SMILE
stringlengths 1
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stringlengths 3
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CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1ccccc1 | [C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(NCCCCN1CCC(c2ccc3c(c2OCCN2CCCC2=O)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | [O][=C][Branch2][Ring2][=N][N][C][C][C][C][N][C][C][C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][#C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch2][C][=C][C][=C][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] |
Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
CN1CCC(O)(C#Cc2cc3c(cc2F)OCC(C)(O)c2sc(C(N)=O)nc2-3)C1=O | [C][N][C][C][C][Branch1][C][O][Branch2][Ring2][Branch2][C][#C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][O][C][C][Branch1][C][C][Branch1][C][O][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][C][=Ring1][Branch2][Ring2][Ring1][C][C][Ring2][Ring1][N][=O] |
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3C)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][C][N][Branch2][Ring2][Branch1][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][N][C][=C][Ring2][Ring2][C] |
Cc1cn(CC#CCN2CCCC2=O)cn1 | [C][C][=C][N][Branch1][=N][C][C][#C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=N][Ring1][#C] |
CCc1ccc(C(C)=Cc2ccc(C(=O)O)cc2)cc1CC | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][C] |
CSc1ccc(C(=O)c2c(SC)cc3n2CCC3C(=O)O)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][C][=C][N][Ring1][#Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1] |
COc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][O] |
CCN(CC)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
O=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1 | [O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][#C] |
Cc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][C][N][C][C][S][S][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
CC1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)N=C(N)OCC1F | [C][C][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][O][F] |
COc1cn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]c1=O | [C][O][C][=C][N][Branch2][Ring1][P][C][O][C][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C][Ring1][S][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Branch2][=O] |
NC1CN(C(=O)c2cnc3ccccc3n2)C(=O)C1C(=O)N1CCCC1 | [N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
CC(=NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 | [C][C][=Branch2][Ring2][C][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
COC(=O)c1nnc(C(=O)N(C)Cc2ccccc2)c2[nH]c3ccccc3c12 | [C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=Ring1][=Branch2] |
CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1 | [C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=N][NH1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2] |
O=C(O)Cc1cc(I)c(Oc2cc(I)c(OCC3CO3)c(I)c2)c(I)c1 | [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][C][I][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][Branch1][C][I][=C][Ring1][=N][C][Branch1][C][I][=C][Ring2][Ring1][=Branch1] |
COc1cccc(-n2nccn2)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2 | [C][O][C][=C][C][=C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][P] |
O=C(NO)c1ccc(N2CCN(CCCN3CCOCC3)C2=O)cc1 | [O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] |
Cc1nc(C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]cn2)C(=O)O)c(C)o1 | [C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][O][Ring2][Ring2][C] |
Oc1cc(-c2ccccc2)nc2ccccc12 | [O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] |
CC(C)C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1 | [C][C][Branch1][C][C][C][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] |
COc1cc(N2CC(OCc3cccnc3)C3OCCCC32)ncn1 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1] |
Cc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][C][Branch2][Ring1][=N][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
Nc1ccnc2c1ncn2C1COC(CO)C1 | [N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
CCOC(=O)C1CCN(C(=O)C2OC3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)C2O3)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][O][O][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring2] |
COc1ccc(C=NNC(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCN(C)C)c3)c(F)c2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring2][P][C][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=N][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][=C][Ring1][S][C][Branch1][C][F][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][Ring2][O] |
ClC(Cl)=C(Cl)COc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1 | [Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][P][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] |
N#Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring1][P] |
COc1nn2cc(-c3cc4c(OCc5ccc(F)cc5)cccc4o3)nc2s1 | [C][O][C][=N][N][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2] |
CC(C)(S)C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)O)C3 | [C][C][Branch1][C][C][Branch1][C][S][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2] |
O=c1[nH]ncc2[nH]c3c(c12)CCCc1ccccc1-3 | [O][=C][NH1][N][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ncccn4)CC3)nc2n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2] |
CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)C3(C(=O)OC)OC12C1C(=O)N(c2ccccc2)C(=O)C13 | [C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][Ring2][Ring1][=Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][Ring2][Ring1][Ring2] |
COc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] |
CCCN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccco4)cc3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][=C][C][=Ring2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][N][=O] |
CC(CCN1CCCC1=O)NCc1cnc(C2CCC2)s1 | [C][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2] |
CC1CCCCOC(CN(C)C(=O)Nc2ccc(F)cc2)C(C)CN(C(C)CO)C(=O)c2cc(N(C)C)ccc2O1 | [C][C][C][C][C][C][O][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][N][Branch1][#Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][O][Ring2][Ring2][Branch2] |
CC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N | [C][C][Branch1][C][C][O][C][C][O][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][B][Ring1][=Branch1][O][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][C][#N] |
O=C(C=Cc1ccccc1)N1CCN(c2ccccn2)CC1 | [O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
COc1cccc(F)c1C1CC(Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N] |
O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(C3CC3)ccc1-2 | [O][=C][Branch1][#Branch2][N][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=N][C][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=Branch2][Ring1][=N] |
CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC | [C][C][O][C][=Branch1][C][=O][N][N][C][NH1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=Ring1][=N][C][=Branch1][C][=O][O][C] |
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)(C)CN1CCN(c2ncccn2)CC1 | [C][C][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CS(=O)(=O)NC1CCN(C(=O)NCc2ccccn2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] |
O=C(Nc1ccccc1)P(=O)(O)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(N)C(=O)N1CCCCC1P(=O)(O)Oc1ccccc1 | [C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC(C)c1ccc(-n2c(=S)oc3cc(C)ccc3c2=S)cc1 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=S][C][=C][Ring2][Ring1][Ring1] |
CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(C)cc2)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
COc1ccccc1SCC1NC(CO)C(O)C1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] |
Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][N][C][=C][C][O][N][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Ring1][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] |
CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N | [C][C][O][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=C][N] |
Brc1cccc(N=NN2CCCC2)c1 | [Br][C][=C][C][=C][C][Branch1][#Branch2][N][=N][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] |
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1 | [O][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] |
COc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)c(Cl)c1 | [C][O][C][=C][C][Branch1][N][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Nc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1 | [N][C][=N][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring2] |
N=C1CCCCCCCCCCCN1C1CCCC1c1ccccc1 | [N][=C][C][C][C][C][C][C][C][C][C][C][C][N][Ring1][=N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1CCC(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)CC1 | [C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch2] |
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(CO)c1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] |
O=CNCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O | [O][=C][N][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][O] |
NC(=O)c1cc(Br)c(Br)[nH]1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][NH1][Ring1][#Branch1] |
O=C1NCCN(c2cccc(-c3ccccn3)c2)N1 | [O][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][Ring2][Ring1][C] |
CC(C)(C)c1cc(I)c2c(c1)CNC1(CCCCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][I][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][N] |
CC(=O)OCC12CCC(C)=CC1OC1C(OC(C)=O)C(OC(C)=O)C2(C)C12CO2 | [C][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2][Branch1][C][C][C][Ring1][=C][C][O][Ring1][Ring1] |
CC1=NNC(=O)C1C(c1ccc(Cl)cc1Cl)C1C(=O)NN=C1C | [C][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][=Branch1][C][=O][N][N][=C][Ring1][=Branch1][C] |
CC(=O)OCC(Cc1cccc(C(=N)N)c1)C(C=Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1 | [C][C][=Branch1][C][=O][O][C][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] |
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCCCOCC(C)C)c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][C][C][=C][Branch1][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Branch1][P][C][C][Branch1][C][C][N][C][C][C][O][C][C][Branch1][C][C][C][C][Ring2][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] |
Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 | [C][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C] |
CC1CN(C(=O)C(C)(O)C(F)(F)F)CCN1C(=O)c1cc(Cl)cc(Cl)c1 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
O=S(=O)(CCSc1nc2ccccc2s1)c1nc2ccccc2s1 | [O][=S][=Branch1][C][=O][Branch1][P][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
O=[N+]([O-])c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N+1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][Branch1] |
COc1ccccc1N1CCN(CCC(O)c2ccc([N+](=O)[O-])cc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
CCCCCCCCc1ccc(OCC(=O)Cn2cnc(C(=O)O)c2)cc1 | [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] |
NCCC1COC(c2ccccc2)(c2ccccc2)CO1 | [N][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][C] |
CC(C)CCCC(C)C1CCC2=C(CCC[N+](C)(C)[O-])CCCC21C | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][=C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1][C][C][C][C][Ring1][=N][Ring1][S][C] |
O=[N+]([O-])c1cccc(C(O)C(=NO)c2nc3ccc(Cl)cc3nc2O)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][O][C][=Branch1][Ring1][=N][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O][=C][Ring2][Ring1][#Branch1] |
NC(=O)CCCc1c[nH]c2c(F)cccc12 | [N][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
COc1cc2c(cc1OC)C1CC(=NO)C(CC(C)C)CN1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][Ring1][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][N][C][C][Ring2][Ring1][Ring2] |
COc1ccc(S(=O)(=O)N(C)NS(=O)(=O)c2ccc(Br)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] |
CC(=O)OC1C2OC(=O)C(C)=C2C2OC(=O)C3(CCC4OC41C)OC23 | [C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Branch1][N][C][C][C][O][C][Ring1][Ring1][Ring2][Ring1][C][C][O][C][Ring1][=N][Ring1][=Branch2] |
CC(=O)Nc1ccc(CN2CCNC2=C[N+](=O)[O-])cn1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][Ring1][Branch1][=C][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][S] |
Cc1ccc(SCc2cc(O)nc(N3CCCCC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch1] |
Cc1cn(C2CC(N=[N+]=[N-])C(OP(=O)(O)OP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring2][#Branch2][C][C][C][Branch1][Ring2][N][=N+1][=N-1][C][Branch2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][N][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O] |
CS(=O)(=O)N1CCC2(CC1)CC(N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=N] |
O=S(=O)(Nc1cccc(OCc2ccccc2)c1)c1c(F)cccc1F | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O | [C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
N=C(N)NCCCC1NC(=O)CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)CNC1=O | [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring1][P][=O] |
CC1(N)CC1c1ccccc1 | [C][C][Branch1][C][N][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC1CN(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c2ccccc2O1 | [C][C][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][P] |
CC(c1ccccc1)N1C(=O)OC(Cc2ccccc2)(c2nnc(CC3CC3)o2)C1=O | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][S][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][O][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=O] |
FC(F)(F)c1cccc(Nc2ccccc2-c2nnn[nH]2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring2][Ring1][C] |
O=C(c1ccco1)N1CC2CN(Cc3cccc(F)c3)C(=O)C2C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Ring1][P] |
CCN(CC(=O)NC(C)C)C(=O)C(NC(=O)c1ccco1)C(C)C | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C] |
Cc1nn(C)c(C(=O)NN)c1Cl | [C][C][=N][N][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch2][Cl] |
O=C1C(=Cc2ccccc2)CN(C(=O)CC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)CC1=Cc1ccccc1 | [O][=C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring2][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCCOc1cc(CC(CC(N)C(O)CC(C)C(=O)NCCCc2c[nH]cn2)C(C)C)ccc1OC | [C][O][C][C][C][O][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][=C][C][C][Branch1][C][N][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=C][O][C] |
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