SMILE
stringlengths 1
100
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stringlengths 3
558
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|---|---|
COc1ccc(C2SCCN2C(=O)COc2ccccc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl] |
CC(=O)c1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] |
Cc1cccc2c1cc(C(N)=O)n2Cc1cccc(C(=N)N)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2] |
CC(=O)N1CCOC2(CCCN(Cc3ccc(N(C)C)cc3)C2)C1 | [C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CCc1nc(C)sc1CN1CCC(O)(CCOC)C(C)C1 | [C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][O][C][C][Branch1][C][C][C][Ring1][N] |
CCc1cc(C(=O)NC(CCl)c2ccc(Cl)cc2)n(C)n1 | [C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] |
Cc1cc(N(C)Cc2ccc(Cl)s2)n2ncnc2n1 | [C][C][C][=C][Branch1][S][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][C] |
COc1ccc(SCC(=O)Nc2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] |
Cn1ccc2c1-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 | [C][N][C][=C][C][=C][Ring1][Branch1][C][NH1][C][=Branch1][C][=O][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][S][C][C][Ring2][Ring1][Ring2] |
Clc1ccc(C2=NN(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] |
CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1ccncc1 | [C][C][=Branch2][Ring2][=Branch1][=N][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12 | [C][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring1][=N] |
Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] | [N][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1] |
Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C | [C][C][=C][Branch1][C][Br][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][=N][N][Ring2][Ring1][Branch2][C] |
CC1(CC(=O)Nc2ccccc2C(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O | [C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=Branch2][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][=N][=O] |
Cc1ccccc1CSc1nsc(N)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1] |
O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CC=Cc1ccccc1)CC1CC(F)CN1 | [O][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][C][F][C][N][Ring1][=Branch1] |
Cc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][C][#C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2] |
O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][S] |
CCOC(=O)C1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Ring2][Ring1][Branch1] |
CC1CN(C(C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2OC1CN(C)S(=O)(=O)c1cccs1 | [C][C][C][N][Branch1][#Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][Ring2][Ring1][#Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] |
COC12CCC(=O)C3(C)Oc4c(O)ccc5c4C31CCN(C)C2C5 | [C][O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][Ring1][S][C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][C][Ring1][=Branch2] |
O=C1OC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)CN1Cc1ccccc1 | [O][=C][O][C][Branch2][Ring2][#C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Ring1][=N][=C][Ring1][S][Cl][C][C][Ring2][Ring1][=Branch2][C][N][Ring2][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(CN1CCCCC1c1cccnc1)c1ccccc1 | [O][=C][Branch2][Ring1][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNC(C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1 | [C][N][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][NH1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][S][=Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] |
Oc1ccc(-c2nccs2)cc1O | [O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][O] |
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2ccncc2s1 | [O][=C][Branch2][Ring1][N][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
[O-][n+]1onc2c1-c1nonc1CC2 | [O-1][N+1][O][N][=C][C][=Ring1][Branch1][C][=N][O][N][=C][Ring1][Branch1][C][C][Ring1][=Branch2] |
Cc1cccc(NC(=S)NN=Cc2c[nH]c3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][N][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CCN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)c1cccc(C)c1 | [C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][N][Ring1][P][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
Cn1ccc2c(CN3C(=O)CCCC34CCN(c3cnc5ccccc5n3)CC4)cccc21 | [C][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S] |
NC(=O)c1cccc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)n1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][C][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] |
O=[N+]([O-])c1cccc(-c2nnnn2-c2cccc(F)c2)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] |
CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O | [C][C][N][N][=C][C][=Branch1][Branch1][=C][Ring1][Branch1][C][O][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O] |
COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(C)=O)c3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
COc1cccc(-n2nnc3cccnc32)c1 | [C][O][C][=C][C][=C][C][Branch1][=C][N][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C] |
CCOC(=O)c1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][N][=O][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Ring1] |
Cc1ccc(N2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][Cl] |
CCN1CCCC1CNc1cc(NC2CC2)n2ncc(C=C3SC(=O)N=C3O)c2n1 | [C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][O][=C][Ring1][=N][N][=Ring2][Ring1][Branch1] |
COc1cc(C=CC(=O)C=Cc2cc([N+](=O)[O-])ccc2F)ccc1O | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F][=C][C][=C][Ring2][Ring1][=Branch1][O] |
Nc1nc2c(O)nc(N)n(Cc3ccco3)c-2n1 | [N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][=N][Ring1][P] |
Fc1cccc(F)n1 | [F][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1] |
CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1 | [C][C][O][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Ring1][Branch2][=N][Ring1][=N] |
CC1=CC(=O)C2C(C)(C)C(=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][Branch1][C][C][C][Ring1][#C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] |
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O | [C][C][O][C][Branch2][Branch1][#C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][S][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][=Branch2][O] |
N=C(N)NN=Cc1cccc(F)c1OCc1ccc(Cl)cc1 | [N][=C][Branch1][C][N][N][N][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=[N+]([O-])c1ccc(Sc2ccccc2Br)c(Cl)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][Cl][=C][Ring1][#C] |
O=C1N(Cc2cccc3ccccc23)C(Cc2ccccc2)C(O)C(C(F)Cc2ccccc2)N1Cc1cccc2ccccc12 | [O][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][=C][C][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring2][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1cn(C2COC(COC(=O)CN)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring1][C][C][C][O][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][N][O][Ring1][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=O] |
CCC(C)C(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N | [C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] |
CCOc1cccc(C2(N3CCN(c4ncccn4)CC3)C3CC(C)CC32)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] |
COc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
Cc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
C=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1 | [C][=C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
Brc1cccc(C2=NN(c3nc4nc5ccccc5nc4s3)CC2)c1 | [Br][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] |
Cc1ncc2c(n1)CCN(Cc1nc(Cc3ccccc3)no1)C2 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][Ring2][Ring1][Ring2] |
Cc1ccccc1CC(C)N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N] |
COc1ccc(C=C(NC(=O)c2ccc(C)cc2)C(=O)N2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)n1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring2] |
CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=N] |
COc1cc(C2c3cc4oc(=S)oc4cc3C(OC3OC4COC(C)OC4C(O)C3O)C3COC(=O)C23)cc(OC)c1O | [C][O][C][=C][C][Branch2][Branch1][=Branch2][C][C][=C][C][O][C][=Branch1][C][=S][O][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Branch2][Ring1][#Branch1][O][C][O][C][C][O][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][S][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch2][O] |
CC1(Cc2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][=O] |
Cc1cc(O)nc(SCC(=O)c2ccc(C(C)C)cc2)n1 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] |
CCC(O)(CC)CCCOc1ccc2c(c1)OCC(c1ccc(OC)cc1)C2 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C] |
CN(CCO)CCC(=O)c1ccccn1 | [C][N][Branch1][Ring2][C][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1cncc(N2CCN(Cc3cccn3C)CC2)n1 | [C][O][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] |
COC(=O)CCNS(=O)(=O)NC(=O)OC(C)(C)C | [C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
OCC1(O)CCN(Cc2ccc(-c3cc[nH]n3)s2)CC1 | [O][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] |
CC1(C)CC(=NNC(N)=O)c2cc(O)ccc2O1 | [C][C][Branch1][C][C][C][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][P] |
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)OCCO)CCC23C)C1(C)C | [C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][#C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][=C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][O][C][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][P][Branch1][C][C][C] |
CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][Branch1][C][C][C][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=Branch2][C][C][C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][Ring1][=C][Ring2][Ring1][Ring1] |
CCC(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring1][S] |
Cc1cccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][O] |
FC(F)(F)c1nc(OCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)c2ccccc2n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][C][Branch2][Branch1][O][O][C][C][=C][N][Branch2][Ring2][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring2][Ring1][#Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring2][=Branch1] |
CCCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1CCCCN1 | [C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1] |
C=C1C(O)CC(OC(C)=O)C2(C)C1CCC1(O)CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | [C][=C][C][Branch1][C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][Ring1][N][C][C][C][Branch1][C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] |
Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1 | [C][C][=C][C][=C][Branch1][=C][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S] |
Cc1cc(C)n(-c2nc(NCCC(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][N][=Ring2][Ring1][O] |
CCN(CC)C(=O)C1CCCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][=N][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O][C][C][Ring2][Ring1][=N] |
Cc1cnoc1N=C1C=C(O)C(=O)c2ccccc21 | [C][C][C][=N][O][C][=Ring1][Branch1][N][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
Cc1cccc(-c2ocnc2C(O)=Nc2cnn(CCn3ccc4cc(Cl)ccc43)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][O][=N][C][C][=N][N][Branch2][Ring1][Ring1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Ring1][P][=C][Ring2][Ring1][#C] |
N#Cc1ccc(Cc2ccc3c(c2O)C(=O)c2sccc2C3=O)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1] |
COc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][S][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1] |
CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21 | [C][C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Branch2] |
COc1ccc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nc1-c1ccncc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC1(C)CCCN(CCCCC2CCc3ccccc32)C1 | [C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring2] |
COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)OC3CCC3)cc21 | [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][N][C][=C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=C][Ring1][P] |
COc1cc(CNC(=O)Nc2nnc(C(C)C)s2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][O] |
CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21 | [C][C][Branch1][C][C][N][N][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P] |
CCCCN(CCCC)CC(O)c1cc(C(C)(C)C)nc2ccc(Cl)cc12 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1] |
CC(CC(=O)NC(=O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O)C(=O)O | [C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][O] |
O=C(Cc1cccc(Cl)c1)Nc1cnccc1SCCCO | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][N][=C][C][=C][Ring1][=Branch1][S][C][C][C][O] |
CC12CCC3C(CCC4CC(O)(CN5CCN(C(=O)c6ccccc6)CC5)CCC43C)C1CCC2=O | [C][C][C][C][C][C][Branch2][Ring2][=N][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][#C][C][C][C][Ring2][Ring2][C][=O] |
Cc1cc(C)c(OC2CC3CC4(CC3C2)OCC(C)(C)CO4)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][O][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch1][C][Ring1][Branch2][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
C[S+]([O-])c1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2 | [C][S+1][Branch1][C][O-1][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][#C] |
COC(=O)c1ccc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] |
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring1][P] |
COc1c(O)c(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC | [C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=C][Ring2][Ring1][Ring2][O][C] |
Subsets and Splits