SMILE
stringlengths 1
100
| SELFIE
stringlengths 3
558
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|---|---|
CCC(C)(C)Br | [C][C][C][Branch1][C][C][Branch1][C][C][Br] |
CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O | [C][C][C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][N][C][Ring1][#Branch2][N][C][Branch1][C][C][=O] |
Oc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
CC1(C)OCC2OC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1 | [C][C][Branch1][C][C][O][C][C][O][C][Branch1][S][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][S][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] |
COC(=O)c1cc(C(=CCCCC(=O)SC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][O][=C][C][C][C][C][=Branch1][C][=O][S][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=N][O][C] |
Cc1cc(COc2ccc(NC(=O)C3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][Ring2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][S] |
CCOC(=O)c1ccc(O)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][C][N][C][=C][C][=Branch1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C][=C][Ring2][Ring1][#Branch2] |
COc1cc(OC)c2c(-c3cccc(-c4ccc(C#N)cc4)c3)cc(=O)oc2c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring1][=C][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
COc1cc2[nH]c(C(=O)Nc3ccc(F)cc3)cc2c(OC)c1OC | [C][O][C][=C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] |
COc1cc(F)cc(-c2ccc(C(CC(=O)O)NC(=O)C3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=C][=C][Ring2][Ring2][Branch1] |
COc1cc(-c2cc(OC)c(-n3c(=O)ccc4cc(S(=O)(=O)Nc5cccnn5)ccc43)cc2F)ccc1Cl | [C][O][C][=C][C][Branch2][Branch1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][F][=C][C][=C][Ring2][Ring2][Ring2][Cl] |
CCCCC1(C)CC(CO)C(CCCC)(OC)OO1 | [C][C][C][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][Branch1][Branch1][C][C][C][C][Branch1][Ring1][O][C][O][O][Ring1][#C] |
CCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCN1CCCNCCNCCCNCC1)C2=O | [C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C][C][Ring2][Ring1][N][=O] |
COC(=O)C1=C(c2cc3ccccc3o2)CC2CCC1N2C(=O)NCc1cccc2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][C][C][Ring1][S][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1ccccc1C=Cc1cccc(C(F)(F)P(=O)(O)O)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch1][S][C][Branch1][C][F][Branch1][C][F][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][=N] |
Nc1cc(C2CCNCC2)cc(NC2CCCC2)n1 | [N][C][=C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][C] |
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)sc12 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][N][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][S][C][Ring2][Ring1][S][=Ring2][Ring1][#Branch2] |
COC(=O)C1CCC(C)C(c2ccc(C)cc2)N1C(=O)c1ccc(C=NOCC(O)COCc2ccco2)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] |
CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch1] |
O=C1Nc2ccccc2C(=O)N2C=C(c3ccc(Cl)c(Cl)c3)CC12 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1][Ring1][=N] |
CCCn1c(CN2C(=O)COc3c2cc(C)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1 | [C][C][C][N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
Cc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccn2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=N][Ring1][=N][=N][Ring2][Ring1][=Branch1] |
N=C(N)Nc1cccnc1C1CC(O)C(NC(=N)N)CC1NC(=N)N | [N][=C][Branch1][C][N][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][C][Ring1][O][N][C][=Branch1][C][=N][N] |
CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] |
CON(C)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C1CCCN21 | [C][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring2][Ring1][Ring1][Ring1][Branch1] |
Cc1ccccc1-c1cc(C(OCc2cccc(F)c2)c2cncn2C)ccc1C#N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][C][#N] |
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)NOCCO)C3c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=N][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][=Branch1][C][=O][N][O][C][C][O][C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch1] |
COc1cccc2cc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)oc12 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][O][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][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] |
CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(OC4CCCCC4)c3)C2)cc1 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] |
N=C(O)C(N=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1 | [N][=C][Branch1][C][O][C][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C][=C][N][=C][Branch1][=N][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(Nc1ccn(-c2ccccc2F)n1)C1CCC(Oc2cc(Cl)ccn2)CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N][C][C][C][C][Branch1][=N][O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][=C] |
CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C | [C][C][O][C][=Branch1][C][=O][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][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][=Branch2][C] |
CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)cc2)cc1[N+](=O)[O-] | [C][N][Branch1][C][C][C][C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][C][N+1][=Branch1][C][=O][O-1] |
O=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C=CCc1ccccc1OCC(O)CNC1(C)CCCC(C(C)(C)NC(=O)CBr)C1 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][C][C][Branch1][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Br][C][Ring1][#C] |
CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Br] |
COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F | [C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring1][=N][=C][Ring1][P][F] |
CCCC(=O)N1CCC1(C)C(=O)NS(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][C][C][S][Ring1][=Branch2][=Branch1][C][=O][=O] |
Cc1noc(C)c1C(=O)N1CCC(n2cccn2)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O] |
O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC1(C)C(=N)NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)COCC2S1(=O)=O | [C][C][Branch1][C][C][C][=Branch1][C][=N][N][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][O][C][C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][N][=Branch1][C][=O][=O] |
O=C(O)C1CCC(OCC2CC(F)CN2C(=O)Cc2ccc(NC(=O)N3CCc4ccccc43)c(Cl)c2)CC1 | [O][=C][Branch1][C][O][C][C][C][C][Branch2][Branch1][Ring1][O][C][C][C][C][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring2][Ring2] |
NCCCCCCCCCCCCNc1ccn(C2CCC(CO)O2)c(=O)n1 | [N][C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][=C][N][Branch1][N][C][C][C][C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C] |
Cc1cc(-c2cnn(C3(CO)CCCC3)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2 | [C][C][=C][C][Branch2][Ring1][Branch1][C][C][=N][N][Branch1][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][C][=Ring1][N][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] |
COc1cc(C=NNC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1Cl | [C][O][C][=C][C][Branch2][Ring1][=N][C][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch2][Cl] |
CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1 | [C][C][=Branch1][C][=O][N][N][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1c(NC(C)=O)cc(C)cc1NC(C)=O | [C][O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Branch1][C][C][C][=C][Ring1][O][N][C][Branch1][C][C][=O] |
O=C1Nc2ccc(Br)cc2C12ON=C(c1ccc(Cl)cc1)N2c1cccc(Cl)c1 | [O][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CCCc1cc(=O)oc2c(C(=O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][O][C][C][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][C][Ring1][=N][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2] |
COc1cccc(CNCC(C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][N][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Branch1][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch2][=O][=C][Ring2][Ring2][Branch1] |
CCN(CC)C(=S)Nc1sc(C(N)=O)c(C)c1C(=O)O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=Branch1][C][=O][O] |
COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][N][C][=C][C][=C][N][=C][Branch1][=N][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][C] |
Cc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] |
O=C(COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1 | [O][=C][Branch2][Ring1][P][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][=Branch2][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)c(OCCCN3CCCCC3)c(O)c12 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring2][Ring1][Ring2][Ring1][=Branch2] |
CCc1cc(C(=O)NC2CC(C(=O)NCCOC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 | [C][C][C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][S] |
Nc1nccc2c1ncn2C1CC(CBr)C(O)C1O | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][Branch1][Ring1][C][Br][C][Branch1][C][O][C][Ring1][Branch2][O] |
CC(C)(C)C(=O)NC(Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] |
Cc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] |
COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1 | [C][O][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][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][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
COc1cn(CC(N)=O)c(CSc2nccc(C)n2)cc1=O | [C][O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][=C][C][S][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring1][=O] |
CN(C)CCOc1ccc(-n2ccnc2)cc1 | [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] |
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccccc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P][O][C] |
CC(C)CC(NC(=O)C(CC(C)C)NOC(=O)CN(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)O | [C][C][Branch1][C][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][O][C][=Branch1][C][=O][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O] |
c1ccc(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)CC3CCC2C3)cc1 | [C][=C][C][=C][Branch2][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][Ring1][Branch1][C][=C][Ring2][Ring2][#Branch1] |
CC(C)(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][NH1][Ring1][#Branch2][C][=C][Ring1][S] |
CCCN(Cc1cccs1)C(=O)Nc1ccc(Br)cc1F | [C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
COc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
Cc1ccc(C=CC(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][=C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][=Branch2] |
Nc1sc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 | [N][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][#C][C][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][C][=Ring2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
Cc1ccccc1-c1nc(N)nc(O)c1Cl | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][C][O][=C][Ring1][Branch2][Cl] |
CC(=O)Nc1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][Ring2][=O] |
Cc1ccc(NC(=O)CCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCN1CCCc3ccccc31)C2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1 | [C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][N] |
c1ccc(-c2nc(-c3ccncc3)no2)cc1 | [C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] |
O=C(NCCCO)c1cc(-c2ccco2)nc2ccccc12 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CC(=O)N(C)C1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] |
O=C(O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
COc1cc(NCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1N=c1[nH]nc(-c3cccc(F)c3)s1)c1c(O)ccc(C(F)(F)F)c12 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][NH1][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][Ring2][Ring2][Ring1] |
O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C=C(C)C1CC=C(COC(C)=O)CCC(O)C(C)=CCC=C(C)CC1 | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][C][C][Branch1][C][O][C][Branch1][C][C][=C][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] |
NS(=O)(=O)c1ccccc1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] |
Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P][=O][C][=C][Ring2][Ring1][N] |
CC(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] |
CC(=O)C1=NN(c2ccccc2)C2(SC(=Cc3ccccc3)C(=O)N2c2ccccc2)S1 | [C][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][S][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=N] |
OCC1OC(n2cnc3c(NCC4=CCc5ccccc54)ncnc32)C(O)C1O | [O][C][C][O][C][Branch2][Ring1][S][N][C][=N][C][=C][Branch1][S][N][C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O] |
Cc1ccc(S(=O)(=O)N=C(CC(C)Br)N(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][Br][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C] |
O=C(c1cc2cccc(F)c2[nH]1)N1CCNCC1 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1] |
COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)C=Cc1ccccc1F | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring2][=C][C][C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring2][C] |
NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 | [N][C][C][C][N][C][C][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][P] |
CSc1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring2][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][P] |
COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C] |
Cc1ccc(C2=C(CC(=O)O)C(c3cccs3)NC(S)=N2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][C][S][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
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Dataset Card for Guacamol
Dataset from the Guacamol benchmark (paper).
Dataset contains two columns, SMILE and SELFIE. Splits are identical to original splits, however, any SMILE that could not be converted to a SELFIE was dropped. Likewise, any SELFIE in the val/test splits that contained a token not found in the train split was dropped.
Can be used with this tokenizer.
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