SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1cccc(OCC(=O)c2c[nH]c3ccccc23)c1 | 630280 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1cccc5c1.c16c[nH]c2ccccc12.C4C6=O.O45 |
Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 | 1283496 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][C][=N][Ring1][O][S][Ring2][Ring1][#Branch1] | Cc1nc(C)c8s1.c17cc9ncn1.n19cccc1.C48=O.C5C6.N45.N67 |
COc1ccc(-c2nc(NC(=O)C(C)NC(C)=O)sc2C)cc1 | 1807336 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][S][C][=Ring1][=C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c18nc7sc1C.C3(=O)C6C.C4(C)=O.CO5.N37.N46 |
O=C(NCc1ccccc1)c1cccc(Oc2ncccn2)c1 | 929252 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc5c1.c18ccccc1.c14ncccn1.O=C37.N36.C68.O45 |
CCCCOc1ccc(N(C)S(C)(=O)=O)cc1 | 1190584 | [C][C][C][C][O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | c13ccc5cc1.CCCC2.S4(C)(=O)=O.N45C.O23 |
Cc1ccccc1OCC(C)Nc1ncccc1C#N | 1834322 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ncccc1C#N.Cc1ccccc13.C2C4C.O23.N45 |
CCn1cc2c(n1)C(COCC1CC1)CN(Cc1ccsc1)C2 | 1492948 | [C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1] | n16cc2c(n1)C(C3)CN5C2.c18ccsc1.C17CC1.CC6.O34.C47.C58 |
Cc1ccc(C=Cc2ccn(CCO)c(=O)c2)cc1 | 793548 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][C][=C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][C] | C=3c1ccn4c(=O)c1.Cc1ccc(C=3)cc1.C4CO |
CC1C(=O)Nc2c(F)cc(C(O)Cc3ccccc3)cc21 | 799750 | [C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring2] | CC1C(=O)Nc2c(F)cc4cc21.c15ccccc1.C4(O)C5 |
CC(C)(C)c1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1 | 506296 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1] | c16ccc(S4(=O)=O)cc1.n15ncccc1=O.CC6(C)C.C3C5.N34 |
Nc1cccc(NC(=O)Nc2cccc3ccccc23)c1 | 350784 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17cccc2ccccc12.Nc1cccc6c1.C45=O.N46.N57 |
Cc1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 | 14075 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16ccc(F)cc1F.Cc1ccc5cc1.C4C3=O.O45.N36 |
O=C(CCSc1ccccn1)NCc1cccc(C(F)(F)F)c1 | 1292844 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.c17ccccn1.O=C2CC4.C6(F)(F)F.S47.N23.C35 |
C=CCN(CC=C)C(=O)COc1ccc(Br)cc1 | 700971 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)C3.C=CC5.N256.C6C=C.O34 |
CC(NC(N)=O)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | 589270 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17ccc(Cl)cc1.CC6C4=O.C3(N)=O.C57=O.N36 |
CCCCCC(=O)N1CCC(c2nc(-c3ccncc3)cs2)CC1 | 949856 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P] | CCCCCC4=O.N14CCC5CC1.c15nc6cs1.c16ccncc1 |
CC(C)c1nc(CNC(=O)c2ccc(N(C)C(C)C)nc2)no1 | 311719 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][N][=C][Ring1][O][=N][O][Ring2][Ring1][Ring2] | c17ccc6nc1.c18nc9no1.CC8C.C37=O.N56C.C5(C)C.C49.N34 |
O=C(NCc1ccccc1)NCc1nc(-c2ccccc2)cs1 | 770120 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c18ccccc1.c17nc9cs1.c19ccccc1.O=C34.N35.C58.N46.C67 |
CCCCS(=O)(=O)Nc1ccc(N)c(C(F)(F)F)c1 | 350819 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c13ccc(N)c4c1.CCCCS2(=O)=O.C4(F)(F)F.N23 |
COc1ccc(Nc2cccc(NC(C)=O)c2)cc1OC | 1754615 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring1][P][O][C] | c14ccc6cc15.c17cccc8c1.C3(C)=O.CO4.N67.N38.O5C |
COc1cc(F)cc(NCc2nnnn2-c2ccccc2)c1 | 1460050 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13cc5cc(F)c1.c16nnnn17.c17ccccc1.CO3.N45.C46 |
CCOC(=O)CNC(=O)C1CCCCN1S(C)(=O)=O | 491534 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C17CCCCN16.C2(=O)C5.S6(C)(=O)=O.C37=O.CC4.O24.N35 |
CCn1nc(C(=O)NCc2cccc(OC)c2)c2ccccc2c1=O | 167820 | [C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | n17nc6c2ccccc2c1=O.c18cccc4c1.C36=O.CC7.N35.C58.O4C |
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCC2)cs1 | 462884 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][N] | S6(=O)(=O)c1cc7cs1.N13CCCC1.N456.C37=O.CC4.C5C |
O=C(N1CCOCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | 376514 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S] | n16c(=O)[nH]c2ccccc21.N15CCC6CC1.N14CCOCC1.O=C45 |
O=C1CCc2cc(C(=O)N3CCN(c4nccs4)CC3)ccc2N1 | 243698 | [O][=C][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc7ccc2N1.N15CCN6CC1.c16nccs1.C57=O |
O=C(Nc1ccccc1Cc1nc(-c2ccncc2)no1)c1ccoc1 | 1524335 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][=C][O][C][=Ring1][Branch1] | c14ccccc17.c16nc8no1.c18ccncc1.c15ccoc1.O=C35.N34.C67 |
CC(C)COc1ccc(C(=O)Nc2cccnc2)cc1 | 228344 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c16cccnc1.CC(C)C4.C37=O.O45.N36 |
O=C(NC1(c2ccc(F)cc2F)CCCC1)c1ccc2nncn2c1 | 1360212 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2nncn2c1.c16ccc(F)cc1F.C146CCCC1.O=C35.N34 |
CN(C(=O)OC(C)(C)C)C1CCCN(C(=O)Cc2ccsc2)C1 | 1448977 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C] | C17CCCN5C1.c18ccsc1.C6(C)(C)C.C5(=O)C8.CN47.C34=O.O36 |
OC1CN(c2cnccn2)CCC1c1ccc2c(c1)OCO2 | 913427 | [O][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.OC1CN3CCC14.c13cnccn1 |
CC(CNC(=O)c1c(F)cccc1F)Cn1cccn1 | 630529 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][N][C][=C][C][=N][Ring1][Branch1] | c14c(F)cccc1F.CC(C3)C5.n15cccn1.C24=O.N23 |
COC(=O)c1cc2c(=O)n(CCN3CCOCC3)ccc2nc1C | 469709 | [C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=Ring1][#C][N][=C][Ring2][Ring1][Ring1][C] | c16cc2c(=O)n7ccc2nc1C.N15CCOCC1.C46=O.C7C5.CO4 |
CNC(=O)CN1CCN(C(=O)c2ccc(COC)o2)CC1 | 1535390 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][O][Ring1][Branch2][C][C][Ring1][S] | N16CCN4CC1.c17ccc8o1.C3(=O)C6.C47=O.CN3.C58.O5C |
CN(Cc1cccc2ncccc12)C(=O)c1cnn2cc[nH]c12 | 980092 | [C][N][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][NH1][C][=Ring1][Branch2][Ring1][Branch1] | c16cccc2ncccc12.c15cnn2cc[nH]c12.CN34.C35=O.C46 |
O=c1cc(CSc2nncn2-c2ccccc2)nc2sccn12 | 79649 | [O][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][N][Ring2][Ring1][=Branch1][Ring1][Branch1] | O=c1cc4nc2sccn12.c16nncn15.c15ccccc1.C34.S36 |
Cc1c(C(=O)N2CCCC(C(F)(F)F)C2)cnn1-c1ccccn1 | 530928 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=N][N][Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1c4cnn16.N13CCCC5C1.c16ccccn1.C5(F)(F)F.C34=O |
O=C(Nc1ccc(SC(F)F)cc1)c1cnccn1 | 284331 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13ccc5cc1.c14cnccn1.S5C(F)F.O=C24.N23 |
OC(COc1cc(F)cc(Br)c1)CN1CCOCC1 | 1925398 | [O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(F)cc(Br)c1.N14CCOCC1.OC(C2)C4.O23 |
CC(C)NC(=O)Cc1csc(Nc2ccccn2)n1 | 692458 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | c17csc5n1.c16ccccn1.C3(=O)C7.CC4C.N34.N56 |
O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCCO2 | 106143 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OCCCO2.c17ccccn1.O=C4C5.C37=O.O35.N46 |
COCCn1c(C(=O)Nc2cc(OC)ccn2)cc2ccccc21 | 1370864 | [C][O][C][C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n18c7cc2ccccc21.c16cc5ccn1.C4C8.C37=O.CO4.N36.O5C |
NC(=O)C1CCN(C(=O)c2ccccn2)c2ccccc21 | 1329756 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | NC(=O)C1CCN3c2ccccc21.c14ccccn1.C34=O |
Cc1nc(-c2ccc(NC(=O)C3CCCC3)cc2)co1 | 1787982 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][O][Ring2][Ring1][Ring1] | c17ccc5cc1.Cc1nc7co1.C16CCCC1.C46=O.N45 |
COCCN(C)S(=O)(=O)c1csc(C(=O)Nc2ccon2)c1 | 1775626 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][Ring1][=N] | S6(=O)(=O)c1csc8c1.c17ccon1.C4C5.N56C.C38=O.CO4.N37 |
N#CCC1CCCc2c1c(Cc1ccccc1)nn2CCO | 1258288 | [N][#C][C][C][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][O] | N#CCC1CCCc2c1c4nn23.c15ccccc1.C3CO.C45 |
CC(=O)NC1CCCN(C(C)C(=O)NCC2CCCO2)C1 | 1896541 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][P] | C17CCCN5C1.C5(C)C4=O.C18CCCO1.CC3=O.N37.N46.C68 |
O=C(CNC(=O)NC(c1ccccc1)c1ccccn1)NC1CC1 | 609830 | [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c19ccccc1.c18ccccn1.O=C2C5.C34=O.C689.C17CC1.N35.N46.N27 |
Cc1ncsc1C(=O)N(CC(C)C)CC(F)(F)F | 1000701 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ncsc15.C4C(F)(F)F.C3C(C)C.C25=O.N234 |
Cc1ccccc1C1CC1C(=O)N1CCCC(CN2CCOCC2)C1 | 1137498 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] | Cc1ccccc17.N13CCCC6C1.N14CCOCC1.C17CC15.C35=O.C46 |
CCOC(=O)C1=C(CC)NC(=O)NC1c1cccnc1 | 1112173 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)C1=C(CC)NC(=O)NC14.c14cccnc1.CC3.O23 |
CCn1nnnc1-c1cccc(NCc2csc(C)n2)c1 | 1727668 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | c17cccc4c1.n15nnnc17.c16csc(C)n1.CC5.N34.C36 |
CC(C)N1C(=O)C2(CCN(S(C)(=O)=O)CC2)c2cc(F)ccc21 | 1519329 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CC(C)N1C(=O)C2(CCN3CC2)c2cc(F)ccc21.S3(C)(=O)=O |
CCOC(=O)C(C)(NC(=O)C1CC=CC1)C(C)C | 1175880 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Branch1][C][C][C] | C2(=O)C5(C)C(C)C.C16CC=CC1.C36=O.CC4.O24.N35 |
CC(=O)Nc1ccc(SC(C)C(=O)N2CCCC(C)C2)cc1 | 703556 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.N14CCCC(C)C1.C5(C)C4=O.CC3=O.N36.S57 |
CN(Cc1ccsc1)C(=O)c1cccnc1Sc1ccccc1 | 435633 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccnc16.c17ccccc1.c15ccsc1.CN23.C24=O.C35.S67 |
CCn1cc(NCc2cc(OC)cc(OC)c2)cn1 | 329823 | [C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=N][Ring1][P] | c18cc3cc4c1.n17cc6cn1.CC7.N56.C58.O3C.O4C |
CCn1nnc2cc(C(=O)NC3CCSc4ccccc43)ccc21 | 161888 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N5C1CCSc2ccccc21.n17nnc2cc6ccc21.C56=O.CC7 |
CS(=O)(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 | 1819296 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc5cc1.c16ccc(C#N)cc1.C3C4.O35.O46 |
CC1CC1C(=O)N1CCCC(NS(C)(=O)=O)C1 | 1814345 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | N12CCCC4C1.CC1CC15.S3(C)(=O)=O.C25=O.N34 |
CCOC(=O)N1CCC(OC(=O)c2cc(Br)c[nH]2)CC1 | 670771 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][Ring1][#C] | N15CCC7CC1.c18cc(Br)c[nH]1.C35=O.C48=O.CC6.O36.O47 |
CC(C)CC(=O)NCc1ccc(NC(=O)C2CC2)cc1 | 182404 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c18ccc6cc1.CC(C)CC3=O.C47=O.C17CC1.N35.C58.N46 |
c1ccc(-c2noc(N3CCN(c4ncccn4)CC3)n2)cc1 | 346041 | [C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N15CCN6CC1.c1ccc7cc1.c17noc5n1.c16ncccn1 |
CC1(CNC(=O)c2cn3cccnc3n2)CCCC1 | 1858902 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][C] | c16cn2cccnc2n1.CC17CCCC1.C46=O.C57.N45 |
O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC1CC1 | 131897 | [O][=C][Branch2][Ring1][O][C][S][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C][N][C][C][C][Ring1][Ring1] | c17nc8n6n1.c16ccccc1.O=C3C4.C18CC1.C15CC1.S47.N35 |
CC1(NC(=O)c2ccc(-n3ccnn3)cc2)Cc2ccccc2C1 | 1433685 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC15Cc2ccccc2C1.c16ccc7cc1.n17ccnn1.C46=O.N45 |
N#Cc1cccc(C(=O)NC(CN2CCOCC2)c2ccccc2)c1 | 359508 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc6c1.N15CCOCC1.c17ccccc1.C47C5.C36=O.N34 |
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccnc1 | 208630 | [O][=C][Branch2][Ring1][O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17c[nH]c2ccccc12.c16ccccc1.c15cccnc1.C4C67.O=C35.N34 |
CN(CC(=O)N1Cc2ccccc2-c2ccccc2C1)c1cnccn1 | 1863377 | [C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1] | N13Cc2ccccc2-c2ccccc2C1.c15cnccn1.C4C3=O.CN45 |
CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(COC)o1 | 1757182 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][O][Ring1][Branch2] | c18ccc(C#N)cc1.c16ccc7o1.CCC4.N245.C26=O.C58.C37.O3C |
CSc1nc(C(=O)N(Cc2ccccn2)C2CC2)c2ccccn12 | 806857 | [C][S][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c18nc6c2ccccn12.c17ccccn1.C36=O.N345.C15CC1.CS8.C47 |
CC(C)CCC(=O)N1CCCCCC1c1ccncc1 | 821074 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N12CCCCCC13.CC(C)CCC2=O.c13ccncc1 |
Cc1nc(C(F)(F)F)c(C(=O)NCc2ccccn2)s1 | 48768 | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1nc6c5s1.c17ccccn1.C6(F)(F)F.C35=O.N34.C47 |
CCc1nnnn1CC(=O)NCc1ccccc1C | 689242 | [C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.c15nnnn14.C4C2=O.CC5.N23.C36 |
CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C(=O)OC)cc1 | 1112355 | [C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC16.c16ccc5cc1.CCC4.C35=O.O24.O3C |
CC(C)C(C#N)NC(=O)c1ccc(F)c(F)c1F | 786623 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c14ccc(F)c(F)c1F.CC(C)C3C#N.C24=O.N23 |
Cc1ccoc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C | 1735820 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C] | c14ccc2c(c1)nc6n2C.Cc1ccoc15.C35=O.C16CC1.N34 |
CC(Sc1ccccc1)C(=O)N(CCC#N)Cc1cccnc1 | 234335 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccccc1.c16cccnc1.CC5C2=O.C3CC#N.N234.S57.C46 |
CNC(=O)c1ccc(CN(C)c2ncccc2C(F)(F)F)cc1 | 531630 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c15ncccc18.C8(F)(F)F.C36=O.N45C.CN3.C47 |
Cc1ccc(-c2cn3c(n2)COC(CNC(=O)C2CC2)C3)cc1 | 1930120 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c18cn2c(n1)COC7C2.Cc1ccc8cc1.C46=O.C16CC1.C57.N45 |
COc1ccc(CNC(=O)Nc2cnn(CC3CCCO3)c2)cn1 | 1232780 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=N][Ring2][Ring1][=Branch1] | c16ccc%11cn1.c18cnn9c1.C1%10CCCO1.C45=O.CO6.C7%11.N47.N58.C9%10 |
O=C1NCCN1C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 756584 | [O][=C][N][C][C][N][Ring1][Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C15CCN3CC1.O=C1NCCN15.c14ccccc1.S3(=O)(=O)C4 |
COCc1ccc(CN2CCC(CN3CCOCC3)C2)cc1 | 1446938 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.N15CCC7C1.N16CCOCC1.CO4.C48.C59.C67 |
CCN(C(=O)c1cnc(COC)nc1N)c1cccc(C)c1 | 1885758 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][C][O][C][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16cnc7nc1N.c15cccc(C)c1.N245.C26=O.CC4.C37.O3C |
O=C(Nc1ccc(CNc2ccccc2)cc1)C1CCCOC1 | 1458406 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][C][O][C][Ring1][=Branch1] | c15ccc8cc1.c16ccccc1.C17CCCOC1.O=C37.N35.C48.N46 |
CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2F)c1 | 149528 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(Cl)cc1F.c15cccc6c1.CC3=O.N35.N46 |
CNc1nc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)cs1 | 1925445 | [C][N][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch1] | N14CCN5CC1.c16nc7cs1.C18CCCC1.C5(=O)C8.C47=O.CN6 |
CCC(C(=O)NCc1nc(-c2ncccn2)no1)n1cccn1 | 1404018 | [C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=N][Ring1][Branch1] | CCC5C3=O.c16nc7no1.c17ncccn1.n15cccn1.N34.C46 |
CC(N)(C#N)CSc1ccc(S(C)(=O)=O)cc1 | 851094 | [C][C][Branch1][C][N][Branch1][Ring1][C][#N][C][S][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(C)(=O)=O)cc1.CC(N)(C#N)C2.S23 |
CC1CCN(c2ncc3c(n2)CN(Cc2ccccc2)C3=O)CC1 | 617148 | [C][C][C][C][N][Branch2][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][Ring2][Ring1][#Branch1] | c14ncc2c(n1)CN5C2=O.CC1CCN4CC1.c16ccccc1.C56 |
COC(=O)C1CC(O)CN1Cc1cccc(O)c1 | 1441075 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C14CC(O)CN13.c15cccc(O)c1.C24=O.CO2.C35 |
CCCCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C | 367575 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][C] | c14cc(S3(=O)=O)ccc1C.CCCCC2=O.N3(C)C.N24 |
COc1ccc(CCCSc2nc(N)cc(=O)[nH]2)cc1OC | 1121693 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][C][O][C] | c13ccc6cc14.c17nc(N)cc(=O)[nH]1.C6CC5.CO3.S57.O4C |
Cn1cc(NC(=O)NC(c2ccccc2)c2ccco2)cn1 | 1896566 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | Cn1cc6cn1.c18ccccc1.c17ccco1.C34=O.C578.N36.N45 |
COCC(C)NC(=O)CSc1nnc(C)n1-c1ccc(C)cc1 | 143663 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17nnc(C)n16.c16ccc(C)cc1.C3C4C.C2(=O)C5.CO3.N24.S57 |
Cc1cccn(CC(=O)N(Cc2ccco2)c2ccc(F)cc2)c1=O | 1483304 | [C][C][=C][C][=C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O] | Cc1cccn6c1=O.c15ccc(F)cc1.c17ccco1.C6C3=O.N345.C47 |
Cc1nc(C)c(C(=O)N2CC(=O)NC3CCCCC32)o1 | 1459691 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][O][O][Ring2][Ring1][Ring1] | N14CC(=O)NC2CCCCC21.Cc1nc(C)c5o1.C45=O |
C#CCN1CCN(C(=O)NC2c3ccccc3CC2C)CC1 | 1364467 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1] | N5C1c2ccccc2CC1C.N16CCN4CC1.C#CC6.C45=O |
Cc1nn(C)c(C)c1CNC(=O)Cn1ccc2c(Cl)cccc21 | 1031668 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2c(Cl)cccc21.Cc1nn(C)c(C)c16.C3(=O)C5.C46.N34 |
CN(CCC(F)(F)F)C(=O)CCCc1nc2ccccc2s1 | 894913 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.C4CC(F)(F)F.C3(=O)CCC5.CN34 |
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