SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNc1nc(C(=O)N(C)Cc2cccc(-n3cccn3)c2)cs1 | 1156726 | [C][N][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | c18cccc9c1.c16nc7cs1.n19cccn1.C47=O.N45C.CN6.C58 |
Cc1ccccc1C(=O)NCC(=O)Nc1[nH]ncc1C(=O)NC(C)C | 1022891 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccccc18.c17[nH]ncc19.C5C3=O.C28=O.C49=O.C6(C)C.N25.N37.N46 |
c1ccc(C(Cn2cccn2)Nc2nnc(C3CC3)o2)cc1 | 1404338 | [C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c1ccc7cc1.c15nnc8o1.n16cccn1.C47C6.C18CC1.N45 |
Cc1ccc(-c2n[nH]c(NC(=O)CCn3ccccc3=O)n2)cc1 | 1231226 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.n16ccccc1=O.c17n[nH]c5n1.C4(=O)CC6.N45 |
Cc1cc(OCCn2c(=O)c(C)nc3ccccc32)ccc1N | 1130485 | [C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][N] | n16c(=O)c(C)nc2ccccc21.Cc1cc5ccc1N.C4C6.O45 |
CC(C)(C)OC(=O)N1CCc2cc(-n3ccccc3=O)ccc21 | 1906147 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N][Ring1][S] | N15CCc2cc7ccc21.n17ccccc1=O.CC6(C)C.C45=O.O46 |
CCN(Cc1ccccc1)C(=O)c1cn2cc(N)ccc2n1 | 1121484 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2cc(N)ccc2n1.c17ccccc1.N345.C36=O.CC4.C57 |
CCN(CC)S(=O)(=O)NC(C)c1cc(C)oc1C | 686458 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | N23S(=O)(=O)N4.c15cc(C)oc1C.C45C.CC2.C3C |
CC(CC(=O)OCC#Cc1ccccc1)NC(=O)c1ccccc1 | 769239 | [C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4C#Cc1ccccc1.CC5CC2=O.c16ccccc1.C36=O.O24.N35 |
C#CCN1CCN(C(=O)NCC2CCC(C(N)=O)O2)CC1 | 1365093 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][C][Ring2][Ring1][C] | N15CCN3CC1.C18CCC7O1.C#CC5.C34=O.C7(N)=O.N46.C68 |
COC(=O)CCC(=O)N1CCC(Cc2ccccc2)CC1 | 789014 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | C3(=O)CCC4=O.N14CCC5CC1.c16ccccc1.CO3.C56 |
Cc1c(O)c2ccc(N)cc2n(CC(=O)OC(C)C)c1=O | 1136530 | [C][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O] | Cc1c(O)c2ccc(N)cc2n5c1=O.C5C3=O.C4(C)C.O34 |
CC(C)(CNC(=O)NC1CC1c1c(F)cccc1F)c1ccncc1 | 1448320 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17c(F)cccc1F.c16ccncc1.CC6(C)C4.C15CC17.C23=O.N24.N35 |
CC(C)(C)NC(=O)CNC(=O)NC(C1CC1)C1CC1 | 610243 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | CC5(C)C.C2(=O)C6.C34=O.C789.C18CC1.C19CC1.N25.N36.N47 |
Cc1ccc(CNC(=O)CNC(=O)c2cc(F)cc(F)c2)s1 | 779973 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c17cc(F)cc(F)c1.Cc1ccc8s1.C3(=O)C6.C47=O.C58.N35.N46 |
Oc1ccc(Cn2ccnc2-c2ccccc2F)cc1 | 1254171 | [O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | Oc1ccc4cc1.c15ccccc1F.n13ccnc15.C34 |
Cc1cc(C(=O)Nc2cccn3c(C)nnc23)no1 | 871603 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | c15cccn2c(C)nnc12.Cc1cc6no1.C46=O.N45 |
COC(=O)C(NC(=O)c1cccc(-c2nnnn2C)c1)C(C)C | 546104 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][C][C] | C3(=O)C5C(C)C.c16cccc7c1.c17nnnn1C.C46=O.CO3.N45 |
CCc1nnc(NC(=O)c2cccnc2Oc2ccccc2)s1 | 383057 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c17cccnc14.c18nnc6s1.c15ccccc1.C37=O.CC8.N36.O45 |
Cc1cc(C)nc(NCCCn2c(C)nc3ccccc32)n1 | 1549141 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | n16c(C)nc2ccccc21.Cc1cc(C)nc5n1.C4CC6.N45 |
COCC(C)(O)CNC(=O)c1c(C)cc(C)cc1C | 961305 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c15c(C)cc(C)cc1C.C3C(C)(O)C4.C25=O.CO3.N24 |
CN(Cc1ccccn1)C(=O)NCC1(Sc2ccccc2)CC1 | 938011 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2] | c18ccccn1.c1%10ccccc1.C179CC1.CN35.C34=O.C58.N46.C69.S7%10 |
CCN(CCc1ccncc1)C(=O)CCc1ccccc1N | 325932 | [C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c16ccccc1N.c15ccncc1.C2(=O)CC6.N234.C4C5.CC3 |
NC(=O)c1cccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)c1 | 1223669 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cccc(S(=O)(=O)O4)c1.c14ccc2c(c1)CCC2.NC5=O |
Cc1cccc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)n1 | 236959 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c16cc2cnn7c2nc1C.Cc1cccc5n1.C46=O.C7(C)C.N45 |
COc1ccc(CNC(=O)NC2(c3ccccc3F)CC2)c(OC)c1 | 1161138 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10c7c1.c1%11ccccc1F.C19%11CC1.C45=O.CO6.C8%10.N48.N59.O7C |
COc1ccc(CC(=O)N2CCCn3ncnc32)c(OC)c1 | 985029 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N14CCCn2ncnc21.c15ccc7c6c1.C7C4=O.CO5.O6C |
CC1CN(S(=O)(=O)NCc2noc(C(C)(C)C)n2)CCO1 | 1290093 | [C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring2] | CC1CN(S(=O)(=O)N3)CCO1.c14noc5n1.C5(C)(C)C.C34 |
CN1CCc2ccc(C(=O)N(C)c3cccc(S(C)(=O)=O)c3)cc21 | 1932763 | [C][N][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | CN1CCc2ccc6cc21.c15cccc(S(C)(=O)=O)c1.C46=O.N45C |
NC(=O)c1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1 | 263742 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][C] | c17ccc8cc1.N15CCN4CC1.NC7=O.C46=O.C16CC1.C58 |
Cc1nc2ccccc2n1CC(=O)NCC1CCC1 | 678135 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | Cc1nc2ccccc2n15.C5C3=O.C16CCC1.N34.C46 |
CC(c1cc2ccccc2o1)N(C)C(=O)CNS(C)(=O)=O | 778802 | [C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc2ccccc2o1.C3(=O)C5.S6(C)(=O)=O.CC47.N34C.N56 |
N#Cc1ccccc1OCC(=O)N1CC(=O)Nc2ccccc21 | 81057 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(=O)Nc2ccccc21.N#Cc1ccccc15.C4C3=O.O45 |
O=C(OCC1CCCO1)C1CCCN(C(=O)Nc2ccccc2)C1 | 214073 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | C18CCCN4C1.c17ccccc1.C19CCCO1.O=C38.C45=O.O36.C69.N57 |
COc1ccc(CCC(=O)NCCc2ccccc2)cc1N | 1631987 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N] | c14ccc6cc1N.c17ccccc1.C6CC3=O.C5C7.CO4.N35 |
CC(=O)c1cc2c(cc1NC(=O)CSc1ccccc1N)OCO2 | 123712 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O][C][O][Ring2][Ring1][Ring1] | c16cc2c(cc15)OCO2.c17ccccc1N.C3(=O)C4.CC6=O.N35.S47 |
CC(C)C(NC(=O)NC(C)(CO)C1CCCCC1)c1nccn1C | 1479892 | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | C17CCCCC1.c16nccn1C.CC(C)C46.C57(C)CO.C23=O.N24.N35 |
CC(C)(C)NC(=O)CCC(=O)c1ccc(F)c(N)c1 | 705996 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | c14ccc(F)c(N)c1.C2(=O)CCC4=O.CC3(C)C.N23 |
Nc1nc(-c2ccccc2)ccc1C(=O)N1CCCCC1 | 1138720 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Nc1nc5ccc14.c15ccccc1.N13CCCCC1.C34=O |
CCOc1ccccc1OCc1nnc(SCC#N)n1N | 401040 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][Branch1][S][C][C][#N][N][Ring1][=Branch2][N] | c14ccccc15.c17nnc8n1N.C6C#N.CC2.O24.O35.C37.S68 |
COCCNS(=O)(=O)c1ccc(OC)cc1OC | 259778 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | S6(=O)(=O)c1ccc3cc14.C2C5.CO2.N56.O3C.O4C |
COC(=O)c1cc(-c2cc(O)cc(F)c2)cs1 | 877705 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring1][=N] | c15cc(O)cc(F)c1.c14cc5cs1.C34=O.CO3 |
COc1ccccc1S(=O)(=O)NCCNC(C)=O | 1653992 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O] | c13ccccc1S6(=O)=O.C4C5.C2(C)=O.CO3.N46.N25 |
COc1ccccc1C1CCCN1S(C)(=O)=O | 928690 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c12ccccc14.C14CCCN13.S3(C)(=O)=O.CO2 |
CCC(Oc1ccccc1F)C(=O)NC(C)COC | 175045 | [C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C] | c15ccccc1F.CCC3C2=O.C6(C)C4.O35.N26.O4C |
Nc1ccc2c(NCCC(=O)NCc3ccccc3)ncnc2n1 | 1379029 | [N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Nc1ccc2c7ncnc2n1.c18ccccc1.C5CC4=O.N57.N46.C68 |
COc1ccc(F)cc1NC(=O)NCC(O)c1ccncc1 | 1425186 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(F)cc16.c17ccncc1.C5C7O.C23=O.CO4.N26.N35 |
CCc1onc(C)c1NC(=O)NC(C)c1ccccc1Cl | 1907756 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16onc(C)c15.c17ccccc1Cl.C23=O.C47C.CC6.N25.N34 |
CC(=O)c1ccc(NC(=O)N2CCOC(c3ccsc3)C2)cc1C | 1330130 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | c17ccc6cc1C.N15CCOC8C1.c18ccsc1.CC7=O.C45=O.N46 |
CC(C)(C)Oc1cccc(-c2cc(=O)n3ncc(C4CC4)c3[nH]2)c1 | 515668 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1] | c17cc(=O)n2ncc8c2[nH]1.c16cccc7c1.CC5(C)C.C18CC1.O56 |
Cc1c(-c2csc(CC#N)n2)c2ccccc2n1C | 975088 | [C][C][=C][Branch1][=N][C][=C][S][C][Branch1][Ring2][C][C][#N][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | Cc1c4c2ccccc2n1C.c14csc3n1.C3C#N |
COc1cc(C)c(C(=O)Nc2nncs2)cc1OC | 1903360 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c14cc(C)c7cc15.c16nncs1.C37=O.CO4.N36.O5C |
Cc1nnc(SCC(=O)NCc2cnc3c(C)cccn23)s1 | 754661 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][Branch1] | c17cnc2c(C)cccn12.Cc1nnc8s1.C6C4=O.S68.N45.C57 |
O=C(CS(=O)(=O)c1ccccc1F)Nc1ccc(Cl)cc1 | 1653596 | [O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C2CS(=O)(=O)c1ccccc1F.c13ccc(Cl)cc1.N23 |
CCS(=O)(=O)NC(CC(C)(C)C)c1ccccc1 | 661457 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C24CC(C)(C)C.c14ccccc1.CCS3(=O)=O.N23 |
NC(=O)NCC(=O)NCCc1cnn(-c2ccccc2)c1 | 564892 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17cnn8c1.c18ccccc1.C5C4=O.NC3=O.C6C7.N35.N46 |
CCNC(=O)c1cccc(CNC(=O)c2n[nH]c3ccc(C)cc23)c1 | 1560737 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c18n[nH]c2ccc(C)cc12.c19cccc%10c1.C49=O.C58=O.CC6.N46.C7%10.N57 |
CCNC(=O)N1CCC(Nc2cc(CC)nc3c(C)c(C)nn23)CC1 | 1032976 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][Ring1][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c17cc9nc2c(C)c(C)nn12.N15CCC8CC1.C45=O.CC6.N46.N78.C9C |
O=C(CCO)N1CCOC2(CCCN(C(=O)c3ccco3)C2)C1 | 1750932 | [O][=C][Branch1][Ring2][C][C][O][N][C][C][O][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][C] | N14CCOC2(CCCN5C2)C1.O=C4CCO.c16ccco1.C56=O |
CC1Nc2cc(F)c(F)cc2N(CC(=O)N2CCCC2)C1=O | 795434 | [C][C][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | CC1Nc2cc(F)c(F)cc2N(CC3=O)C1=O.N13CCCC1 |
CC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3nc2N)C1 | 1449440 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][Ring1][P] | c17nc2ccccc2nc1N.N15CCC8C1.CC6(C)C.C45=O.O46.N78 |
O=C(Cn1c(=O)oc2ccccc21)N1CCCC1C1CCCC1 | 1720510 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | n14c(=O)oc2ccccc21.N13CCCC15.C15CCCC1.O=C3C4 |
Cc1ccc(OC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)cn1 | 1398082 | [C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][P][C][=N][Ring2][Ring1][Branch2] | c18ccc(C)c(C)c1.Cc1ccc7cn1.C16CCN4CC1.C45=O.O67.N58 |
CCC1CN(S(=O)(=O)N(C)C)CCC(=O)N1Cc1ccccc1 | 974931 | [C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13CN(S(=O)(=O)N(C)C)CCC(=O)N12.c14ccccc1.CC3.C24 |
CCC(C)Oc1ccc(NC(=O)C2CCCN2C(=O)C(C)C)cc1 | 769817 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.C18CCCN14.C4(=O)C(C)C.CCC5C.C38=O.O56.N37 |
COc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cn1 | 1811046 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c19ccc(S6(=O)=O)o1.c15ccc7cn1.C49=O.C18CC1.CO5.N47.N68 |
COC(=O)c1oc2ccccc2c1CSc1nnnn1C | 609405 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c15oc2ccccc2c16.c17nnnn1C.C35=O.CO3.C46.S47 |
NC(=O)c1csc(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)c1 | 959059 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c15ccc2c(c1)S(=O)(=O)C=C2.c17csc6c1.NC7=O.C46=O.N45 |
CNc1nnc(SCC(=O)c2c(C)[nH]c3ccccc23)s1 | 1614119 | [C][N][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16c(C)[nH]c2ccccc12.c15nnc7s1.C4C6=O.CN5.S47 |
Cc1ccccc1OCCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC1 | 1922848 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][Ring1][#C] | Cc1ccccc15.N16CCN3CC1.c17cc(C#N)c[nH]1.C4C6.C37=O.O45 |
CC1(CNC(=O)CNC(=O)c2ccc(F)cc2F)CCCC1 | 903903 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring2][Ring1][Branch1] | c17ccc(F)cc1F.CC18CCCC1.C3(=O)C6.C47=O.C58.N35.N46 |
Cc1cc2c(N)cccc2c(C(=O)NCc2ccccn2)n1 | 1531141 | [C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc2c(N)cccc2c5n1.c16ccccn1.C35=O.N34.C46 |
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O | 131 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=O] | C15CN6C(=O)C1=O.c17ccccc1.C35=O.CC4.O34.C67 |
CCc1onc(C)c1NC(=O)NC(CO)C(C)C | 1327491 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C] | c16onc(C)c15.C4(CO)C(C)C.C23=O.CC6.N25.N34 |
Cc1ccc(C(=O)NCC(=O)Nc2ccccn2)cc1C | 193938 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc7cc1C.c16ccccn1.C5C4=O.C37=O.N35.N46 |
CC1CCC(C)N(C(=O)c2ccnc(N3CCCCC3C)c2)C1 | 1457935 | [C][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][=Branch1] | CC1CCC(C)N4C1.c16ccnc5c1.N15CCCCC1C.C46=O |
COC(C(=O)NC1CCCC(C)C1C)c1ccccc1 | 1209236 | [C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCC(C)C1C.c15ccccc1.C35C2=O.CO3.N24 |
CN1CCN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1 | 1027536 | [C][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1cn(C)cn1.CN1CCN3CC14.c14ccccc1 |
COCC(NC(=O)Cc1cc(-c2ccccc2)on1)C(N)=O | 1325138 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][Branch1][C][N][=O] | C4C5C(N)=O.c16cc7on1.c17ccccc1.C3(=O)C6.CO4.N35 |
CC(C)Oc1ccc(CNS(=O)(=O)c2cccc(F)c2)cn1 | 767508 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | S6(=O)(=O)c1cccc(F)c1.c14ccc7cn1.CC3C.O34.C57.N56 |
COc1ccc(C(C)C)cc1C(=O)N1CCOCC1 | 1009834 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc5cc14.N12CCOCC1.C5(C)C.C24=O.CO3 |
C=C=Cn1c(C2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 | 110011 | [C][=C][=C][N][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | C=C=Cn1c5nc2ccccc21.c14ccc(C)c(C)c1.C15CC(=O)N4C1 |
CC(C)Oc1nnc(SCc2cccc(C(=O)N(C)C)c2)s1 | 1673759 | [C][C][Branch1][C][C][O][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][S][Ring2][Ring1][C] | c18cccc7c1.c15nnc9s1.CC4C.C37=O.N3(C)C.O45.S69.C68 |
COc1cccc(CCCNc2cccc(O)c2)c1O | 1708267 | [C][O][C][=C][C][=C][C][Branch1][S][C][C][C][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][P][O] | c13cccc6c1O.c15cccc(O)c1.C6CC4.CO3.N45 |
CCc1nc(CCNC(=O)c2ccccc2OC)sc1C | 945826 | [C][C][C][N][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][C][=Ring2][Ring1][C][C] | c17nc8sc1C.c16ccccc14.C8C5.C36=O.CC7.N35.O4C |
Cc1cc(C#N)ccc1OC(=O)C1CC(=O)N(C)C1c1cccnc1 | 1878283 | [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(C#N)ccc13.C14CC(=O)N(C)C15.c15cccnc1.C24=O.O23 |
O=C(CCn1ccccc1=O)N(Cc1ccco1)CC1CCCO1 | 1760157 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | n15ccccc1=O.O=C2CC5.c17ccco1.C16CCCO1.N234.C37.C46 |
Cc1ccc(F)cc1S(=O)(=O)N1CCOCC1C1CC1 | 1350826 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1ccc(F)cc1S2(=O)=O.N12CCOCC13.C13CC1 |
CN(C)c1cccc(NC(=O)c2cc3c(nc2N)CCC3)c1 | 1141955 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17cc2c(nc1N)CCC2.c15cccc6c1.CN5C.C47=O.N46 |
CCOC(=O)C(N)c1cc(Br)cc(C)c1F | 1109758 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][F] | c14cc(Br)cc(C)c1F.C2(=O)C4N.CC3.O23 |
CC(C)c1nc(S(=O)(=O)N2CCSc3ccccc32)c[nH]1 | 1363798 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][NH1][Ring2][Ring1][C] | N14CCSc2ccccc21.c15nc(S4(=O)=O)c[nH]1.CC5C |
CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(OC)ccc1-2 | 57623 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][P] | c16ncn2c1C1CCCN1C(=O)c1cc5ccc1-2.C36=O.CC4.O34.O5C |
CC(C)Cn1nccc1NC(=O)Cc1ccccc1F | 397838 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.n14nccc13.CC(C)C4.C2(=O)C5.N23 |
CCc1csc(C2CCCN(C(=O)CCC3CCCO3)C2)n1 | 1017741 | [C][C][C][=C][S][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CCCN4C1.c16csc7n1.C4(=O)CC5.C15CCCO1.CC6 |
CCN1CC(CN(C)CC(C#N)CCC#N)Oc2ccccc21 | 438162 | [C][C][N][C][C][Branch1][S][C][N][Branch1][C][C][C][C][Branch1][Ring1][C][#N][C][C][C][#N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | N13CC6Oc2ccccc21.C5C(C#N)CCC#N.N45C.CC3.C46 |
O=S(=O)(c1c[nH]cn1)N1CCOc2ccc(F)cc21 | 1313491 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.O=S3(=O)c1c[nH]cn1 |
Cc1cccc(C)c1NC(=O)CCC(=O)c1cccs1 | 709823 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1cccc(C)c13.C2(=O)CCC4=O.c14cccs1.N23 |
CC1(C)COCCN1C(=O)c1cc(F)c(Cl)cc1Cl | 685074 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c13cc(F)c(Cl)cc1Cl.CC1(C)COCCN12.C23=O |
O=C1CCOc2ccc(C(O)C(=O)NC3CC3)cc2N1 | 1118231 | [O][=C][C][C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][N][Ring2][Ring1][Ring1] | O=C1CCOc2ccc6cc2N1.C6(O)C4=O.C15CC1.N45 |
CCOC(=O)c1cc2ccc(OC(=O)C=C(C)C)cc2oc1=O | 546820 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][=C][Ring1][=N][O][C][Ring1][P][=O] | c17cc2ccc6cc2oc1=O.C4(=O)C=8.C37=O.C=8(C)C.CC5.O35.O46 |
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