SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NC1CCCCC1)c1nc2cccnc2s1 | 1881034 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2cccnc2s1.C14CCCCC1.O=C35.N34 |
CC(C1CC1)N(C(=O)NC1CCN(c2ncccc2F)C1)C1CC1 | 1746862 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][C][C][Ring1][Ring1] | c16ncccc1F.C18CCN6C1.CC59.C19CC1.N357.C34=O.C17CC1.N48 |
C#CCN1CCCCC1C(=O)Nc1cnc(C(C)(C)C)nc1 | 815550 | [C][#C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | N13CCCCC15.c14cnc6nc1.C6(C)(C)C.C#CC3.C25=O.N24 |
CCN(C(=O)c1ccc(C)nc1)C12CC3CC(CC(C3)C1)C2 | 1051584 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.c17ccc(C)nc1.N456.C47=O.CC5 |
CC1CC(C)CN(S(=O)(=O)c2ccc(Br)cc2N)C1 | 485971 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(Br)cc1N.CC1CC(C)CN3C1 |
Cc1nc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)sc1C | 276229 | [C][C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][=Branch1][C] | Cc1nc5sc1C.c16cc8nn17.c17ccccc1.C46=O.C18CC1.N45 |
COCC1CCCN1C(=O)Nc1ccc2c(c1)ncn2C | 1505123 | [C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C] | c16ccc2c(c1)ncn2C.C17CCCN13.C34=O.CO5.C57.N46 |
CCN(CC)C(=O)CN(C)C(=O)COc1cccc(C)c1 | 831537 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.C2(=O)C8.C3(=O)C4.N267.N38C.CC6.C7C.O45 |
Cc1cc2nc(-c3ccccc3)cc(NCCC(N)=O)n2n1 | 1033980 | [C][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][N][C][C][C][Branch1][C][N][=O][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | Cc1cc2nc6cc5n2n1.c16ccccc1.C4CC(N)=O.N45 |
CCn1nc(C)c(C(=O)NCC(C)(O)c2cc(C)oc2C)c1C | 1238523 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | n16nc(C)c5c1C.c17cc(C)oc1C.C4C7(C)O.C35=O.CC6.N34 |
COC(=O)c1cc(Br)cc2n[nH]nc12 | 1054293 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=N][NH1][N][=C][Ring1][#Branch2][Ring1][Branch1] | c14cc(Br)cc2n[nH]nc12.C34=O.CO3 |
Cn1cc(CC(=O)N2CCOc3ccc(F)cc32)c2ccccc21 | 1308290 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | N14CCOc2ccc(F)cc21.Cn1cc5c2ccccc21.C5C4=O |
CCNS(=O)(=O)c1cc(C(=O)C(C)C)ccc1OC | 426418 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][O][O][C] | S4(=O)(=O)c1cc5ccc12.C5(=O)C(C)C.CC3.N34.O2C |
COC(C(=O)OCc1ccoc1C)c1ccccc1 | 1876522 | [C][O][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccoc1C.c15ccccc1.C35C2=O.CO3.O24.C46 |
Cc1c(C(=O)N2CCN(C(C#N)C3CCCCC3)CC2)cnn1C | 1845826 | [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][Branch1][Ring1][C][#N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c6cnn1C.N14CCN5CC1.C17CCCCC1.C57C#N.C46=O |
Cc1ccc(S(=O)(=O)NC(C#N)c2cccs2)cc1 | 710829 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc(S4(=O)=O)cc1.c15cccs1.C35C#N.N34 |
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1OC | 1846822 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccccc1.C3(=O)C8N.N36C.CO4.C67.O5C |
CN(C)C(C)(O)CC(=O)c1cc2ccccc2s1 | 1511110 | [C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14cc2ccccc2s1.C3(C)(O)CC4=O.CN3C |
CC(C)c1ncncc1C(=O)N1CCN(c2nccs2)CC1 | 983834 | [C][C][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c16ncncc15.N13CCN4CC1.c14nccs1.CC6C.C35=O |
O=C(CCCn1cccn1)N1CCCC(n2cncn2)C1 | 1697415 | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.O=C3CCC4.n14cccn1.n15cncn1 |
COc1ccc2c(c1)OCC(Cc1cc(OC)nc(OC)n1)C2 | 1748192 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][C][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Ring2][Ring1][C] | c15ccc2c(c1)OCC7C2.c16cc3nc4n1.CO5.C67.O3C.O4C |
COc1ccccc1C(C)(C)NC(=O)NC(C)c1cnn(C)c1 | 1213818 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14ccccc17.c18cnn(C)c1.C57(C)C.C23=O.C68C.CO4.N25.N36 |
CC(C)OCCC(=O)Nc1cccc(-n2cnnc2)c1 | 416907 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.C5CC3=O.n17cnnc1.CC4C.O45.N36 |
Cc1ccc(C(C)(O)CNC(=O)c2cccc(-n3cnnn3)c2)o1 | 1214127 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][#Branch1] | c16cccc8c1.Cc1ccc7o1.C7(C)(O)C5.n18cnnn1.C46=O.N45 |
CCOC(=O)CCCNC(=O)N1CCc2ccc(OC)cc2C1 | 1580420 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N] | N15CCc2ccc7cc2C1.C3(=O)CCC8.C45=O.CC6.O36.N48.O7C |
N#Cc1ccc(N2CCC(NC(=O)C3CC3)CC2)c(F)c1 | 810645 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5c(F)c1.N15CCC6CC1.C47=O.C17CC1.N46 |
Cc1nc2cc(NC(=O)Cn3cnnn3)ccc2n1-c1ccccc1 | 890624 | [C][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2cc5ccc2n17.c17ccccc1.n16cnnn1.C4(=O)C6.N45 |
CC1CN(C(=O)CCc2ccsc2)c2ccccc2S1 | 1305753 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | CC1CN3c2ccccc2S1.C3(=O)CC4.c14ccsc1 |
COC(=O)c1ccc(NC(=O)c2cncc(N)c2)cc1 | 1117232 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17cncc(N)c1.C36=O.C47=O.CO3.N45 |
C=CCCOC(C)C(=O)NCc1cccc(C#N)c1 | 679310 | [C][=C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16cccc(C#N)c1.C4(C)C2=O.C=CCC3.O34.N25.C56 |
COc1ccc(C(O)C(N)=O)cc1Br | 1664883 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][N][=O][C][=C][Ring1][O][Br] | c12ccc3cc1Br.C3(O)C(N)=O.CO2 |
CC(=O)NC(CC(=O)Nc1ccccc1Cl)c1ccccc1 | 158809 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1Cl.C46CC3=O.c16ccccc1.CC2=O.N24.N35 |
CCOc1ccc(F)c(C(=O)Nc2ccc(-n3ccnn3)cc2)c1F | 1352025 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1][F] | c16ccc(F)c8c1F.c17ccc9cc1.n19ccnn1.C48=O.CC5.O56.N47 |
COCc1nc(C(=O)NCC(=O)NCC(F)(F)F)cs1 | 683084 | [C][O][C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][P] | c18nc7cs1.C6C(F)(F)F.C5C3=O.C27=O.CO4.C48.N25.N36 |
Cc1cccc(CC(=O)Nc2ccccc2N2CCNC(=O)C2)c1 | 687952 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c14ccccc15.N15CCNC(=O)C1.C6C3=O.N34 |
COc1cccc(C(CNC(=O)c2cnccn2)OC)c1 | 1930693 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c17cnccn1.C48C6.C37=O.CO5.N36.O4C |
CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1 | 90181 | [C][C][C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17cnc(C)cn1.CCCC4.C37=O.O45.N36 |
Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)o1 | 69898 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc7c(C)o1.c16ccccc1.C5C4=O.C37=O.N46C.O35 |
CN1C(=O)CN=C(c2ccccc2F)c2ccsc21 | 511067 | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=C][S][C][=Ring1][Branch1][Ring2][Ring1][C] | CN1C(=O)CN=C(c2ccccc2F)c2ccsc21 |
CCc1nnsc1C(=O)NC1CCOc2ccccc21 | 166524 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCOc2ccccc21.c15nnsc14.C34=O.CC5 |
COCC1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 | 1670712 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][P] | C17CCCN3C1.c16ccc5cc1.C36=O.N5(C)C.CO4.C47 |
Cn1cccc1C(=O)N1CCOC2CCC1C2OCc1ccncc1 | 1490495 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][Ring1][Branch2][C][Ring1][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13CCOC2CCC1C25.Cn1cccc16.c17ccncc1.C36=O.O45.C47 |
Cc1cc(C(=O)Nc2cccc(Cl)c2F)ccc1-n1cnnn1 | 619532 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][P][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc5ccc16.c14cccc(Cl)c1F.n16cnnn1.C35=O.N34 |
Cc1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F | 1191536 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc7ccc1F.N15CCN6CC1.c18ccco1.C45=O.C68=O.N47 |
CCn1ncc(-c2ccc(OC(C)C)cc2)c(C#N)c1=O | 1143073 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=O] | n15ncc6c(C#N)c1=O.c16ccc4cc1.C3(C)C.CC5.O34 |
CC(NC(=O)c1cccs1)C(=O)Nc1ccn(C)n1 | 1625910 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c15ccn(C)n1.CC4C3=O.c16cccs1.C26=O.N24.N35 |
CCOc1ccc(C(=O)Nc2ncc(C)s2)cc1OCC | 1602507 | [C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][#C][O][C][C] | c16ccc9cc17.c18ncc(C)s1.C39=O.CC4.O46.N38.O57.C5C |
COCc1ccccc1NC(=O)NCc1ccccn1 | 615742 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc16.c17ccccn1.C23=O.CO4.C48.N26.N35.C57 |
Cc1nc(C)c(C(=O)N2CCCC2c2nnc3n2CCCCC3)s1 | 404805 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][#Branch1] | c16nnc2n1CCCCC2.Cc1nc(C)c5s1.N14CCCC16.C45=O |
CC(=O)N1c2ccccc2CC1C(=O)NCc1ccc(C)cc1 | 342129 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N13c2ccccc2CC16.c17ccc(C)cc1.CC3=O.C46=O.N45.C57 |
CCSc1cc(C(=O)NCc2nncn2-c2ccccc2)ccn1 | 735480 | [C][C][S][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1] | c19cc6ccn1.c17nncn18.c18ccccc1.C36=O.CC5.S59.N34.C47 |
Cc1ccc(NC(=O)CN2CCOCC2)cc1F | 1796286 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][F] | Cc1ccc5cc1F.N14CCOCC1.C3(=O)C4.N35 |
CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccc(Cl)c1 | 528495 | [C][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13c(C#N)c(=O)n(C)c(=O)n1C.c14cccc(Cl)c1.CC24.N23 |
CC(=O)c1ccc(Oc2ccc(C(=O)NC(C)CO)cc2)cc1 | 1375284 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c17ccc4cc1.c15ccc8cc1.C6(C)CO.CC7=O.C38=O.O45.N36 |
COC(=O)CNC(=O)c1cc2ccccc2cc1NC(=O)C1CC1 | 202929 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c19cc2ccccc2cc17.C3(=O)C6.C49=O.C58=O.C18CC1.CO3.N46.N57 |
Cc1cccc(C(C#N)NC(=O)c2ccccc2F)c1 | 706263 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c15ccccc1F.C46C#N.C35=O.N34 |
CCCc1c2c(nc3cc(C(=O)NC)[nH]c13)CCCC2=O | 1023454 | [C][C][C][C][=C][C][=Branch2][Ring1][Ring1][=N][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][NH1][C][Ring1][=N][=Ring1][=Branch2][C][C][C][C][Ring1][S][=O] | c16c2c(nc3cc5[nH]c13)CCCC2=O.CCC6.C45=O.N4C |
CCOC(=O)C(C)NC(=O)c1cc2cc(Cl)ccc2[nH]1 | 674471 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c17cc2cc(Cl)ccc2[nH]1.C3(=O)C6C.C47=O.CC5.O35.N46 |
CCN(CC)C(=O)Nc1ccc(OC(C)C)cc1F | 730644 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][F] | c18ccc5cc1F.N267.C23=O.C4(C)C.CC6.C7C.N38.O45 |
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1 | 35803 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18cc4c5cc16.c17ccco1.C28=O.C37=O.CO2.O4C.O5C.N36 |
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccc(C)cc2)c1C | 1807768 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C] | c18c(C)[nH]c7c1C.c15ccc(C)cc1.CC8=O.C37=O.C6C4.N36.O45 |
CCCN(CC)C(=O)c1ccc(Br)cc1 | 1638443 | [C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.CCC3.N234.C25=O.C4C |
O=C(NCc1ccncc1)C1CCCN1C(=O)C1CCCCC1 | 630034 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | c17ccncc1.C15CCCN13.C16CCCCC1.O=C25.C36=O.N24.C47 |
Cc1cc(NC(=O)CCSc2ccc(Cl)cc2)n(C)n1 | 254459 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc5n(C)n1.c16ccc(Cl)cc1.C3(=O)CC4.N35.S46 |
CCCCNS(=O)(=O)c1cc(C(=O)CC)ccc1F | 1631926 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][#Branch2][F] | S3(=O)(=O)c1cc4ccc1F.CCCC2.C4(=O)CC.N23 |
Cc1cc(NC(=O)N(C)Cc2ccccc2)n(Cc2ccccc2)n1 | 589433 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc6n7n1.c18ccccc1.c19ccccc1.C34=O.N45C.N36.C58.C79 |
Cc1cc(C)cc(-n2nc(C)cc2NC(=O)c2ccnn2C)c1 | 1271308 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1cc6cc(C)c1.n16nc(C)cc14.c15ccnn1C.C35=O.N34 |
CCN(Cc1ccccc1)C(=O)CNC(=O)C1CC(=O)N(CC)C1 | 1671380 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2] | C17CC(=O)N8C1.c19ccccc1.C2(=O)C6.N245.C37=O.CC4.C59.N36.C8C |
CC(C(=O)c1ccccc1)C1(O)C(=O)N(CC(N)=O)c2ccccc21 | 19046 | [C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | CC(C3=O)C1(O)C(=O)N(CC(N)=O)c2ccccc21.c13ccccc1 |
Cc1cc(C(=O)N2CCN(Cc3nnc(C4CC4)o3)CC2)on1 | 889614 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][#C][O][N][=Ring2][Ring1][=Branch1] | N15CCN6CC1.Cc1cc7on1.c18nnc9o1.C57=O.C19CC1.C68 |
N#Cc1cc(F)ccc1Cn1nc(C(N)=O)ccc1=O | 958980 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][Ring1][=Branch2][=O] | N#Cc1cc(F)ccc14.n13nc2ccc1=O.C2(N)=O.C34 |
Cc1csc(-c2ccc(C(=O)NC(C)CN3CCCC3=O)cc2)n1 | 930527 | [C][C][=C][S][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c18ccc6cc1.Cc1csc8n1.N17CCCC1=O.C5(C)C7.C46=O.N45 |
CN(C)c1nc2sc(C(=O)N3CCNC(=O)CC3)cc2s1 | 986763 | [C][N][Branch1][C][C][C][=N][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=Ring1][#C][S][Ring2][Ring1][C] | c15nc2sc6cc2s1.N14CCNC(=O)CC1.CN5C.C46=O |
Cc1csc2nc(CN3CCSc4ccccc43)cc(=O)n12 | 287739 | [C][C][=C][S][C][=N][C][Branch1][S][C][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1csc2nc6cc(=O)n12.N15CCSc2ccccc21.C56 |
CCN(CC)c1ncc(CNc2cccc(N3CCCC3=O)c2)s1 | 1219771 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][S][Ring2][Ring1][Ring1] | c18cccc%10c1.c17ncc9s1.N1%10CCCC1=O.N457.CC4.C5C.C69.N68 |
CC(NC(=O)c1cccnc1)c1ccc2c(c1)NC(=O)CO2 | 448304 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c16ccc2c(c1)NC(=O)CO2.c15cccnc1.CC46.C35=O.N34 |
CN(CCc1cccs1)C(=O)NCC1CN2CCCCC2CO1 | 1397326 | [C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.c18cccs1.CN35.C5C8.C34=O.N46.C67 |
Cc1nc(CNC(=O)N2CC(Oc3ccc(C#N)cc3)C2)c(C)s1 | 1550412 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][=N][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | c17ccc(C#N)cc1.Cc1nc9c(C)s1.N15CC6C1.C45=O.C89.N48.O67 |
O=C(c1cc(=O)nc2cccnn12)N1CCCc2ccccc21 | 1714875 | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][=C][C][=C][C][=N][N][Ring1][O][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c14cc(=O)nc2cccnn12.N13CCCc2ccccc21.O=C34 |
COCCNC(=O)c1c(-c2ccccc2)nn2ccccc12 | 1172123 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=C][C][=C][C][=Ring1][#C][Ring1][=Branch1] | c16c7nn2ccccc12.c17ccccc1.C4C5.C36=O.CO4.N35 |
CCC(C)Oc1cccc(NC(=O)N2CCCC2)c1 | 669146 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.N14CCCC1.CCC5C.C34=O.O56.N37 |
CCCN(Cc1csc(COc2ccccc2C)n1)C(C)=O | 469686 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][S][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][Branch1][C][C][=O] | c15ccccc1C.c18csc9n1.CCC6.N367.C3(C)=O.C78.C49.O45 |
COCc1nc(CCc2ccccc2)sc1C(C)(C)O | 1243527 | [C][O][C][C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][Branch1][C][C][Branch1][C][C][O] | c14nc5sc16.c17ccccc1.C6(C)(C)O.C5C7.CO3.C34 |
COCC1(CNC(=O)C2CCCC2)CC(O)C(O)C1 | 1520434 | [C][O][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][S] | C178CC(O)C(O)C1.C16CCCC1.C36=O.CO4.C47.C58.N35 |
O=C(Nc1ccc(F)cc1)Nc1nnc(N2CCCCC2)s1 | 338259 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c17ccc(F)cc1.c15nnc6s1.N16CCCCC1.O=C34.N37.N45 |
COCC(C)NC(=O)C1CCN(c2ccccc2)CC1 | 205728 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C17CCN6CC1.c16ccccc1.C4C5C.C37=O.CO4.N35 |
O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cc[nH]n1 | 640489 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][C][=C][NH1][N][=Ring1][Branch1] | c14ccc2c(c1)OC1(CCCCC1)O2.c15cc[nH]n1.O=C35.N34 |
Cc1cc(C)nc(NC(=O)Cc2noc3ccc(N)cc23)n1 | 1140595 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c16noc2ccc(N)cc12.Cc1cc(C)nc5n1.C4(=O)C6.N45 |
COCC(=O)N1CCOCC(Oc2cnccn2)C1 | 1150876 | [C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N13CCOCC6C1.c15cnccn1.C4C3=O.CO4.O56 |
CCC(CC)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1 | 762683 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | c15ccc6c(Cl)c1.CCC(CC)C3=O.N14CCOCC1.C46=O.N35 |
COc1ccc2c(c1OC)CCNC2c1cncc(C)c1 | 1528530 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring1][=Branch2][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c13ccc2c(c14)CCNC2c1cncc(C)c1.CO3.O4C |
O=C(Cc1c(F)cccc1F)NC1(c2nccs2)CCCC1 | 1903937 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2] | c15c(F)cccc1F.C146CCCC1.c16nccs1.O=C3C5.N34 |
Cc1nc(N2CCN(C(=O)c3csnn3)CC2)sc1C | 1923513 | [C][C][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][Ring1][=N][S][C][=Ring2][Ring1][C][C] | Cc1nc5sc1C.N15CCN4CC1.c16csnn1.C46=O |
Cc1ccc(OCC#CCNC(=O)c2ccc(Cl)cc2)cn1 | 1400078 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | Cc1ccc5cn1.c17ccc(Cl)cc1.C4C#CC6.C37=O.O45.N36 |
CCOC(=O)C(NC)c1nccn1-c1ccccc1C#N | 1111075 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][N][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ccccc1C#N.c15nccn16.C2(=O)C45.CC3.O23.N4C |
Cc1ccccc1C(=O)NC(C(=O)OCc1ccoc1C)C(C)C | 1053389 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc16.C5(C2=O)C(C)C.c17ccoc1C.C36=O.N35.O24.C47 |
CCOc1ccc(NC(=O)N(C)C(C)CC#N)cc1F | 1290523 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=C][Ring1][S][F] | c15ccc7cc1F.C6(C)CC#N.C23=O.N36C.CC4.O45.N27 |
OC1(C(F)(F)F)C2COCC1CN(Cc1ccccc1)C2 | 1015295 | [O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][O][C][C][Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | OC14C2COCC1CN3C2.c15ccccc1.C4(F)(F)F.C35 |
O=C(COC1CCCCC1)NCc1ncc(-c2ccccc2)[nH]1 | 812617 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] | C15CCCCC1.c17ncc8[nH]1.c18ccccc1.O=C3C4.O45.N36.C67 |
CC(Oc1cccnc1)C(=O)Nc1ccc(-n2cncn2)cc1 | 957236 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c15cccnc1.CC4C3=O.n17cncn1.O45.N36 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.