CC2=CC=C1C)C	Cc1nc2c(C)cccc2cc1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=NC=CC(=C1)C)C2C=CC=CC=2	Cc1ccnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
C1(C(=O)O)CNC(C)=CC1	CC1=CCC(C(=O)O)CN1	0	[]
C1(C(=O)O)C(=NC=CC=1)C	Cc1ncccc1C(=O)O	6	[0, 4, 5, 6, 7, 8]
C1(=CC(=CC=C1Cl)I)O	Oc1cc(I)ccc1Cl	6	[0, 1, 2, 3, 4, 5]
C(C1=CC(C(=O)O)=CC=C1)(F)(F)F	OC(=O)c1cccc(C(F)(F)F)c1	6	[1, 2, 3, 7, 8, 9]
[N+](C1C=C(N)C=CC=1OC)([O-])=O	COc1ccc(N)cc1[N+](=O)[O-]	6	[1, 2, 3, 5, 6, 7]
N1=CC(CCC)=CC=C1	CCCc1cccnc1	6	[0, 1, 2, 6, 7, 8]
N1=C(C=C(C=C1)CC)C	CCc1ccnc(C)c1	6	[0, 1, 2, 3, 4, 5]
N1=CC(CC)=C(C=C1)C	CCc1cnccc1C	6	[0, 1, 2, 5, 6, 7]
[N+](C1C=C(C(=O)O)C=C(C=1)O)([O-])=O	[O-][N+](=O)c1cc(O)cc(C(=O)O)c1	6	[1, 2, 3, 7, 8, 9]
C1(=C([N+]([O-])=O)C=CC(=C1)O)C(=O)O	[O-][N+](=O)c1ccc(O)cc1C(=O)O	6	[0, 1, 5, 6, 7, 8]
S(C1=CC([N+]([O-])=O)=C(C=C1)F)([O-])(=O)=O	[O-][N+](=O)c1cc(S(=O)(=O)[O-])ccc1F	6	[1, 2, 3, 7, 8, 9]
N1=C(N=CCC1=O)OCC	CCOC1=NC(=O)CC=N1	0	[]
S(NC1N=CC=CC=1)(C2C=CC(N)=CC=2)(=O)=O	Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14]
N1C(C(=O)O)=CC(=CC=1O)C	Cc1cc(O)nc(C(=O)O)c1	6	[0, 1, 5, 6, 7, 8]
N1=C(CC2C=CN=CC=2)C=CC=C1	C(c1ccncc1)c1ncccc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=CNC=C1)C2=NC=CC=C2	[nH]1ccc(c2ncccc2)c1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1C(=C(OCCC)C=C(C=1Br)OCCC)Br	CCCOc1cc(OCCC)c(Br)nc1Br	6	[0, 1, 2, 7, 8, 9]
C1(N=C(C(OCC)=CC=1OCC)Br)[N+]([O-])=O	CCOc1cc(OCC)c([N+](=O)[O-])nc1Br	6	[0, 1, 2, 3, 7, 8]
C1(C(OCC2=CC=CC=C2)=C(C)N=CC=1CO)CO	Cc1ncc(CO)c(CO)c1OCc1ccccc1	12	[0, 1, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14]
C(=O)(CCC1CNCCC1)C2C=CC=CC=2	O=C(CCC1CCCNC1)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
C1(N(C(=O)CC1)C)C2C3C(=CC=CC=3)C=CC=2O	CN1C(c2c(O)ccc3ccccc23)CCC1=O	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(C(=NC(C)=CC=1Cl)Cl)C(=O)O	Cc1cc(Cl)c(C(=O)O)c(Cl)n1	6	[0, 1, 2, 3, 5, 6]
C(C1=CC(C2=CC=CC=C2)=NC=C1)(=O)O	OC(=O)c1ccnc(c2ccccc2)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(CC(C(=O)OCC)C(NC1C)C)C(=O)OCC	CCOC(=O)C1CC(C(=O)OCC)C(C)NC1C	0	[]
C1(=NC=CC(=C1)CCC)C2C=CC=CC=2	CCCc1ccnc(c2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
C(C1C=CN=CC=1)(O)(CCCC)CCCC	CCCCC(O)(CCCC)c1ccncc1	6	[1, 2, 3, 4, 5, 6]
O1C(C2=CC=CC=C(C1C(=O)O)2)=O	OC(=O)C1OC(=O)c2ccccc12	6	[2, 3, 4, 5, 6, 7]
N1C=C(Br)C=C(C=1)I	Brc1cncc(I)c1	6	[0, 1, 2, 4, 5, 6]
N1C(CC2C=CC=CC=2)CCCC1	C1CCC(Cc2ccccc2)NC1	6	[3, 4, 5, 6, 7, 8]
[N+](C1C=CC(OC(=O)CN)=CC=1)([O-])=O	NCC(=O)Oc1ccc([N+](=O)[O-])cc1	6	[1, 2, 3, 4, 10, 11]
C12(C(C(CC1)CC2C3C=CC(=CC=3)O)(C)C)C	CC1(C)C2CCC1(C)C(c1ccc(O)cc1)C2	6	[7, 8, 9, 10, 11, 12]
C(=O)(O)CSCC1=CC(OC)=CC=C1	COc1cccc(CSCC(=O)O)c1	6	[6, 7, 8, 11, 12, 13]
[N+](C1C=C(N)C=CC=1OCCC)([O-])=O	CCCOc1ccc(N)cc1[N+](=O)[O-]	6	[1, 2, 3, 5, 6, 7]
C(C(C1=CC=CC=C1)(C2C=CC=CC=2)O)(CN(C)C)C	CC(CN(C)C)C(O)(c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(SC(Br)=CC=1)C(=O)C2=CC=CC=C2	Brc1sc(C(=O)c2ccccc2)cc1	11	[0, 1, 2, 4, 5, 8, 9, 10, 11, 12, 13]
N1=C(CC(CC2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1C	Cc1cccc(CC(c2ccccc2)Cc2ccccc2)n1	18	[0, 1, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
C1(=NC=CC=C1)SC2=CC=C(C=C2)Cl	Clc1ccc(Sc2ncccc2)cc1	12	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12]
N1C(=C(C=C(C=1Br)OCC)Br)Br	CCOc1cc(Br)c(Br)nc1Br	6	[0, 1, 2, 3, 4, 5]
N1C=CC(=CC=1)CCCCCCCCCCO	OCCCCCCCCCCc1ccncc1	6	[0, 1, 2, 3, 4, 5]
C1(=CC(=C(Cl)C=C1Cl)Cl)SC2=NC=C(Cl)C=C2	Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)nc1	12	[0, 1, 2, 3, 5, 6, 10, 11, 12, 13, 15, 16]
[N+]1(=C(SC2C=CC(=CC=2)Cl)C=CC(=C1)Cl)[O-]	[O-][n+]1cc(Cl)ccc1Sc1ccc(Cl)cc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
C1(=CC2=CC=CC=C(N=C1)2)C(O)(C)C	CC(C)(O)c1cnc2ccccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)C)=CC(Br)=CN=C1	CC(=O)c1cncc(Br)c1	6	[0, 4, 5, 7, 8, 9]
N1C(=CC(C#N)=CC=1Br)Br	Brc1cc(C#N)cc(Br)n1	6	[0, 1, 2, 3, 6, 7]
C1(C2=C(C(NCC3=CC=CC=C3)=O)C=CN=C2)=NC(C)(C)CO1	CC1(C)COC(c2cnccc2C(=O)NCc2ccccc2)=N1	12	[1, 2, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
C(C(NC=O)CO)(=O)C1=CC=CC=C1	OCC(NC=O)C(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
N1=CC(/C=C/CCCCC)=CC=C1	CCCCC/C=C/c1cccnc1	6	[0, 1, 2, 10, 11, 12]
N1=C2C(C=CC3C2=CC=CC=3)=C4C(=N1)CCC4	C1Cc2c(C1)c1ccc3ccccc3c1nn2	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1=C2C(C=CC3C2=CC=CC=3)=C4C(=N1)CCCC4	C1CCc2c(C1)nnc1c3ccccc3ccc21	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(NC2=CC=CC=C(C=1)2)C(C3C=CN=CC=3)(O)C	CC(O)(c1[nH]c2ccccc2c1)c1ccncc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
[N+]1(/[N-]CC(C1C)=O)=C/C2=CC=CC=C2	CC1C(=O)C[N-]/[N+]1=C/c1ccccc1	6	[8, 9, 10, 11, 12, 13]
C1(C2C(=CC=CC=2)CCC1CCC(=O)O)=O	OC(=O)CCC1CCc2ccccc2C1=O	6	[1, 2, 3, 4, 5, 6]
S(C1CC(C(=O)C2C1=CC=CC=2)=O)(=O)(=O)O	OS(=O)(=O)C1CC(=O)C(=O)c2ccccc12	6	[6, 7, 8, 9, 10, 11]
N1(C(C(=NC2C1=CC=CC=2)/C=C/C3=CC=CC=C3)=O)C	Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc12	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C(C1N=CC=CC=1)(C2C=CN=CC=2)(C3C=CN=CC=3)O	OC(c1ncccc1)(c1ccncc1)c1ccncc1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N1=C(C(NC2C1=CC=CC=2)=O)/C=C/C3=NC=CC=C3	O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1	16	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1(=NC=CS1)SC2=CC=C(Cl)C=C2	Clc1ccc(Sc2sccn2)cc1	11	[0, 1, 2, 3, 4, 6, 7, 8, 9, 11, 12]
N1(OC2C=CC1CC2)CC3C=CC(C(=O)O)=CC=3	OC(=O)c1ccc(CN2OC3CCC2C=C3)cc1	6	[9, 10, 11, 12, 16, 17]
C1(=NC(CC(=O)O)C(O1)=O)C2C=CC=CC=2	OC(=O)CC1N=C(c2ccccc2)OC1=O	6	[10, 11, 12, 13, 14, 15]
C1(=NC(C)(C)CO1)C2=CC(C(=O)C)=CN=C2	CC(=O)c1cncc(C2=NC(C)(C)CO2)c1	6	[7, 8, 9, 13, 14, 15]
C1(=CNC2C1=CC=CC=2)CC(C(=O)OC)C	COC(=O)C(C)Cc1c[nH]c2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1(N(C2C(N(CCCl)CC2)=O)C=CC(N1)=O)=O	ClCCN1C(=O)C(n2ccc(=O)[nH]c2=O)CC1	6	[0, 1, 11, 12, 13, 14]
C12(C3CN4C(O)C(C3)CC1C4)SCCS2	OC1N2CC3CC1CC(C2)C13SCCS1	0	[]
C1(S(=O)(=O)C)C=C(C(Cl)=CC=1Cl)Cl	CS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	6	[0, 5, 6, 7, 9, 10]
C12N=CN(C=1N=CN=C2N)CCC(CO)CO	Nc1ncnc2n(CCC(CO)CO)cnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C(C1C=C(C(NC(C)(C)C)=O)C=NC=1)(NC(C)(C)C)=O	CC(C)(C)NC(=O)c1cc(C(=O)NC(C)(C)C)cnc1	6	[1, 2, 3, 11, 12, 13]
C1(C(=C(Cl)N=C(C=1Br)C)C#N)C(=O)OCC	CCOC(=O)c1c(Br)c(C)nc(Cl)c1C#N	6	[0, 1, 2, 4, 5, 6]
N1C(=CC(C(=O)O)=CC=1OCC)OCC	CCOc1cc(C(=O)O)cc(OCC)n1	6	[0, 1, 2, 3, 7, 8]
C1(C(=C(O)N=C(C=1Br)C)C#N)C(=O)OCC	CCOC(=O)c1c(Br)c(C)nc(O)c1C#N	6	[0, 1, 2, 4, 5, 6]
C1(C(=C(O)N=C(C=1Cl)C)C#N)C(=O)OCC	CCOC(=O)c1c(Cl)c(C)nc(O)c1C#N	6	[0, 1, 2, 4, 5, 6]
C1(C2=CN=C(OC)C=C2)=CNC=C1	COc1ncc(c2c[nH]cc2)cc1	11	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11, 12]
C(=C(/C1=CC=CC=C1)N)(/C#N)C2N=CC=CC=2	NC(=C(/C#N)c1ncccc1)/c1ccccc1	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
N1C(C(=O)O)=CC=CC=1N	Nc1cccc(C(=O)O)n1	6	[0, 1, 5, 6, 7, 8]
N1=C(Br)C=CC=C1O	Oc1cccc(Br)n1	6	[0, 1, 3, 4, 5, 6]
O1C(=NN=C1S)C2C=C(Br)C(=CC=2)N	Nc1ccc(c2oc(S)nn2)cc1Br	11	[0, 1, 2, 3, 4, 6, 7, 8, 10, 11, 12]
N1=C(N(N)C=C1C2C=CC(=CC=2)C)N	Cc1ccc(c2nc(N)n(N)c2)cc1	11	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
N1=CN(CCCC)C=C1/C=C/C(=O)O	CCCCn1cnc(/C=C/C(=O)O)c1	5	[0, 1, 2, 7, 8]
C1(C(=CC=C(C=1)CC(=O)NC)OC)OC	CNC(=O)Cc1ccc(OC)c(OC)c1	6	[0, 1, 2, 3, 4, 5]
C1(=C(C=CC(=C1)OCC2=CC=CC=C2)C=O)O	Oc1cc(OCc2ccccc2)ccc1C=O	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
C1(C(=CC(C(=O)NC)=CC=1OC)OC)OC	CNC(=O)c1cc(OC)c(OC)c(OC)c1	6	[0, 1, 2, 3, 8, 9]
C(C1C=CC(OC)=CC=1)(=O)NC	CNC(=O)c1ccc(OC)cc1	6	[1, 2, 3, 4, 7, 8]
C12=NC=CC=C1C=CC=C2O	Oc1cccc2cccnc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(C(=O)O)=C(NC)C=CC=C1	CNc1ccccc1C(=O)O	6	[0, 4, 7, 8, 9, 10]
C12C(OCO1)=CC=C(C=2)CO	OCc1ccc2OCOc2c1	6	[0, 1, 5, 6, 7, 8]
[N+](C1=CC(C=O)=CC=C1)([O-])=O	[O-][N+](=O)c1cccc(C=O)c1	6	[1, 2, 3, 6, 7, 8]
C(C1=CC(OC)=CC=C1)(=O)NC	CNC(=O)c1cccc(OC)c1	6	[1, 2, 3, 6, 7, 8]
C(C1=C(C)C=CC=C1)(=O)NC	CNC(=O)c1ccccc1C	6	[1, 2, 4, 5, 6, 7]
C12=C(OCO1)C=CC(=C2)CC(=O)O	OC(=O)Cc1ccc2OCOc2c1	6	[0, 1, 5, 6, 7, 8]
N1(C=C(/C=C/C(=O)OCC)C2C1=CC=CC=2)C	CCOC(=O)/C=C/c1cn(C)c2ccccc12	9	[0, 1, 2, 10, 11, 12, 13, 14, 15]
[N+](C1C(/C=C(/C(=O)OCC)CC)=CC(=C(C=1)OC)OC)([O-])=O	CCOC(=O)/C(=C/c1cc(OC)c(OC)cc1[N+](=O)[O-])CC	6	[1, 2, 12, 13, 14, 15]
[N+](C1=C(O)C=CC=C1O)([O-])=O	[O-][N+](=O)c1c(O)cccc1O	6	[1, 2, 4, 5, 6, 7]
C1(C(=C(OC)C(=CC=1)OC)OC)C(=O)O	COc1ccc(C(=O)O)c(OC)c1OC	6	[0, 1, 2, 5, 6, 7]
[N+](C1=CC=C(CBr)C=C1)([O-])=O	[O-][N+](=O)c1ccc(CBr)cc1	6	[1, 2, 3, 4, 7, 8]
C1(C(=CC(=C(C=1)OC)OC)OC)C=O	COc1cc(OC)c(C=O)cc1OC	6	[0, 1, 2, 3, 4, 5]
C1(C(=CC=C(C=1)O)C=O)C	Cc1cc(O)ccc1C=O	6	[0, 1, 2, 3, 4, 5]
C1(=CC(OC)=C(C=C1C)OC)C=O	COc1cc(C)c(C=O)cc1OC	6	[0, 1, 2, 5, 6, 7]
C12C(OCC=1C=C3C(=C2)OCO3)=O	O=C1OCc2cc3OCOc3cc12	6	[0, 4, 5, 6, 7, 8]
C(=C/C1OC=CC=1)(/C(=O)O)CC=C	OC(=O)/C(=C/c1occc1)CC=C	5	[2, 3, 4, 5, 6]
C1(C(NC2=CC=CC=C2)=O)C(=CC3OCOC(C=1)=3)Br	Brc1cc2OCOc2cc1C(=O)Nc1ccccc1	12	[0, 3, 4, 5, 6, 7, 8, 10, 11, 12, 16, 17]
C1(C(=CC=C(C=1)OC)C=O)OCC2=CC=CC=C2	COc1ccc(C=O)c(OCc2ccccc2)c1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 17]
[N+](C1C(/C=C(/C(=O)O)CC=C)=CC=C(C=1)Cl)([O-])=O	[O-][N+](=O)c1cc(Cl)ccc1/C=C(CC=C)/C(=O)O	6	[1, 2, 11, 12, 13, 14]
C1(/C=C(/C(=O)O)C)=CNC2=C1C=CC=C2	CC(=C/c1c[nH]c2ccccc12)/C(=O)O	9	[0, 7, 8, 9, 10, 11, 12, 13, 14]
C1(C2=C(OCO2)C=CC=1CN(C)C)CO	CN(C)Cc1ccc2OCOc2c1CO	6	[0, 1, 2, 6, 7, 8]
C1(C(=O)O)C(C=O)=CC=CC=1OC	COc1cccc(C=O)c1C(=O)O	6	[0, 4, 7, 8, 9, 10]
O1C2=C(C=CC3C2=CC=CC=3)C=C(C1=O)Cl	Clc1cc2ccc3ccccc3c2oc1=O	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C1(N(C(O)C2=C1C(OC)=CC=C2)C)=O	COc1cccc2C(O)N(C)C(=O)c12	6	[4, 5, 6, 9, 10, 11]
C(/C(=O)O)(=C/C1=CC=CC=C1)CC=C	OC(=O)/C(=C/c1ccccc1)CC=C	6	[5, 6, 7, 8, 9, 10]
C1(=C(C=C(C=C1)OC)O)C(=O)CC	CCC(=O)c1ccc(OC)cc1O	6	[0, 1, 2, 3, 4, 5]
C1(C(=O)C2=CC=CC=C2)C(=CC=C(C=1)OC)O	COc1cc(C(=O)c2ccccc2)c(O)cc1	12	[0, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
N1(C(C2=CC=CC(=C(C1O)2)OC)=O)C	COc1cccc2C(=O)N(C)C(O)c12	6	[2, 3, 4, 5, 6, 7]
C1(/C=C/C(=O)OCC)C(=CC2=CC=CC=C(C=1)2)O	CCOC(=O)/C=C/c1c(O)cc2ccccc2c1	10	[0, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1(OC(C2C=C3OCOC(=CC=2)3)=O)C(=CC(=CC=1OC)CC=C)C=O	COc1cc(CC=C)cc(C=O)c1OC(=O)c1ccc2OCOc2c1	12	[0, 3, 4, 5, 9, 10, 11, 13, 14, 15, 16, 17]
C1(=C(C2C=CC(OC(C=C1)=2)(C)C)OCC3=CC=CC=C3)C(=O)O	CC1(C)C=Cc2c(ccc(C(=O)O)c2OCc2ccccc2)O1	12	[0, 1, 2, 7, 8, 9, 14, 15, 16, 17, 18, 19]
N1(C(C(=C)C)=O)C2C(=CC=CC=2)CCC1	CC(=C)C(=O)N1CCCc2ccccc12	6	[6, 7, 8, 9, 10, 11]
C(NC1=CC=NC=C1)(C(=C)C)=O	CC(=C)C(=O)Nc1ccncc1	6	[2, 3, 4, 5, 6, 7]
C(=C(/NC(=O)C1C=CN=CC=1)C)/C(=O)OCC	CCOC(=O)/C=C(C)/NC(=O)c1ccncc1	6	[5, 6, 7, 8, 9, 10]
C1(=NOC2=C1CCCC2)C(=O)O	OC(=O)c1noc2CCCCc12	5	[0, 1, 2, 3, 4]
S1(C([C@H](C(=O)O)N2C1CC(=O)2)(C)C)(=O)=O	CC1(C)[C@H](C(=O)O)N2C(CC2=O)S1(=O)=O	0	[]
C1(N(N=C(C=1)CC)C)C(=O)O	CCc1cc(C(=O)O)n(C)n1	5	[0, 1, 2, 3, 4]
C(C1C=C(SC2=CC=CC=C2)C=CC=1)(=O)O	OC(=O)c1cc(Sc2ccccc2)ccc1	12	[1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13]
S(C1C(C(=O)O)=CC=CC=1)(C2C3=C(C=CC=C3)C=CC=2)=O	OC(=O)c1ccccc1S(=O)c1c2c(cccc2)ccc1	16	[1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
S(C1=C(SC2=C(C(=O)O)C=CC=C2)C=CC3C1=CC=CC=3)(=O)(=O)N	NS(=O)(=O)c1c(Sc2ccccc2C(=O)O)ccc2ccccc12	16	[1, 2, 4, 5, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
S(C1=C(SC2=C(C(=O)O)C=CC=C2)C=C(C=C1)C)(=O)(=O)NC	CNS(=O)(=O)c1ccc(C)cc1Sc1ccccc1C(=O)O	12	[1, 2, 4, 5, 9, 10, 11, 12, 13, 14, 15, 16]
N1=NNC(=N1)CCOC2C=CC(Cl)=CC=2	Clc1ccc(OCCc2[nH]nnn2)cc1	11	[0, 1, 2, 3, 4, 8, 9, 10, 11, 13, 14]
C1=C(C2=CC=CC(=C(OC1=O)2)C)O	Cc1cccc2c(O)cc(=O)oc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(=C(C2=CC=CC(=C(OC1=O)2)C)O)N	Cc1cccc2c(O)c(N)c(=O)oc12	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C(NC1=C(Cl)C=CC=C1)(=S)N	NC(=S)Nc1ccccc1Cl	6	[2, 3, 5, 6, 7, 8]
C(NC1=CC(C(=O)O)=CC=C1)(=S)N	NC(=S)Nc1cccc(C(=O)O)c1	6	[2, 3, 4, 8, 9, 10]
N12C(=NC3C1=CC(=CC=3)Cl)SCC2=O	Clc1ccc2nc3SCC(=O)n3c2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N12C(=NC3C1=CC(=CC=3Cl)Cl)SCC2=O	Clc1cc(Cl)c2nc3SCC(=O)n3c2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N12C(=NC=N1)SC=C2C3C=CC(Br)=CC=3	Brc1ccc(c2csc3n2ncn3)cc1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14]
N12C(=NC=N1)SC=C2C3C=CC(Cl)=CC=3	Clc1ccc(c2csc3n2ncn3)cc1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14]
C12N(C(C3C=CC(Cl)=CC=3)=CS1)CC(N=2)C	CC1CN2C(=N1)SC=C2c1ccc(Cl)cc1	6	[3, 4, 5, 6, 8, 9]
N12C(SC=C1C3=CC=C(C=C3)N)=NCCCC2	Nc1ccc(C2=CSC3=NCCCCN23)cc1	6	[5, 6, 7, 8, 9, 10]
C12=NC3=C(C=C(C=C(N1CCS2)3)Br)Cl	Clc1cc(Br)cc2n3CCSc3nc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C12N(C3=CC=C(C=C(N=1)3)Br)C(=O)CS2	Brc1ccc2n3C(=O)CSc3nc2c1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N12C(=NC(=N1)C3=CC=C(C=C3)Cl)SCC2=O	Clc1ccc(c2nn3C(=O)CSc3n2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
C1(=NC2CCCCC(N1)2)SCC(=O)O	OC(=O)CSC1=NC2CCCCC2N1	0	[]
N1C(NC2=CC=CC=C2)=CC=C3C=1C=CC=C3	N(c1ccccc1)c1nc2c(cccc2)cc1	16	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C12NC(C=C(C=1CCCC2)C)=O	Cc1cc(=O)[nH]c2CCCCc12	6	[0, 1, 2, 3, 4, 5]
C1(=CNC(=O)C=C1)C(=O)OCC	CCOC(=O)c1c[nH]c(=O)cc1	6	[0, 1, 2, 3, 5, 6]
[N+]1(=C(C=C(C#N)C=C1)SC)C	CSc1cc(C#N)cc[n+]1C	6	[0, 1, 2, 3, 6, 7]
C1(C=C(C(=O)N)C=CN1C)=O	Cn1ccc(C(=O)N)cc1=O	6	[0, 1, 2, 6, 7, 8]
N1(C2=C(C=CC(=C2)CCl)C(=CC1=O)CCl)C	Cn1c(=O)cc(CCl)c2ccc(CCl)cc12	10	[0, 1, 2, 3, 4, 5, 6, 9, 10, 11]
C1(C2C(C(=O)O)C(N1C)CC=C2C(=O)O)=O	CN1C2CC=C(C(=O)O)C(C1=O)C2C(=O)O	0	[]
C1(C(C(=O)O)C2CNC1CC2)C(=O)O	OC(=O)C1C2CCC(NC2)C1C(=O)O	0	[]
N12C(=C(N)C(=C1C=CC=C2)C#N)C(=O)C	CC(=O)c1n2ccccc2c(C#N)c1N	9	[0, 1, 2, 4, 5, 6, 7, 8, 9]
C1(C2C(C(=O)O)C(N1CC)CC=C2C(=O)O)=O	CCN1C2CC=C(C(=O)O)C(C1=O)C2C(=O)O	0	[]
C1(N(C=CC2C1=CC=CC=2)C)=S	Cn1ccc2ccccc2c1=S	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12[C@@H]([C@@H](CCC=1C=CC=C2)O)O	O[C@@H]1CCc2c([C@@H]1O)cccc2	6	[0, 7, 8, 9, 10, 11]
C12[C@H]([C@H](CCC=1C=CC=C2)O)N	N[C@H]1[C@H](O)CCc2ccccc12	6	[0, 7, 8, 9, 10, 11]
C12C(=C(C=CC1=CC=NC=2)OC)N	COc1ccc2ccncc2c1N	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(NCCC=1C(C)=CC=C2C)=O	Cc1ccc(C)c2C(=O)NCCc12	6	[0, 5, 6, 8, 9, 10]
C12=C(C(=CC=C1C=CN=C2)OC)I	COc1ccc2ccncc2c1I	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=NC=CC1=CC=C(C=2)O)I	Oc1ccc2ccnc(I)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=NC=CC1=CC=C(C=2)OC)I	COc1ccc2ccnc(I)c2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C12C(=C(C)C=C(C=1C)OC)CC[C@@H](C2)[C@@H](C(=O)O)C	COc1cc(C)c2CC[C@@H]([C@@H](C)C(=O)O)Cc2c1C	6	[0, 1, 2, 4, 5, 6]
[N+]1(C=C2C=C(OC)C=CC(=CC=1)2)[O-]	COc1ccc2cc[n+]([O-])cc2c1	10	[0, 1, 2, 3, 4, 7, 8, 9, 10, 11]
C12NC(=O)CCC=1C(C)=CC=C2C	Cc1ccc(C)c2NC(=O)CCc12	6	[0, 6, 7, 9, 10, 11]
[N+](C1C2C(=CC=NC=2)C=CC=1OC)([O-])=O	COc1ccc2ccncc2c1[N+](=O)[O-]	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N1(C(C2=CC(N)=CC=C(C1)2)=O)CC(=O)O	Nc1ccc2CN(CC(=O)O)C(=O)c2c1	6	[2, 3, 4, 6, 7, 8]
C1(=C(OCC1=O)N)C(=O)OCC	CCOC(=O)C1=C(N)OCC1=O	0	[]
N1(C(=O)NCCCl)C(C(=O)O)CCC1	OC(=O)C1N(C(=O)NCCCl)CCC1	0	[]
C1(C(F)(F)F)=C(C(=CC(=C1)C(=O)O)Cl)N	Nc1c(Cl)cc(C(=O)O)cc1C(F)(F)F	6	[0, 5, 6, 7, 8, 9]
C(NC(C)C)(=O)C1C=CC=CC=1	CC(C)NC(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
N1C(=C(C#N)C(=NC=1SC)N)SC	CSc1nc(N)c(C#N)c(SC)n1	6	[0, 1, 2, 5, 6, 7]
C1(C(=O)NC)=C(OC)C=CC=C1C	CNC(=O)c1c(C)cccc1OC	6	[0, 5, 8, 9, 10, 11]
N1C(=C(C(=O)NC=1C2=CC=CC=C2)C#N)SC	CSc1nc(c2ccccc2)[nH]c(=O)c1C#N	12	[0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=C(N=C(NC1=O)C)SC)C#N	CSc1nc(C)[nH]c(=O)c1C#N	6	[0, 1, 2, 3, 4, 5]
C1(N=C(N=C(C=1C#N)O)C2=CC=CC=C2)NC3C=CC(=CC=3)Cl	Oc1c(C#N)c(Nc2ccc(Cl)cc2)nc(c2ccccc2)n1	18	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
N1C(=C(C#N)C(NC=1SC)=O)SC	CSc1[nH]c(=O)c(C#N)c(SC)n1	6	[0, 1, 2, 5, 6, 7]
C1(C2C(=CC=CC=2O)C(C(=C1)C)=O)=O	CC1=CC(=O)c2c(O)cccc2C1=O	6	[1, 2, 3, 4, 5, 6]
C12C(=C(O)N=NC=1OC)NN=N2	COc1nnc(O)c2[nH]nnc12	9	[0, 1, 2, 4, 5, 6, 9, 10, 11]
C(=C(C1=CC=C(N(C)C)C=C1)N)(C#N)C#N	CN(C)c1ccc(C(=C(C#N)C#N)N)cc1	6	[2, 3, 4, 5, 9, 10]
C12C(N=NN1)=C(C)N=NC=2O	Cc1nnc(O)c2[nH]nnc12	9	[0, 1, 2, 3, 4, 5, 7, 8, 9]
N1=C(C(N)=CC(=N1)C)Cl	Cc1cc(N)c(Cl)nn1	6	[0, 1, 2, 4, 5, 6]
[N+](NC1=NN=C(Cl)C=C1)([O-])=O	[O-][N+](=O)Nc1ccc(Cl)nn1	6	[2, 3, 4, 5, 7, 8]
C12C(N=NN1)=C(OC)N=NC=2NN	COc1c2nn[nH]c2c(NN)nn1	9	[0, 1, 2, 3, 4, 5, 8, 9, 10]
N1=C(N=C(C(=C1SC)C#N)Cl)C2C=CC=CC=2	CSc1nc(c2ccccc2)nc(Cl)c1C#N	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16]
N1C(=NC2=NN=CC=C(C=1O)2)N	Nc1nc(O)c2ccnnc2n1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1(N(C(C=C(N1CCCO)C)=O)C)=O	Cn1c(=O)cc(C)n(CCCO)c1=O	6	[0, 1, 2, 3, 4, 5]
C1(=C(N=C(N=C1O)C)SC)C(=O)OC	COC(=O)c1c(O)nc(C)nc1SC	6	[0, 1, 2, 3, 4, 5]
C1(C(=NC(=C(C=1N)C#N)SC)C(=O)OCC)C(=O)OCC	CCOC(=O)c1nc(SC)c(C#N)c(N)c1C(=O)OCC	6	[0, 1, 2, 3, 4, 5]
N1(C(N(C2N=C(N)C(=C(C(C1=O)=2)SC)C#N)C)=O)C	CSc1c(C#N)c(N)nc2n(C)c(=O)n(C)c(=O)c12	10	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10]
C12=C(N=C(N=C1SC)N)C3C=CC=CC(S2)=3	CSc1nc(N)nc2c1sc1ccccc21	13	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14, 15]
C1(C(=NNC=1N)N(CCO)C)C#N	CN(CCO)c1n[nH]c(N)c1C#N	5	[0, 1, 2, 3, 4]
C1(C2C(=CC(=CC=2OC)OC)C=C(N1C)C=O)=O	COc1cc(OC)c2c(=O)n(C)c(C=O)cc2c1	10	[0, 1, 2, 3, 4, 5, 6, 11, 12, 13]
N1(C(=O)O)CC2=CC(OC)=C(C=C(CC1)2)OC	COc1cc2CCN(C(=O)O)Cc2cc1OC	6	[5, 6, 7, 10, 11, 12]
N1C(=C(C#N)C(=NC=1N)O)SC	CSc1nc(N)nc(O)c1C#N	6	[0, 1, 2, 5, 6, 7]
N1=C(C(C#N)=C(N=C1N)C2C=CC(Cl)=CC=2)N	Nc1nc(N)c(C#N)c(c2ccc(Cl)cc2)n1	12	[0, 1, 2, 5, 6, 7, 9, 10, 11, 12, 14, 15]
N1=C(C2C=C(Cl)N=NC(N=C1N)=2)O	Nc1nc(O)c2cc(Cl)nnc2n1	10	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10]
C1(C(NC2N=CN=CC=2)=CC=CC=1)C(=O)O	OC(=O)c1ccccc1Nc1ncncc1	12	[0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1(=C2NC(C(=O)O)CS2)C(C3C=CC=CC(C1=O)=3)=O	OC(=O)C1CSC(=C2C(=O)c3ccccc3C2=O)N1	6	[10, 11, 12, 13, 14, 15]
C1(=C2/NC3C=C(Cl)C=CC(O2)=3)/SC4=CC=CC=C(C1=O)4	Clc1ccc2OC(=C3/Sc4ccccc4C3=O)/Nc2c1	12	[3, 4, 5, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C(C1C(C=O)=CC=CC=1OC)(N(C(C)(C)C)C)=O	COc1cccc(C=O)c1C(=O)N(C)C(C)(C)C	6	[1, 2, 5, 6, 7, 8]
N1C(=NC(=C(C=1O)C#N)C#N)C2C=CC=CC=2	Oc1nc(c2ccccc2)nc(C#N)c1C#N	12	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16]
C1(=C(N=C(N=C1O)CCl)SC)C(=O)OC	COC(=O)c1c(O)nc(CCl)nc1SC	6	[0, 1, 2, 3, 4, 5]
C1(N=C(N=C(C=1C#N)O)SC)NC2=CC=C(Cl)C=C2	CSc1nc(O)c(C#N)c(Nc2ccc(Cl)cc2)n1	12	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 17, 18]
C1(C(C2=CC=CC=C(C1=O)2)=O)C3C=C(OC)C(=CC=3)O	COc1cc(C2C(=O)c3ccccc3C2=O)ccc1O	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 16, 17, 18]
C1(=C(C(O)=NC(=N1)C)C#N)NC2C=CC(=CC=2)Cl	Cc1nc(O)c(C#N)c(Nc2ccc(Cl)cc2)n1	12	[0, 1, 2, 4, 5, 6, 11, 12, 13, 14, 15, 16]
C1(N(C(C=C(N1CC(Br)C)C)=O)C)=O	CC(Br)Cn1c(C)cc(=O)n(C)c1=O	6	[0, 1, 2, 3, 4, 5]
C12C(=C(O)C=CC=1O)CCCC2=O	Oc1ccc(O)c2C(=O)CCCc12	6	[0, 1, 2, 4, 5, 6]
C1(C(=O)O)CC(=O)SC1	OC(=O)C1CSC(=O)C1	0	[]
N1(C(=O)OC)C(=S)CCC1	COC(=O)N1CCCC1=S	0	[]
C1(=NC=CN1)S	Sc1[nH]ccn1	5	[0, 1, 2, 3, 4]
C1(=NC=CS1)S	Sc1sccn1	5	[0, 1, 2, 3, 4]
S(C1C=CSC=1)(=O)(=O)N	NS(=O)(=O)c1cscc1	5	[1, 2, 3, 4, 5]
C12=C(N=NS1)SC=C2C#N	N#Cc1csc2nnsc12	8	[0, 1, 2, 3, 4, 5, 6, 7]
C1(CCO)(CCO)CCCCC1	OCCC1(CCO)CCCCC1	0	[]
C12=C(CC(CC1=O)C(=O)O)C=CS2	OC(=O)C1CC(=O)c2sccc2C1	5	[0, 1, 10, 11, 12]
C12=C(C(C(=O)O)=C(S1)Cl)SN=N2	OC(=O)c1c(Cl)sc2nnsc12	8	[0, 1, 2, 6, 7, 9, 10, 11]
C12C(=CSC=1N=NS2)C(=S)N	NC(=S)c1csc2nnsc12	8	[0, 1, 2, 3, 4, 5, 6, 7]
C12N=NSC=1CCC(C(=O)O)C2	OC(=O)C1CCc2snnc2C1	5	[0, 1, 2, 3, 4]
C1(SC(Cl)=CC=1)C2(CC(=O)O)CCCCC2	OC(=O)CC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(SC=CC=1)C2(CCO)CCCCC2	OCCC1(c2sccc2)CCCCC1	5	[0, 1, 2, 3, 4]
[NH+]1C(SC(C(=O)O)C(C)C)=CC=CC=1	CC(C)C(Sc1[nH+]cccc1)C(=O)O	6	[0, 2, 11, 12, 13, 14]
C1(=NC=CS1)SC(C(=O)O)C(C)C	CC(C)C(Sc1nccs1)C(=O)O	5	[0, 1, 2, 3, 4]
C1(SC(C(=O)O)C(C)C)=NC=CC=N1	CC(C)C(Sc1ncccn1)C(=O)O	6	[0, 9, 10, 11, 12, 13]
C(C(=O)O)(SC1C=C(OC)C=C(C=1)OC)C(C)C	COc1cc(OC)cc(SC(C(C)C)C(=O)O)c1	6	[5, 6, 7, 10, 11, 12]
C1(N=C(C=C(C=1)C)C)NC(C([O-])=O)C(C)C	CC(C)C(Nc1nc(C)cc(C)c1)C(=O)[O-]	6	[0, 1, 2, 3, 4, 5]
C1(OC(CC2C1=CC=CC=2O)(C)C)=O	CC1(C)Cc2c(O)cccc2C(=O)O1	6	[4, 5, 6, 7, 8, 9]
C12C(C(=O)O)=CC=CC(OC(=C1)C)=2	Cc1oc2cccc(C(=O)O)c2c1	9	[0, 1, 5, 6, 7, 8, 9, 10, 11]
C12OC(C)C(C=1C=CC=C2C(=O)O)C	CC1Oc2c(cccc2C(=O)O)C1C	6	[0, 5, 6, 7, 8, 9]
C12C(C(=O)O)=CC=CC=1C=C(O2)C	Cc1oc2c(cccc2C(=O)O)c1	9	[0, 1, 5, 6, 7, 8, 9, 10, 11]
C12C(C(=O)O)=CC=CC=1CC(O2)(C)C	CC1(C)Cc2cccc(C(=O)O)c2O1	6	[0, 1, 5, 6, 7, 8]
C1(=C2C(C(C)(C)CO2)=CC(=C1)Cl)C(=O)O	CC1(C)COc2c(C(=O)O)cc(Cl)cc12	6	[0, 1, 2, 8, 9, 10]
C1(=C(C(Br)=CS1)SC)C(=O)O	CSc1c(Br)csc1C(=O)O	5	[0, 1, 2, 4, 5]
C1(C(=C(Br)SC=1)Br)C(=O)OC	COC(=O)c1csc(Br)c1Br	5	[0, 1, 2, 4, 5]
C12=C(SC=C1Br)C(C)=NS2	Cc1nsc2c(Br)csc12	8	[0, 1, 2, 3, 4, 6, 8, 9]
C1(=C(C(Br)=CS1)SC)C(=O)OC	COC(=O)c1scc(Br)c1SC	5	[0, 1, 2, 4, 5]
C12=C(C(Br)=C(S1)Br)C(C)=NS2	Cc1nsc2sc(Br)c(Br)c12	8	[0, 1, 2, 4, 5, 7, 9, 10]
S(C1=CC(=CC=C1N)Br)(=O)(=O)N	Nc1ccc(Br)cc1S(=O)(=O)N	6	[1, 2, 3, 4, 5, 6]
S(C1C(=C(Br)C=C(C=1)Br)N)(=O)(=O)N	Nc1c(Br)cc(Br)cc1S(=O)(=O)N	6	[1, 2, 3, 5, 6, 7]
C1(S(=O)(=O)N)C(=C(Br)C(=C(C=1)Br)Br)N	Nc1c(Br)c(Br)c(Br)cc1S(=O)(=O)N	6	[0, 5, 6, 8, 9, 10]
C12N=C(N)SC=1C(C(=O)OC)=CS2	COC(=O)c1csc2nc(N)sc12	8	[0, 1, 2, 4, 5, 6, 11, 12]
S(C1C=C(Cl)SC=1)(=O)(=O)N	NS(=O)(=O)c1csc(Cl)c1	5	[1, 2, 3, 5, 6]
C1(S(NC(C)(C)C)=O)SC(Cl)=CC=1	CC(C)(C)NS(=O)c1sc(Cl)cc1	5	[0, 8, 9, 11, 12]
C1(=C(C(=O)O)SC=C1)S(=O)O	OC(=O)c1sccc1S(=O)O	5	[0, 1, 5, 6, 7]
C1(C(=NC2CCCCC(C=1C)=2)Cl)C#N	Cc1c2CCCCc2nc(Cl)c1C#N	6	[0, 1, 2, 3, 8, 9]
S1(N(C(O)C2=C1C(Cl)=CC=C2)C(C)(C)C)=O	CC(C)(C)N1C(O)c2cccc(Cl)c2S1=O	6	[4, 5, 6, 8, 9, 10]
S1C(=CC=C1)CCCC2(O)CCCCC2	OC1(CCCc2sccc2)CCCCC1	5	[0, 1, 2, 3, 4]
S(C1SC(Cl)=CC=1)(NC(C(C)(C)C)=O)(=O)=O	CC(C)(C)C(=O)NS(=O)(=O)c1sc(Cl)cc1	5	[1, 2, 3, 5, 6]
C1(C(=O)OC)(CC(=O)O)CCCCC1	COC(=O)C1(CC(=O)O)CCCCC1	0	[]
C1(C(=O)O)(CC(=O)O)CCCCC1	OC(=O)CC1(C(=O)O)CCCCC1	0	[]
C1(C(=O)O)(CC(C2SC=CC=2)=O)CCCCC1	OC(=O)C1(CC(=O)c2sccc2)CCCCC1	5	[6, 7, 8, 9, 10]
C1(C(=O)O)(CC(C2=CC=C(C=C2)OC)=O)CCCCC1	COc1ccc(C(=O)CC2(C(=O)O)CCCCC2)cc1	6	[6, 7, 8, 9, 10, 11]
C12=C(SC(=C1)Cl)C3(CCCCC3)CCC2=O	Clc1sc2C3(CCCCC3)CCC(=O)c2c1	5	[0, 1, 2, 3, 4]
C(C1C(=O)CCCC1)(C2SC=CC=2)=O	C1CC(C(=O)c2sccc2)C(=O)CC1	5	[8, 9, 10, 11, 12]
C12=C(SC(=C1)Cl)C3(CCCCC3)CC2=O	Clc1sc2C3(CCCCC3)CC(=O)c2c1	5	[0, 1, 2, 3, 4]
C12C(=C(Cl)SC=1Cl)CC3(C2=O)CCCCC3	Clc1sc(Cl)c2C(=O)C3(CCCCC3)Cc12	5	[0, 1, 2, 4, 5]
C1(SC(Cl)=CC=1CC2(C(=O)O)CCCCC2)Cl	OC(=O)C1(Cc2cc(Cl)sc2Cl)CCCCC1	5	[0, 1, 2, 4, 5]
C12=C(SC(=C1)Cl)C3(CCCCC3)CC(C2=O)Br	Clc1sc2C3(CCCCC3)CC(Br)C(=O)c2c1	5	[0, 1, 2, 3, 4]
C1(SC(Cl)=CC=1)C2(NC(=O)C)CCCCC2	CC(=O)NC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(C2(C(C(=O)O)C#N)CCCCC2)SC(Cl)=CC=1	OC(=O)C(C#N)C1(c2sc(Cl)cc2)CCCCC1	5	[0, 13, 14, 16, 17]
C1(C2=CSC=C2)(CC(=O)O)CCCCC1	OC(=O)CC1(c2cscc2)CCCCC1	5	[1, 2, 3, 4, 5]
C12=C(SC(=C1)Cl)C3(CCCCC3)CC/2=N/O	O/N=C/1CC2(CCCCC2)c2sc(Cl)cc12	5	[0, 1, 2, 3, 4]
C1(C2(N)CCCCC2)SC=CC=1	NC1(c2sccc2)CCCCC1	5	[0, 8, 9, 10, 11]
C1(SC(Cl)=CC=1)C2(NC(C(=O)O)=O)CCCCC2	OC(=O)C(=O)NC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(C2SC=CC=2)(C(=O)O)CCCCC1	OC(=O)C1(c2sccc2)CCCCC1	5	[1, 2, 3, 4, 5]
C1(SC(Cl)=CC=1)C2(N)CCCCC2	NC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(C2(CC(=O)N)CCCCC2)SC=CC=1	NC(=O)CC1(c2sccc2)CCCCC1	5	[0, 11, 12, 13, 14]
C1(SC(Cl)=CC=1)C2(CN)CCCCC2	NCC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(C2(CC(=O)O)CCCCC2)SC=CC=1	OC(=O)CC1(c2sccc2)CCCCC1	5	[0, 11, 12, 13, 14]
C1(=C(SC2=C1CCC3(CCCCC3)C2)N)C(=O)N	NC(=O)c1c(N)sc2CC3(CCCCC3)CCc12	5	[0, 1, 2, 3, 4]
C12=C(SC(=C1)Cl)C3(CCCCC3)CNC2=O	Clc1sc2C3(CCCCC3)CNC(=O)c2c1	5	[0, 1, 2, 3, 4]
C1(SC(Cl)=CC=1)C2(CCC(=O)O)CCCCC2	OC(=O)CCC1(c2sc(Cl)cc2)CCCCC1	5	[0, 1, 2, 4, 5]
C1(SC2CC3(CCCCC3)CCC(C=1)=2)C(=O)O	OC(=O)c1sc2CC3(CCCCC3)CCc2c1	5	[0, 1, 2, 12, 13]
C1(C(C2SC=CC=2)=O)(CC(=O)O)CCCCC1	OC(=O)CC1(C(=O)c2sccc2)CCCCC1	5	[2, 3, 4, 5, 6]
C1(=C2C(C(C)(C)CCC2)=C(N=C1Cl)C)C#N	Cc1nc(Cl)c(C#N)c2CCCC(C)(C)c12	6	[0, 1, 2, 9, 10, 11]
C1(C(=NC2=C(C=1)CCCC2)C(C)C)C(=O)N	CC(C)c1nc2CCCCc2cc1C(=O)N	6	[0, 1, 2, 3, 4, 5]
C1(C(NC(=CC=1C)C)N(C)C)C#N	CN(C)C1NC(C)=CC(C)=C1C#N	0	[]
C12=C(C(=C(C(C)C)C=C1CC(O2)(C)C)Cl)Cl	CC(C)c1cc2CC(C)(C)Oc2c(Cl)c1Cl	6	[0, 1, 2, 3, 7, 8]
N1=C(C(C#N)=CC2=C1CCC(C)(C)C2)Cl	CC1(C)CCc2nc(Cl)c(C#N)cc2C1	6	[0, 1, 2, 5, 6, 7]
C1(SC2=NC3CCC(CC(C=C(C=1N)2)=3)(C)C)C(=O)OCC	CCOC(=O)c1sc2nc3CCC(C)(C)Cc3cc2c1N	9	[0, 1, 2, 3, 4, 9, 10, 11, 12]
C12C(SC(=C1N)C3=CC=CC=C3)=NC4=C(C=2)CC(C)(C)CC4	CC1(C)CCc2nc3sc(c4ccccc4)c(N)c3cc2C1	15	[0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C12=C(N=C3C(=C1)CC(C)(C)CC3)NN=C2N	CC1(C)CCc2nc3[nH]nc(N)c3cc2C1	9	[0, 1, 2, 3, 4, 5, 12, 13, 14]
N1C(=C(C#N)C=C2C=1CC(CC2)(C)C)Cl	CC1(C)CCc2cc(C#N)c(Cl)nc2C1	6	[0, 1, 2, 5, 6, 7]
C12=C(N=C3C(=C1)CCCC3)NN=C2N	Nc1n[nH]c2nc3CCCCc3cc12	9	[0, 1, 2, 3, 4, 5, 10, 11, 12]
C1(C(=C2OC(C)(C)CC(=C(C=1Cl)C)2)C(C)C)C#N	CC(C)c1c2OC(C)(C)Cc2c(C)c(Cl)c1C#N	6	[0, 1, 2, 8, 9, 10]
C1(N=C(OC)C=C(N=1)OC)SC(C(=O)O)C(C)C	COc1cc(OC)nc(SC(C(C)C)C(=O)O)n1	6	[0, 1, 2, 5, 6, 7]
C12C(CC3=C1C(=CC=C3)C=CC=2)C(=O)O	OC(=O)C1Cc2cccc3cccc1c23	10	[0, 3, 4, 5, 6, 7, 8, 9, 10, 11]
N1=C(NC2=C1C=C(C(=O)O)C=C2)C(C)C	CC(C)c1[nH]c2ccc(C(=O)O)cc2n1	9	[0, 1, 2, 3, 4, 5, 6, 10, 11]
C1(=NC2C=CC(C(NC3CCCCC3)=O)=CC(S1)=2)N	Nc1sc2cc(C(=O)NC3CCCCC3)ccc2n1	9	[0, 1, 2, 3, 4, 5, 15, 16, 17]
N1=C(NC2=C1C=C(O)C=C2)C3C=CC(=CC=3)N	Nc1ccc(c2[nH]c3c(cc(O)cc3)n2)cc1	15	[0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
N1=C(NC2=C1C=C(N)C=C2)C(C)C	CC(C)c1[nH]c2ccc(N)cc2n1	9	[0, 1, 2, 3, 4, 5, 6, 8, 9]
N1=C(SC=C1C2C=CC(Cl)=CC=2)SCC(=O)NN	NNC(=O)CSc1scc(c2ccc(Cl)cc2)n1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
C1(C(=O)C2=CC=CC=C2)C(=CC(OC3C(=O)CCCC3)=CC=1)O	Oc1cc(OC2CCCCC2=O)ccc1C(=O)c1ccccc1	12	[0, 3, 4, 5, 6, 7, 8, 9, 10, 11, 20, 21]
C1(C(=C(C2OC(C)(C)CCC(C=1)=2)O)O)C(=O)O	OC(=O)c1cc2CCC(C)(C)Oc2c(O)c1O	6	[0, 1, 2, 3, 10, 11]
C1(=C(C2CCC(OC(C=C1)=2)(C)C)O)C(=O)O	OC(=O)c1c(O)c2CCC(C)(C)Oc2cc1	6	[0, 1, 2, 7, 8, 9]
C12OC(CCC=1C=C(C(=C2C)O)C=O)C3C=CC=CC=3	Cc1c(O)c(C=O)cc2CCC(c3ccccc3)Oc12	12	[0, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
[N+](C1=CC2CCC(OC(C=C1)=2)(C)C)([O-])=O	CC1(C)CCc2cc([N+](=O)[O-])ccc2O1	6	[1, 2, 3, 8, 9, 10]
N1=C(SC=C1C2C=CC(C)=CC=2)S	Cc1ccc(c2csc(S)n2)cc1	11	[0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
N1C2=C(O)C=CC=C2C=CC=1C3=CC=CC=C3	Oc1cccc2c1nc(c1ccccc1)cc2	16	[0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N1(C2C(F)=CC=CC=2)CCC(CC1)(OC)OC	COC1(OC)CCN(c2ccccc2F)CC1	6	[1, 2, 4, 5, 6, 7]
[C@H]12[C@H]([C@@H]([C@@H]3OC4(O[C@@H]([C@H]1O)3)CCCCC4)O)OC5(O2)CCCCC5	O[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]12	0	[]
[C@@H]1([C@H]([C@H](O)[C@H]([C@H]([C@H]1O)OCC2C=CC=CC=2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4	O[C@H]1[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1	18	[16, 17, 18, 19, 20, 21, 25, 26, 27, 28, 29, 30, 33, 34, 35, 36, 37, 38]
C12C(C(C(O)C(C1O)O)O)OC3(O2)CCCCC3	OC1C(O)C(O)C2OC3(CCCCC3)OC2C1O	0	[]
C1(C(C(C(OCC2=CC=CC=C2)C(C1OCC=C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O[Si](C(C)(C)C)(C)C	CC(C)(C)[Si](C)(C)OC1C(O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCC=C	18	[6, 7, 8, 9, 10, 11, 20, 21, 22, 23, 24, 25, 28, 29, 30, 31, 32, 33]
C1(C(C(OCC2C=CC=CC=2)C(C(C1OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4)OCC5C=CC=CC=5	OC1C(O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1	24	[5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21, 26, 27, 28, 29, 30, 31, 34, 35, 36, 37, 38, 39]
C1(C(C(C(O)C(C1OCC2C=CC=CC=2)OCC=C)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4	OC1C(O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCC=C	18	[9, 10, 11, 12, 13, 14, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 35]
C12C(C(C(O)C(C1OCC3C=CC=CC=3)O)OCC=C)OC4(O2)CCCCC4	OC1C(O)C(OCc2ccccc2)C2OC3(CCCCC3)OC2C1OCC=C	6	[9, 10, 11, 12, 13, 14]
C1(C(C(OCC=C)C(C(C1OCC=C)O)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3	C=CCOC1C(O)C(O)C(OCC=C)C(OCc2ccccc2)C1OCc1ccccc1	12	[18, 19, 20, 21, 22, 23, 26, 27, 28, 29, 30, 31]
C12C(C(C3OC4(OC(C1OCC5=CC=CC=C5)3)CCCCC4)OCC6=CC=CC=C6)OC7(O2)CCCCC7	C1CCC2(CC1)OC1C(OCc3ccccc3)C3OC4(CCCCC4)OC3C(OCc3ccccc3)C1O2	12	[11, 12, 13, 14, 15, 16, 24, 25, 26, 27, 28, 29]
C1(C(C(OCC2=CC=CC=C2)C(C(C1O)O)O)O)OCC3C=CC=CC=3	OC1C(O)C(OCc2ccccc2)C(O)C(OCc2ccccc2)C1O	12	[5, 6, 7, 8, 9, 10, 20, 21, 22, 23, 24, 25]
C12C(C(OCC=C)C3C(C1OCC4=CC=CC=C4)OC5(CCCCC5)O3)OC6(O2)CCCCC6	C=CCOC1C2OC3(CCCCC3)OC2C(OCc2ccccc2)C2OC3(CCCCC3)OC12	6	[12, 13, 14, 15, 16, 17]
C1(C(C(OCC=C)C(C(C1OCC=C)OCC=C)O)OCC2=CC=CC=C2)OCC3C=CC=CC=3	OC1C(OCC=C)C(OCC=C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCC=C	12	[21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34]
C12C(C(C(O)C(C1OCC3C=CC=CC=3)O)OCC4=CC=CC=C4)OC5(O2)CCCCC5	C1CCC2(CC1)OC1C(OCc3ccccc3)C(O)C(O)C(OCc3ccccc3)C1O2	12	[9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23]
N1(C2=C(F)C=CC=C2)CCC(CC1)O	OC1CCN(c2ccccc2F)CC1	6	[1, 2, 4, 5, 6, 7]
