SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCOc1ncccc1C(=O)N(C)Cc1cccc(C#N)c1 | 735166 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c18cccc(C#N)c1.c15ncccc17.C3C4.C27=O.N26C.CO3.O45.C68 |
Cc1ccncc1NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 | 1195381 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)nc(C)n26.Cc1ccncc14.c16ccccc1.C35=O.N34 |
Cn1nc(C(=O)NC2(c3ccccc3)CCCCC2)ccc1=O | 1692068 | [C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1nc6ccc1=O.C157CCCCC1.c17ccccc1.C46=O.N45 |
CS(=O)(=O)NCCNC(=O)c1cccc(Cl)c1 | 168832 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.CS5(=O)=O.C3C4.C26=O.N35.N24 |
Cc1nc(C)c(CCC(=O)Nc2nc3ccccc3s2)c(=O)[nH]1 | 198766 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc(C)c6c(=O)[nH]1.c15nc2ccccc2s1.C6CC4=O.N45 |
Cc1cccc2cc3c(nc12)OCC(=O)N(Cc1ccco1)C3 | 1025117 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] | Cc1cccc2cc3c(nc12)OCC(=O)N4C3.c15ccco1.C45 |
CN(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)C1 | 103786 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | S5(=O)(=O)c1ccccc1.N14CCN5C1.CN3C.C34=O |
Cc1nn(C)c(C)c1CC(=O)N1CCCc2cccc(F)c21 | 1057774 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2cccc(F)c21.Cc1nn(C)c(C)c14.C4C3=O |
Cc1cccc(OC(=O)CNC(=O)C(C)(C)C)c1C | 1188987 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P][C] | Cc1cccc4c1C.C3(=O)C(C)(C)C.C2(=O)C5.O24.N35 |
CCOC1CCCN(Cc2nc3cc(Cl)ccc3n2C)C1 | 1116981 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c17nc2cc(Cl)ccc2n1C.C15CCCN6C1.CC4.O45.C67 |
COc1ccc(Cl)cc1NC(=O)CCn1[nH]c(=O)ccc1=O | 241247 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O] | c13ccc(Cl)cc14.n15[nH]c(=O)ccc1=O.C2(=O)CC5.CO3.N24 |
COc1ccnc(NC(=O)CSc2ccc(F)cc2)c1 | 1371533 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14ccnc6c1.c17ccc(F)cc1.C3(=O)C5.CO4.N36.S57 |
O=C(NCCc1ccccc1)c1ccc2c(c1)nc1n2CCOC1 | 176941 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)nc1n2CCOC1.c16ccccc1.O=C35.C4C6.N34 |
CCC1C(=O)N(C)c2ccc(C(O)c3cccs3)cc21 | 799176 | [C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][C] | CCC1C(=O)N(C)c2ccc5cc21.c14cccs1.C45O |
CC1Oc2ccc(-c3cc(CO)on3)cc2N(C)C1=O | 1087387 | [C][C][O][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][=C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | CC1Oc2ccc5cc2N(C)C1=O.c15cc4on1.C4O |
Cc1cccc(C)c1NC(=O)CNS(=O)(=O)N(C)C | 396706 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cccc(C)c14.N3S(=O)(=O)N(C)C.C2(=O)C3.N24 |
N#Cc1ccc(OC2CCC(NC(=O)c3cccnc3)CC2)nc1 | 1421189 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5nc1.C16CCC7CC1.c18cccnc1.C48=O.O56.N47 |
CCc1cc(N)c2oc(C(=O)N(CC)CC)cc(=O)c2c1 | 1138417 | [C][C][C][=C][C][Branch1][C][N][=C][O][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c17cc(N)c2oc6cc(=O)c2c1.C36=O.N345.CC7.C4C.C5C |
Cc1ccncc1NC(=O)c1cccc(Br)c1 | 972900 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | Cc1ccncc13.c14cccc(Br)c1.C24=O.N23 |
CCOc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 | 1769443 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18nn(C)c(=O)c2ccccc12.c16ccc7cc1.C48=O.CC5.O56.N47 |
COCCNC(=O)c1cccc(COc2ccc(C)nc2)c1 | 1073867 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring1][#C] | c18cccc9c1.c16ccc(C)nc1.C4C7.C38=O.CO4.N37.C59.O56 |
COc1cccc2sc(NC(=O)C3CCCN(C(N)=O)C3)nc12 | 923437 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2sc7nc12.C18CCCN5C1.C48=O.C5(N)=O.CO6.N47 |
CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)c(C)c2)ccc1F | 1121269 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][F] | c15cc(S4(=O)=O)ccc1F.c16ccc(F)c(C)c1.CC3=O.N35.N46 |
Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1 | 564513 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc9c1.C8CC6=O.N16CCCC1.C7C5=O.C34=O.N39.N47.N58 |
CCOc1ccc(-c2cc(C(=O)NC)nc(N)n2)cc1 | 899068 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring1][P] | c17cc6nc(N)n1.c15ccc7cc1.C36=O.CC4.O45.N3C |
Cc1ncsc1C(=O)N(CCO)C1CCCC1 | 1823963 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1] | Cc1ncsc15.C14CCCC1.C25=O.N234.C3CO |
Cc1ccc(C)c(CC(=O)NCc2cccnc2)c1 | 357565 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c16cccnc1.C5C3=O.N34.C46 |
COc1ccc(S(=O)(=O)n2cccc2)cc1OC | 1792474 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][=C][O][C] | c13ccc(S(=O)(=O)n2cccc2)cc14.CO3.O4C |
Cc1nn(C)cc1C(C)NC(=O)NCCOc1ccc(Cl)cn1 | 1270970 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Cc1nn(C)cc18.c15ccc(Cl)cn1.C68C.C23=O.C7C4.N26.N37.O45 |
O=C(CCSc1ccccc1)OCC(=O)N1CCCCCC1 | 830486 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N13CCCCCC1.c16ccccc1.O=C2CC5.C4C3=O.S56.O24 |
COCCS(=O)(=O)N(C)Cc1cc(C#CCO)cs1 | 1648523 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][S][Ring1][=Branch2] | c15cc(C#CCO)cs1.C2CS4(=O)=O.N34C.CO2.C35 |
COc1ccc(OC)c(C(=O)c2cnccc2C)c1 | 605064 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc4c5c1.c16cnccc1C.C56=O.CO3.O4C |
CCN(C(=O)Cn1nnc(C(N)=O)c1C)c1cccc(C)c1 | 1677733 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n16nnc5c1C.c14cccc(C)c1.C2(=O)C6.N234.C5(N)=O.CC3 |
CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 | 1795380 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c17c(F)cccc1Cl.N14CCN6CC1.C34=O.CC5.O35.C67 |
COc1ccccc1CNC(=O)Nc1cccc(C(=O)N(C)C)c1 | 588816 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | c15ccccc19.c17cccc8c1.C23=O.C48=O.N4(C)C.CO5.C69.N26.N37 |
O=C(Cc1ccccc1Cl)N1CCC(CN2CCOCC2)CC1 | 631127 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccccc1Cl.N13CCC5CC1.N14CCOCC1.O=C3C6.C45 |
CC(O)(CNC(=O)Nc1cccnn1)c1ccccc1Cl | 1756921 | [C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.c15cccnn1.CC6(O)C4.C23=O.N24.N35 |
CC(C)CCN1CC2(CCN(C(=O)CCC(N)=O)CC2)OC1=O | 1157150 | [C][C][Branch1][C][C][C][C][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][N][=O][C][C][Ring1][=N][O][C][Ring1][P][=O] | N14CC2(CCN3CC2)OC1=O.C3(=O)CCC(N)=O.CC(C)CC4 |
Cc1cc(C)n2nc(C(=O)N3CCc4ccccc43)nc2n1 | 113207 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.N15CCc2ccccc21.C56=O |
CS(=O)(=O)c1nsc(NC(=O)NC2CCCCC2)n1 | 1512946 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][S][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C] | CS(=O)(=O)c1nsc5n1.C16CCCCC1.C34=O.N35.N46 |
COc1ccc(N)cc1-c1nn2c(C)nnc2s1 | 1723019 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nn2c(C)nnc2s1.c13ccc(N)cc14.CO3 |
CCCn1nc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1=O | 217472 | [C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | n18nc7ccc1=O.c15ccc6cc1.CCC8.C37=O.C4(C)=O.N35.N46 |
O=C(Cc1cccc(F)c1)NCc1ccnc(-n2cccn2)c1 | 1819784 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c15cccc(F)c1.c16ccnc7c1.n17cccn1.O=C3C5.N34.C46 |
Cc1nn(C)cc1S(=O)(=O)NC(c1ccccc1)c1ccccc1 | 219225 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn(C)cc1S3(=O)=O.c14ccccc1.c15ccccc1.C245.N23 |
Cc1ccc(C(=O)N2CCC3CC(C)OC3C2)cc1F | 1490934 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][F] | N14CCC2CC(C)OC2C1.Cc1ccc5cc1F.C45=O |
O=C(Nc1cccc(Cn2cnnc2)c1)Nc1ccc2c(c1)COC2 | 1425899 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c15cccc8c1.n17cnnc1.O=C34.N35.C78.N46 |
CN(CC(C)(CO)CO)C(=O)Nc1ccc(OC(F)(F)F)cc1 | 1379019 | [C][N][Branch1][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | C5C(C)(CO)CO.c16ccc4cc1.O4C(F)(F)F.CN25.C23=O.N36 |
CCC(=O)Nc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1 | 1656011 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring1][P] | c15cccc7c1.N14CCC6CC1.CCC3=O.C47=O.C6(N)=O.N35 |
CN1CC(NC(=O)N(Cc2ccoc2)C2CCCCC2)CCC1=O | 1067037 | [C][N][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | CN1CC6CCC1=O.C17CCCCC1.c18ccoc1.C34=O.N457.N36.C58 |
c1ccc(-n2cc(NCc3ccc(-n4ccnc4)cc3)cn2)cc1 | 1914384 | [C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c17ccc9cc1.c1ccc8cc1.n18cc6cn1.n19ccnc1.N56.C57 |
CN(CCc1ccc(F)cc1)C(=O)CCC(=O)c1cccs1 | 758092 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(F)cc1.C2(=O)CCC4=O.c14cccs1.CN23.C3C5 |
Cc1oc(C(=O)OCC2CC2)cc1S(=O)(=O)N(C)C | 1901160 | [C][C][O][C][Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][=C][C][=Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1oc6cc1S5(=O)=O.C36=O.C17CC1.N5(C)C.O34.C47 |
CC1c2cccn2CCN1CC(=O)NCC(=O)Nc1ccc(F)cc1 | 1790472 | [C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1c2cccn2CCN15.c17ccc(F)cc1.C5C3=O.C6C4=O.N36.N47 |
CCc1noc(CC)c1CC(=O)Nc1ccc(C#N)cn1 | 1903796 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c13ccc(C#N)cn1.c14noc5c16.C6C2=O.CC4.C5C.N23 |
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1 | 294091 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c18ccncc1.C=CC4.C37=O.N46.N35.C58 |
CCN(CC)C(=O)C1CCCN(c2cncc(C#N)n2)C1 | 595288 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=C] | c16cncc(C#N)n1.C17CCCN6C1.N345.C37=O.CC4.C5C |
O=C(CCNC(=O)c1ccco1)NC1(c2ccccc2)CCCC1 | 1866785 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C168CCCC1.c18ccccc1.O=C3CC5.c17ccco1.C47=O.N45.N36 |
CC(C)C(C(=O)NCc1cccs1)N1Cc2ccccc2C1=O | 333121 | [C][C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ccccc2C1=O.CC(C)C5C3=O.c16cccs1.N34.C46 |
COCc1nc2c(NC(=O)CCC3CCCC3)cccn2n1 | 875167 | [C][O][C][C][N][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c17nc2c6cccn2n1.C4(=O)CC8.C18CCCC1.CO5.C57.N46 |
Cc1cc(C)cc(C(=O)NCC(=O)N(C)Cc2ccccc2F)c1 | 366231 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.c18ccccc1F.C5C4=O.C37=O.N46C.N35.C68 |
COc1ccc(C2CN(C(=O)C(C)C)CC2C(=O)NCC2CC2)cc1 | 1513617 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C19CN3CC17.C3(=O)C(C)C.C47=O.C18CC1.CO5.N46.C68 |
COc1ccccc1OCC(=O)NCc1sccc1C | 1804026 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C] | c14ccccc15.c17sccc1C.C3C2=O.CO4.O35.N26.C67 |
CCN(CC1CC1)C(=O)Nc1ccccc1S(=O)(=O)C(C)C | 1157730 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c16ccccc1S(=O)(=O)C(C)C.N245.C17CC1.C23=O.CC4.C57.N36 |
Cc1ccc2c(c1)CC(=O)N2Cc1ccc(F)c(F)c1 | 1055837 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1ccc2c(c1)CC(=O)N2C3.c13ccc(F)c(F)c1 |
Cc1cc(C(=O)N2CC(c3nc(-c4cccnc4)no3)C2)no1 | 697158 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | Cc1cc6no1.c17nc8no1.c18cccnc1.N15CC7C1.C56=O |
O=C(C1CCCN1C(=O)Nc1ccccc1)N1CCCCC1 | 937756 | [O][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | C16CCCN13.c15ccccc1.N12CCCCC1.O=C26.C34=O.N45 |
O=C(Cc1ccc2c(c1)OCCCO2)Nc1ccc2[nH]cnc2c1 | 523216 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2c(c1)OCCCO2.c14ccc2[nH]cnc2c1.O=C3C5.N34 |
O=S(=O)(Nc1ccc2ncccc2c1)c1cccs1 | 154651 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccc2ncccc2c1.O=S3(=O)c1cccs1.N34 |
O=C(NCCCOC1CCCc2ccccc21)c1c[nH]nn1 | 996307 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][NH1][N][=N][Ring1][Branch1] | O4C1CCCc2ccccc21.c16c[nH]nn1.C5CC4.O=C36.N35 |
N#Cc1ccc(C(=O)OCc2nccn2C(F)F)cc1 | 439903 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c17nccn16.C35=O.C6(F)F.O34.C47 |
CC(C)N(C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1)C(C)C | 1200263 | [C][C][Branch1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N][C][Branch1][C][C][C] | c17ccc(S6(=O)=O)o1.C4(C)(C)C.CC3C.N235.C27=O.C5(C)C.N46 |
Cn1ncc2c1CCCC2NC(=O)NCCNc1cnccn1 | 1651571 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cn1ncc2c1CCCC2N3.c17cnccn1.C34=O.C5C6.N45.N67 |
Cc1cccc(Cl)c1NC(=O)NC1CCCCNC1=O | 1544709 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | Cc1cccc(Cl)c14.C15CCCCNC1=O.C23=O.N24.N35 |
CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)C(C)C)cc1 | 468982 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.C2(=O)C(C)C.N346.C57C.CC3.C4C.N25 |
O=C(CC(F)(F)F)NC(CO)Cc1ccccc1 | 851562 | [O][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CC(F)(F)F.c14ccccc1.C3(C4)CO.N23 |
CCN(CC)C(=O)Cn1nc(C#N)cc1-c1ccncc1 | 1128838 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15nc(C#N)cc16.c16ccncc1.C2(=O)C5.N234.CC3.C4C |
O=C(NCc1ccccc1F)Nc1cccc(C(=O)N2CCCC2)c1 | 590272 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c19ccccc1F.c17cccc8c1.N15CCCC1.O=C34.C58=O.N36.C69.N47 |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1 | 1599329 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S3(=O)=O)cc1.c14ccc6cc1.CC5=O.C6(N)=O.N34 |
COC1CCCC1OC(=O)C1CCCN(C(=O)c2ccccc2)C1 | 1689761 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C17CCCN4C1.C15CCCC16.c18ccccc1.C37=O.C48=O.CO5.O36 |
O=C(NCCNS(=O)(=O)c1cccnc1)c1cccnc1 | 1232343 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | S5(=O)(=O)c1cccnc1.c16cccnc1.O=C26.C3C4.N23.N45 |
CCOC(=O)CC1NCCc2c(F)cc(OC)cc21 | 1092573 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Ring1][=N] | C3(=O)CC1NCCc2c(F)cc5cc21.CC4.O34.O5C |
CCC(=O)N1CCN(Cc2ccc(Br)cc2C)CC1 | 1920652 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][#C] | c15ccc(Br)cc1C.N13CCN4CC1.CCC3=O.C45 |
CCc1ccc(NC(=O)CN2C(C)COCC2C)cc1 | 1887975 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | N14C(C)COCC1C.c16ccc5cc1.C3(=O)C4.CC6.N35 |
CCCC(C)(C)NC(=O)Cn1c(C)c(C)sc1=O | 720016 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | n14c(C)c(C)sc1=O.CCCC3(C)C.C2(=O)C4.N23 |
Cc1occc1COC(=O)C1CC(=O)Nc2ccccc21 | 1053162 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)C1CC(=O)Nc2ccccc21.Cc1occc15.C45.O34 |
CCN(C(=O)c1cc(C)nc2onc(C)c12)c1ccc(F)c(F)c1 | 1757205 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16cc(C)nc2onc(C)c12.c15ccc(F)c(F)c1.N345.C36=O.CC4 |
CC1CCCCC1NC(=O)CSc1ncc2ccccn12 | 483809 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16ncc2ccccn12.CC1CCCCC15.C3(=O)C4.N35.S46 |
CC(C(=O)c1c[nH]c2ccccc12)N1CCCC2(C1)OCCO2 | 1391957 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | N13CCCC2(C1)OCCO2.c14c[nH]c2ccccc12.CC3C4=O |
Cc1ccc(S(=O)(=O)NC2CCC(=O)NC2)c(C)c1 | 959431 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)c(C)c1.C14CCC(=O)NC1.N34 |
COc1ccccc1OCC(=O)Nc1cc(C)c(C)cc1N | 1129686 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N] | c16cc(C)c(C)cc1N.c14ccccc15.C3C2=O.CO4.O35.N26 |
Cc1cc(CNC(=O)c2ccc(C(N)=O)nc2)no1 | 689924 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][C] | c16ccc5nc1.Cc1cc7no1.C36=O.C5(N)=O.C47.N34 |
CCN(Cc1cnc2ccccn12)C(=O)COc1ccccc1C | 1524712 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c18cnc2ccccn12.c15ccccc1C.C3(=O)C4.N367.CC6.C78.O45 |
O=C(Nc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1 | 2685 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14cccc6c1.C6(F)(F)F.O=C35.N34 |
Cc1ccc2cccc(C(=O)Nc3cnn(C(C)C)c3)c2n1 | 1181663 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2cccc6c2n1.c15cnn7c1.C46=O.C7(C)C.N45 |
O=C(CCNC(=O)c1cccs1)OC1CCCc2ccccc21 | 1655216 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O3C1CCCc2ccccc21.O=C3CC5.c16cccs1.C46=O.N45 |
Cc1ccc(C)c(C(C#N)CC(=O)NCC2CCCO2)c1 | 1884266 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.C6(C#N)CC3=O.C15CCCO1.N34.C45 |
O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCCCC1 | 1398412 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][C][C][C][C][C][C][Ring1][#Branch1] | C14CC(=O)N5C1.N13CCCCCC1.C15CCOCC1.O=C34 |
Cc1noc(NC(=O)CSc2c(F)cc(F)cc2F)n1 | 1658894 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][Ring1] | c16c(F)cc(F)cc1F.Cc1noc5n1.C3(=O)C4.N35.S46 |
CCn1nc(C)cc1C(=O)N1CCC(n2cc(C3CC3)nn2)CC1 | 335883 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][C][C][Ring1][=C] | n16nc(C)cc15.N14CCC7CC1.n17cc8nn1.C45=O.C18CC1.CC6 |
Cc1cc(C)n(CCNC(=O)Nc2cccs2)n1 | 590456 | [C][C][C][=C][Branch1][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P] | Cc1cc(C)n7n1.c16cccs1.C7C5.C34=O.N35.N46 |
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