SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(C(=O)Nc1ccccc1CC(N)=O)C(C)c1ccc(F)cc1 | 632360 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc17.c18ccc(F)cc1.C7C(N)=O.N245.C23=O.C58C.CC4.N36 |
Cc1ccc2c(CC(=O)N3CCOCC3C3CC3)c[nH]c2c1 | 1370703 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2c5c[nH]c2c1.N14CCOCC16.C5C4=O.C16CC1 |
COc1ccc(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)cc1O | 149875 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][S][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][O] | c14ccc(C=c2sc(=CC5=O)[nH]c2=O)cc1O.c15ccco1.CO4 |
C#CCNC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C | 612914 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][S][C] | c15c(C)nn7c1C.c17cccc6c1.C3(=O)C5.C6(F)(F)F.C#CC4.N34 |
NS(=O)(=O)c1cccc(CNC(=O)C2(c3ccccc3)CCC2)c1 | 1626866 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1cccc7c1.c18ccccc1.C168CCC1.C46=O.C57.N45 |
COc1ccc(C2CCCN2C(=O)c2cc(C(N)=O)cs2)cc1 | 1841021 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.C17CCCN13.c15cc6cs1.C35=O.C6(N)=O.CO4 |
CN(CCn1c(=O)oc2cccnc21)Cc1nc2ccccc2s1 | 1328863 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | n15c(=O)oc2cccnc21.c16nc2ccccc2s1.CN34.C3C5.C46 |
COc1cc(O)cc2c1CCNC2C(O)c1ccc(C)cc1 | 1706208 | [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13cc(O)cc2c1CCNC2C4O.c14ccc(C)cc1.CO3 |
CCCCC(=O)NCC(=O)Nc1ccc(F)cc1 | 126342 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CCCCC2=O.C4C3=O.N24.N35 |
COC1CN(Cc2ccc(C)o2)C2CCCOC12 | 1492282 | [C][O][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][C][C][O][C][Ring1][S][Ring1][=Branch1] | C13CN4C2CCCOC12.c15ccc(C)o1.CO3.C45 |
O=C1CCc2ccc(C(=O)NCc3cccs3)nc2N1 | 1173430 | [O][=C][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | O=C1CCc2ccc6nc2N1.c17cccs1.C46=O.N45.C57 |
CCCN(C)C(=O)CNC(=O)c1ccc(Cl)cc1Cl | 698293 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.C2(=O)C5.CCC4.N24C.C36=O.N35 |
CCOCCCNC(=O)c1cnc2c(c1)c(C)nn2C | 1195546 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c17cnc2c(c1)c(C)nn2C.C5CC6.C37=O.CC4.O45.N36 |
Cc1ccc2nc(NC(=O)Cn3cnnn3)sc2c1 | 168712 | [C][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2nc5sc2c1.n16cnnn1.C4(=O)C6.N45 |
COCCNC(=O)Nc1nnc(Cc2cccc(OC)c2)s1 | 992638 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][=C] | c1%10cccc6c1.c18nnc9s1.C5C7.C34=O.CO5.N37.N48.C9%10.O6C |
COCC(=O)N(C)CC(=O)NC1c2ccccc2CC1O | 1333648 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N4C1c2ccccc2CC1O.C5C3=O.C6C4=O.N36C.CO5 |
COc1cc(C)ccc1OC(=O)c1cccc(OCC(F)F)n1 | 1345851 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c15cc(C)ccc16.c17cccc4n1.C3C(F)F.C27=O.CO5.O26.O34 |
CC(Cc1cccs1)NS(=O)(=O)c1ccc2c(c1)CCC2 | 1054442 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCC2.c15cccs1.CC3C5.N34 |
CC(C)(C)C(=O)CNC(=O)CCc1ccc(F)cc1 | 1014534 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C)(C)C(=O)C3.c14ccc(F)cc1.C2(=O)CC4.N23 |
CC(=O)Nc1cc(NCc2cnccn2)ccc1F | 750161 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.c17cnccn1.CC3=O.N35.N46.C47 |
CCOc1ccccc1NCc1ccc(C(=O)N2CCCC2)cc1 | 1189966 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c15ccccc17.c19ccc8cc1.N13CCCC1.C38=O.CC4.O45.N67.C69 |
Cc1ccc(C(C)NC(=O)Nc2cccn(C)c2=O)cc1F | 1310478 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc7cc1F.c16cccn(C)c1=O.C57C.C34=O.N35.N46 |
CC(C)(C)OC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | 1191480 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c17cccc6c1.n15nnc7n1.CC4(C)C.C3(=O)C5.C6(F)(F)F.O34 |
O=C(Cn1c(=O)cnc2ccccc21)Nc1nncs1 | 1622620 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=N][N][=C][S][Ring1][Branch1] | n15c(=O)cnc2ccccc21.c14nncs1.O=C3C5.N34 |
CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2 | 250150 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)OCCCO2.c15ccccc1.CN34.C35 |
CN(C)c1ccccc1-c1nc(CC(N)=O)nn1CCO | 1505582 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=N][N][Ring1][=Branch2][C][C][O] | c12ccccc15.c15nc4nn13.C4C(N)=O.CN2C.C3CO |
COc1cccc(OCCNC(=O)C2CCCCC2)c1 | 94699 | [C][O][C][=C][C][=C][C][Branch1][P][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.C18CCCCC1.C4C7.C38=O.CO5.O46.N37 |
Cc1cnn(CC2CCCN2C(=O)c2ccc3c(c2)NC(=O)CO3)c1 | 1691041 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=Ring2][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CO2.Cc1cnn6c1.C17CCCN14.C45=O.C67 |
N#CCOc1cccc(CC(=O)N2CCC(c3nc[nH]n3)CC2)c1 | 1359429 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.N14CCC8CC1.c18nc[nH]n1.C7C4=O.N#CC5.O56 |
CCc1nnc(NC(=O)Cc2coc3cc4c(cc23)CCC4)s1 | 71269 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Branch1] | c18coc2cc3c(cc12)CCC3.c17nnc6s1.C5(=O)C8.CC7.N56 |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCc1c(C)noc1C | 1878458 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1cc(S(C)(=O)=O)ccc13.c14c(C)noc1C.C2(=O)CC4.N23 |
CSc1cncc(N2CCC(C(=O)NC(C)C(C)C)CC2)n1 | 1757114 | [C][S][C][=C][N][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c17cncc5n1.N15CCC6CC1.C4(C)C(C)C.C36=O.CS7.N34 |
Cc1cc(F)ccc1NC(=O)Cn1cc2c(n1)CCCC2 | 1772567 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | n15cc2c(n1)CCCC2.Cc1cc(F)ccc14.C3(=O)C5.N34 |
CC1Oc2ccccc2N(CC(=O)Nc2nnc(C(C)C)s2)C1=O | 263646 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c14nnc5s1.C5(C)C.N34 |
NC(=O)CC1CCN(C(=O)CCc2ccccc2Cl)CC1 | 1660788 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P] | C14CCN3CC1.c15ccccc1Cl.C3(=O)CC5.NC(=O)C4 |
O=C(Nc1cccn2nc(C3CC3)nc12)c1ccc(C(F)(F)F)cc1 | 1856037 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15cccn2nc8nc12.c16ccc7cc1.C7(F)(F)F.O=C46.C18CC1.N45 |
CCOc1c(Cl)cc(CNC(=O)C2CNC(=O)N2)cc1OC | 1372413 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c15c6cc9cc1Cl.C18CNC(=O)N1.C38=O.CC4.O45.C79.N37.O6C |
O=C(CCc1ccncc1)Nc1ccc(CN2CCCC2=O)cc1 | 1234459 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c14ccc7cc1.c16ccncc1.N15CCCC1=O.O=C3CC6.N34.C57 |
CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 | 405723 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | C16(C#N)CCCCC1.c17cccc8c1.C5C4=O.CC3=O.N37.N58.N46 |
CC(C)CCNC(=O)C(C)N1Cc2ccccc2C1=O | 333140 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ccccc2C1=O.CC(C)CC4.C3(=O)C5C.N34 |
COc1cc(C(C)NC(=O)c2scnc2C)ccc1OC(C)C | 533882 | [C][O][C][=C][C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Ring1][P][O][C][Branch1][C][C][C] | c15cc9ccc16.c18scnc1C.C79C.C38=O.C4(C)C.CO5.N37.O46 |
Cc1nc(CN(C)C(=O)Nc2ccc(F)cc2)cs1 | 686799 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][C] | c16ccc(F)cc1.Cc1nc7cs1.N35C.C34=O.C57.N46 |
Cc1ccc(C)c(C(=O)CSc2nnc(C3CC3)n2C)c1 | 25913 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16nnc7n1C.C5(=O)C4.C17CC1.S46 |
Cn1c(C(=O)NCCCn2ccnc2)nc2ccccc2c1=O | 420219 | [C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1c5nc2ccccc2c1=O.n16ccnc1.C4CC6.C35=O.N34 |
NC(=O)NCC(=O)NC1CCCN(c2nc3ccccc3s2)C1 | 1035192 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] | c17nc2ccccc2s1.C18CCCN7C1.C6C5=O.NC4=O.N46.N58 |
O=C(Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1)c1cnns1 | 1864826 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring1][S][C][=C][N][=N][S][Ring1][Branch1] | c17nc2c(F)cccc2[nH]1.c15ccc7cc1.c16cnns1.O=C46.N45 |
O=C(CNC(=O)c1ccccc1F)Nc1nccs1 | 138329 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccccc1F.c15nccs1.O=C2C4.C36=O.N34.N25 |
CCN(C(=O)Nc1ccc(=O)n(CC)c1)C(C)C(C)C | 686639 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][=Branch2][C][Branch1][C][C][C][Branch1][C][C][C] | c16ccc(=O)n7c1.C5(C)C(C)C.N245.C23=O.CC4.N36.C7C |
O=C(CSc1nncn1-c1ccccc1)c1ccc2c(c1)OCO2 | 1600845 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16nncn15.c15ccccc1.O=C4C3.S36 |
CC(=O)Nc1cc(C(=O)NCc2ccncc2)ccc1C | 1654027 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][C] | c16cc7ccc1C.c18ccncc1.CC3=O.C47=O.N36.N45.C58 |
Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C(N)=O)C(C)C)nc2n1 | 2593 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc(S4(=O)=O)nc2n1.C3(C)(C(N)=O)C(C)C.N34 |
CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccc(O)cc2)cc1 | 1163302 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | C5S(=O)(=O)c1ccc(O)cc1.c14ccc5cc1.CN3C.C34=O |
COCCn1c(=O)c2c(nc3n(CCOC)c(C)cn23)n(C)c1=O | 87153 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Branch1][Branch1][C][C][O][C][C][Branch1][C][C][=C][N][Ring1][=N][Ring1][#Branch2][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | n16c(=O)c2c(nc3n7c(C)cn23)n(C)c1=O.C4C6.C7C5.CO4.O5C |
COc1ccc(NC(=O)N(CCC#N)CCC(F)(F)F)c(C)c1 | 1310331 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c14ccc7c(C)c1.C6CC(F)(F)F.C5CC#N.C23=O.N356.CO4.N27 |
Cc1noc(C)c1COc1ccc(CC(=O)N2CCCC2)cc1 | 526770 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | Cc1noc(C)c16.c15ccc7cc1.N13CCCC1.C7C3=O.C46.O45 |
O=C(CO)Nc1nc2c(F)c(F)c(F)cc2s1 | 350691 | [O][=C][Branch1][Ring1][C][O][N][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][=Branch2][S][Ring1][N] | c14nc2c(F)c(F)c(F)cc2s1.O=C3CO.N34 |
Cc1ccn2c(=NC(=O)Cc3ccc(F)c(F)c3)[nH]nc2c1 | 1729747 | [C][C][C][=C][N][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][NH1][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccn2c(=NC(=O)C4)[nH]nc2c1.c14ccc(F)c(F)c1 |
O=C(CCNc1ccccc1)NCc1ccc(F)cc1 | 517548 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15ccccc1.O=C2CC3.N35.N24.C46 |
COc1ccc(OC(F)F)c(CN2CCOC3(CCC3)C2)c1 | 1446197 | [C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | N16CCOC2(CCC2)C1.c14ccc5c7c1.O5C(F)F.CO4.C67 |
COCCNC(=O)CCNC(=O)N1CCCCC1C | 681973 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | N14CCCCC1C.C2(=O)CC7.C5C6.C34=O.CO5.N26.N37 |
NC(=O)CCCNC(=O)c1c(F)cc(Br)cc1F | 1279239 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c14c(F)cc(Br)cc1F.NC(=O)CCC3.C24=O.N23 |
COc1ccc(-c2nc(COc3ccc4ncccc4c3)no2)cc1 | 1685283 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc2ncccc2c1.c16ccc9cc1.c19nc8no1.CO6.C58.O57 |
CNS(=O)(=O)c1ccc(C(=O)N(C)CCOC)cc1 | 675559 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc6cc1.C26=O.N24C.C4C3.CN5.O3C |
CC(C)CN(CC(C)C)C(=O)c1cc(F)cc(F)c1 | 1577324 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.CC(C)C3.C4C(C)C.N234.C25=O |
Cc1ccc(CNC(=O)NCc2ccn(-c3ccccc3)n2)cc1 | 520093 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c18ccn%10n1.c1%10ccccc1.C45=O.C69.N46.N57.C78 |
O=C(NCC1CCCCO1)c1cc(COc2ccccc2)[nH]n1 | 226368 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N] | C18CCCCO1.c17cc9[nH]n1.c15ccccc1.O=C37.N36.C68.C49.O45 |
CC1(CCOc2cccc3cccnc23)OCCO1 | 552774 | [C][C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][C] | c15cccc2cccnc12.CC16OCCO1.C6C4.O45 |
CC(=O)N1c2ccccc2CC1C(=O)N1CCc2ccccc2C1 | 340939 | [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][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13c2ccccc2CC15.N14CCc2ccccc2C1.CC3=O.C45=O |
O=c1[nH]nc(SCC2=NCCN2C(F)F)n1Cc1ccccc1 | 1854371 | [O][=C][NH1][N][=C][Branch1][#C][S][C][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][F][F][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C1=NCCN1C(F)F.O=c1[nH]nc6n14.c15ccccc1.S36.C45 |
COC(=O)c1cccc(C(=O)NCc2cccs2)c1 | 809735 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c16cccc7c1.c18cccs1.C36=O.C47=O.CO3.N45.C58 |
Cc1ccc(-c2nc(CC(=O)N(C)C(C)CC#N)cs2)cc1 | 1089325 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c16nc5cs1.C4(C)CC#N.C5C3=O.N34C |
Cc1ccc(S(=O)(=O)Nc2c(C)cccc2O)cc1F | 1076730 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][F] | Cc1ccc(S3(=O)=O)cc1F.c14c(C)cccc1O.N34 |
Cc1nn(CC(=O)NC2CC2)c(C)c1S(=O)(=O)N1CCOCC1 | 161054 | [C][C][=N][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nn6c(C)c1S4(=O)=O.N14CCOCC1.C6C3=O.C15CC1.N35 |
CCC(CC)c1nnc(NC(=O)COc2ccccc2C#N)s1 | 1768797 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Ring2][Ring1][C] | c15ccccc1C#N.c17nnc6s1.CCC7CC.C3(=O)C4.N36.O45 |
Fc1ccc2ncnc(N3CCc4ccccc4C3)c2c1 | 556689 | [F][C][=C][C][=C][N][=C][N][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Fc1ccc2ncnc5c2c1.N15CCc2ccccc2C1 |
Cn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2occc21 | 544099 | [C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][O][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Ring2] | Cn1c5cc2occc21.N13CCN4CC1.S4(C)(=O)=O.C35=O |
O=C(CCSc1ccccn1)OCc1ccc(F)cc1 | 1293824 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccccn1.O=C2CC4.S46.O23.C35 |
CC(C)c1ncc(Cl)c(C(=O)N(C)CC(N)=O)n1 | 692337 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=N][Ring1][#C] | c15ncc(Cl)c4n1.C3C(N)=O.CC5C.C24=O.N23C |
Cc1nc(CN(C)C(=O)c2ccccc2Cl)cs1 | 1878646 | [C][C][=N][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][P] | c15ccccc1Cl.Cc1nc6cs1.N34C.C35=O.C46 |
CCc1cc(=O)n2c(n1)SCC2CC(=O)NCCc1ccccc1 | 261522 | [C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc(=O)n2c(n1)SCC2CC3=O.c16ccccc1.C4C6.CC5.N34 |
COc1ccc(OC)c(CN(C(=O)c2cccc(C)c2O)C2CC2)c1 | 1716514 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c14ccc5c9c1.c18cccc(C)c1O.N367.C38=O.C17CC1.CO4.O5C.C69 |
O=c1c(Br)c(N2CCCCC2)cnn1-c1ccccc1 | 9914 | [O][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Br)c3cnn14.N13CCCCC1.c14ccccc1 |
CN(C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1 | 60133 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN5CC1.N16CCOCC1.CN3C.C34=O.C56=O |
COC(=O)C1(NS(=O)(=O)N2CCC(C(C)(C)C)CC2)CCC1 | 1419980 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C] | N4S(=O)(=O)N1CCC6CC1.C145CCC1.C6(C)(C)C.C35=O.CO3 |
Cc1cc(C(=O)Nc2ccc(N(C)C)cn2)sc1C | 1661648 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][S][C][=Ring1][P][C] | Cc1cc6sc1C.c14ccc5cn1.C36=O.N5(C)C.N34 |
Cn1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 | 1588647 | [C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][S] | c15ccc(Cl)c(Cl)c1.Cn1nnc4n1.C35=O.N34 |
Cc1noc(C2CCCN(C(=O)CCCNc3ncccn3)C2)n1 | 744753 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C17CCCN4C1.Cc1noc7n1.C4(=O)CCC5.c16ncccn1.N56 |
Cc1cc(S(=O)(=O)N2CCCCC2CO)ccc1F | 426500 | [C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][=C][C][=C][Ring1][P][F] | Cc1cc(S3(=O)=O)ccc1F.N13CCCCC14.C4O |
CC(=O)c1c(C)nn(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1C | 178365 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring2][Ring1][C][C] | c15c(C)nn6c1C.c14cc(Cl)cc(Cl)c1.C6C3=O.CC5=O.N34 |
CC(C)COC1CCN(C(=O)NCc2cccc(-c3nc[nH]n3)c2)C1 | 1459818 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2] | c19cccc%10c1.C17CCN4C1.c1%10nc[nH]n1.CC(C)C6.C45=O.O67.N58.C89 |
CC1CC1CNC(=O)c1ccc(Cl)c2cccnc12 | 428738 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c15ccc(Cl)c2cccnc12.CC1CC16.C35=O.C46.N34 |
O=C(C1CCCC1)N1CCC(c2nnc(-c3ccoc3)o2)CC1 | 1521415 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][S] | N14CCC6CC1.c16nnc7o1.C15CCCC1.c17ccoc1.O=C45 |
COc1ccc2c(c1)[nH]c(=O)n2-c1cccc(C#N)c1 | 1101297 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c13ccc2c(c1)[nH]c(=O)n24.c14cccc(C#N)c1.CO3 |
COCCN(C)C(=O)Nc1cccc(Cl)c1F | 676410 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c16cccc(Cl)c1F.C4C5.N25C.C23=O.CO4.N36 |
Cc1ccc(SCC(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)cc1 | 254359 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18cc(C)n(C)n1.c16nnc8o1.C5C4=O.S57.N46 |
C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1 | 21055 | [C][=C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c6nnc17.N13CCCCC1.c17ccncc1.C4C3=O.C=CC5.S46 |
CC(C)c1csc(NC(=O)CCc2cnn(C)c2)n1 | 655035 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][S] | c15csc4n1.c16cnn(C)c1.C3(=O)CC6.CC5C.N34 |
COC1CCN(C(=O)c2cccc(F)c2)C2CCOC12 | 1514422 | [C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][O][C][Ring2][Ring1][C][Ring1][Branch1] | C14CCN3C2CCOC12.c15cccc(F)c1.C35=O.CO4 |
O=C(CNC(=O)NCc1ccco1)NCCC(=O)N1CCCCC1 | 816523 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N15CCCCC1.c19ccco1.C8CC5=O.O=C2C6.C34=O.N36.N47.C79.N28 |
C=CCNC(=O)NCC(=O)c1cc(C)n(C2CC2)c1C | 648962 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C] | c17cc(C)n8c1C.C6C7=O.C=CC5.C34=O.C18CC1.N35.N46 |
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