SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cccc(CC(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1 | 989129 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c19ccc(F)cc1.c17nc9n[nH]1.C8C4=O.CO5.N46.C67 |
CCC(=O)Nc1ccc(NC(=O)NC(CC)c2ccncc2)cc1C | 1457689 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | c17ccc8cc1C.c19ccncc1.CCC3=O.C69CC.C45=O.N37.N48.N56 |
Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl | 1774466 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][S][Cl] | Cc1ccc6cc1Cl.C4(=O)C5.C37=O.C17CC1.N46.O35 |
Cc1cc(F)ccc1CCNC(=O)c1c(C)nn(C)c1C | 1301516 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | Cc1cc(F)ccc15.c14c(C)nn(C)c1C.C5C3.C24=O.N23 |
Cc1ccnc(-n2c(CCO)nc3c(C)cccc32)c1 | 880218 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring2][C][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][=N][=C][Ring2][Ring1][Ring1] | n15c4nc2c(C)cccc21.Cc1ccnc5c1.C4CO |
COc1ccccc1NC(=O)CSc1nc2ccccc2n1C | 168128 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c17nc2ccccc2n1C.c14ccccc16.C3(=O)C5.CO4.N36.S57 |
CN1CCOC(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)C1 | 1372449 | [C][N][C][C][O][C][Branch2][Ring1][=N][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][C][Ring2][Ring1][=Branch1] | c15ccc2c(c1)nc7n2C.CN1CCOC6C1.C46=O.C17CC1.N45 |
CN(CC(F)F)C(=O)Cc1cccc(OCC#N)c1 | 1352668 | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c16cccc4c1.C5C(F)F.C2(=O)C6.CN25.C3C#N.O34 |
Cc1ccsc1CNC(=O)c1sc2ncn(C)c(=O)c2c1C | 1804065 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C] | c15sc2ncn(C)c(=O)c2c1C.Cc1ccsc16.C35=O.C46.N34 |
CCN(CC)S(=O)(=O)NC(C)c1ccc(C)o1 | 1051560 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | N23S(=O)(=O)N4.c15ccc(C)o1.C45C.CC2.C3C |
Cc1nn(C)c2cnn(CCNS(=O)(=O)c3ccc(F)cc3)c12 | 781553 | [C][C][=N][N][Branch1][C][C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2cnn6c12.S5(=O)(=O)c1ccc(F)cc1.C6C4.N45 |
COc1ccccc1CNC(=O)c1cn(-c2ccc(C)cc2)nn1 | 252545 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring1][N] | c14ccccc17.c18ccc(C)cc1.c16cn8nn1.C36=O.CO4.C57.N35 |
Cc1ccc(C(C(=O)NCCCO)N(C)C)cc1 | 1453682 | [C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][N][Branch1][C][C][C][C][=C][Ring1][P] | Cc1ccc5cc1.C35C2=O.C4CCO.N3(C)C.N24 |
Cn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 | 1014581 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.c15ccc(Cl)cc1.Cn1ccc6n1.C46=O |
CC(C)c1ccc(CCC(=O)N(C)CC(=O)N(C)C)cc1 | 1651681 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c15ccc6cc1.C6CC2=O.C4C3=O.CC5C.N24C.N3(C)C |
NC(=O)c1csc(CN(Cc2ccc(O)cc2)Cc2ccco2)c1 | 1439739 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c19ccc(O)cc1.c16csc7c1.c18ccco1.NC6=O.N345.C37.C49.C58 |
O=C(c1nc(-c2ccccc2)nc2c1OCO2)N1CCOCC1 | 876219 | [O][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][O][C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14nc5nc2c1OCO2.c15ccccc1.N13CCOCC1.O=C34 |
Cc1ccc(C(C)NC(=O)N2CCCC2CO)cc1F | 1315309 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring2][Ring1][C][F] | Cc1ccc7cc1F.N14CCCC16.C57C.C34=O.N35.C6O |
COc1cc2c(=O)n(-c3ccccc3)c(=O)n(C)c2cc1OC | 141010 | [C][O][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2c(=O)n6c(=O)n(C)c2cc15.c16ccccc1.CO4.O5C |
Cc1cc(C)n(C2CCN(C(=O)c3cnn(C)c3)CC2)n1 | 1025720 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n6n1.C16CCN4CC1.c15cnn(C)c1.C45=O |
Cc1noc(-c2ccc(C)c(NC(=O)c3ccc(C)s3)c2)n1 | 1643976 | [C][C][=N][O][C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c17ccc(C)c5c1.Cc1noc7n1.c16ccc(C)s1.C46=O.N45 |
CCCc1cc(=O)n(CC(=O)Nc2cccc(C(C)=O)c2)cn1 | 506113 | [C][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c17cc(=O)n6cn1.c14cccc5c1.C6C3=O.CCC7.C5(C)=O.N34 |
Cc1c(C(=O)N2CCCC2)sc2ncnc(N3CCCCCC3)c12 | 272889 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][Ring1][=N] | Cc1c6sc2ncnc5c12.N15CCCCCC1.N14CCCC1.C46=O |
COc1nc2ccn(CC3CCCO3)c(=O)c2cc1C#N | 918820 | [C][O][C][=N][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring1][P][C][#N] | c14nc2ccn5c(=O)c2cc1C#N.C16CCCO1.CO4.C56 |
CCNC(=O)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1 | 671989 | [C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1] | c17c(F)cccc1Cl.N16CCOC(C)C1.C5C67.C23=O.CC4.N24.N35 |
CCS(=O)(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1 | 1024757 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C] | N14CCC5CC1.n15nnn6c1=O.c16ccccc1.CCS4(=O)=O |
CC(C)(C)OC(=O)NCCNc1nc2ccccc2s1 | 686279 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c18nc2ccccc2s1.CC5(C)C.C34=O.C6C7.O35.N46.N78 |
CCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21 | 1793742 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n18nnc2cc7ccc21.c19ccc2c(c1)OCO2.C57=O.CC8.N56.C69 |
COCCN(C(C)=O)c1nc(CN(C)c2ccccc2)cs1 | 1045743 | [C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][=C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][=C] | c17nc9cs1.c18ccccc1.C4C5.N357.C3(C)=O.N68C.CO4.C69 |
COCc1nc(CCOc2cccc(C)c2)sc1C(C)=O | 1243416 | [C][O][C][C][N][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][C][=Ring1][#C][C][Branch1][C][C][=O] | c17nc8sc16.c15cccc(C)c1.C8C4.C6(C)=O.CO3.C37.O45 |
N#CC(C(=O)c1ccc2c(c1)OCC(=O)N2)c1ccccn1 | 1646319 | [N][#C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc2c(c1)OCC(=O)N2.N#CC4C3=O.c14ccccn1 |
Cc1csc(CNC(=O)C(C)OCC2CCCO2)n1 | 677315 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1csc8n1.C3(=O)C4C.C17CCCO1.C68.N36.O45.C57 |
Cc1cc(NC(=O)CSc2ccc(NC(=O)C(C)C)nn2)no1 | 1789468 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][=N][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c18ccc7nn1.Cc1cc6no1.C4(=O)C(C)C.C3(=O)C5.N36.S58.N47 |
CC(C)c1cccc(C(C)C)c1N1CC(C#N)CC1=O | 451846 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][C][Branch1][Ring1][C][#N][C][C][Ring1][#Branch1][=O] | c12cccc3c14.N14CC(C#N)CC1=O.CC2C.C3(C)C |
CC(C)c1nc(CNC(=O)N(C)Cc2ccccc2)cs1 | 1196434 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | c17nc8cs1.c19ccccc1.CC7C.C34=O.N46C.C58.N35.C69 |
CC(=O)c1occ2c1CN(C(=O)OC(C)(C)C)C2 | 1533999 | [C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | c16occ2c1CN4C2.C5(C)(C)C.CC6=O.C34=O.O35 |
COc1ccc(-c2cnc(Cn3cccc(C)c3=O)o2)cc1 | 1316706 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n15cccc(C)c1=O.c14ccc7cc1.c17cnc6o1.CO4.C56 |
COC(=O)C(C)N(C)C(C)c1ccc(Cl)cc1 | 836216 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C2(=O)C3C.N34C.C45C.CO2 |
Cc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 | 1817379 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c18cc7no1.c16ccncc1.C46=O.C57.N45 |
COc1ccc(-c2cc3ncnc(NCCCO)c3s2)cc1 | 404323 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=N][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17cc2ncnc6c2s1.c14ccc7cc1.C5CCO.CO4.N56 |
COc1cc(OC)c(C(=O)NC2CCC(C)CC2)cc1OC | 283784 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c14cc5c8cc16.C17CCC(C)CC1.C38=O.CO4.O5C.N37.O6C |
Cc1ccc(C2CC(C)CCN2C(=O)NCc2cccnc2)o1 | 1106704 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | C17CC(C)CCN13.Cc1ccc7o1.c16cccnc1.C34=O.N45.C56 |
Cc1cc2c(=O)n(Cc3ccccc3F)cnc2s1 | 52695 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=Ring1][#C][S][Ring2][Ring1][C] | Cc1cc2c(=O)n4cnc2s1.c15ccccc1F.C45 |
CCCCCCNC(=O)C(N)c1cc(F)ccc1C | 1264949 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c14cc(F)ccc1C.CCCCCC3.C2(=O)C4N.N23 |
Cc1ccc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 | 1607892 | [C][C][=C][C][=C][Branch2][Ring1][O][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][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9cc1.c1%10ccc7cc1.C49=O.C58=O.C18CC1.N46.C6%10.N57 |
CN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)c1ccc(Cl)cn1 | 1115411 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c16ccc(Cl)cc1.c14ccc(Cl)cn1.c15cnn6c1.CN34.C35=O |
CC(C)NC(=O)c1ccc(NC(=O)C(C)c2cccs2)cc1 | 1180380 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | c17ccc6cc1.C4(=O)C8C.c18cccs1.CC5C.C37=O.N35.N46 |
COC(=O)Cn1cc(NC(=O)c2cc(Cl)cc(Cl)c2)cn1 | 501040 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][S] | c16cc(Cl)cc(Cl)c1.n17cc5cn1.C3(=O)C7.C46=O.CO3.N45 |
CCN(CC)C(=O)C1CCN(c2cncc(OCC(C)C)n2)CC1 | 1288167 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=N][Ring1][O][C][C][Ring1][P] | C19CCN8CC1.c18cncc5n1.C4C(C)C.N367.C39=O.CC6.C7C.O45 |
COc1cccc(CNC(=O)CCn2cnc3sccc3c2=O)c1 | 1614495 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=Branch1] | n17cnc2sccc2c1=O.c15cccc8c1.C4(=O)CC7.CO5.C68.N46 |
CCOc1ncccc1CNc1ccc(C#N)cn1 | 437140 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c15ccc(C#N)cn1.c13ncccc16.CC2.O23.C46.N45 |
O=C(N=c1[nH]c2ccccc2[nH]1)c1cc(F)ccc1-n1cnnn1 | 1609771 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] | O=C3N=c1[nH]c2ccccc2[nH]1.c13cc(F)ccc14.n14cnnn1 |
CCCNC(=O)c1c(C)c2cc(Br)ccc2oc1=O | 1292639 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O] | c15c(C)c2cc(Br)ccc2oc1=O.CCC4.C35=O.N34 |
COc1ccc(OC)c(NC(=O)c2cn3cc(C)ccc3n2)c1 | 336611 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c18cn2cc(C)ccc2n1.c15ccc6c7c1.C48=O.CO5.O6C.N47 |
CC1=NC(=O)C2C(=N1)NC(=O)CC2c1ccccc1C(F)(F)F | 510160 | [C][C][=N][C][=Branch1][C][=O][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | CC1=NC(=O)C2C(=N1)NC(=O)CC24.c14ccccc13.C3(F)(F)F |
COc1cc(C)ccc1NS(=O)(=O)c1c(F)cccc1F | 762110 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1c(F)cccc1F.c12cc(C)ccc14.CO2.N34 |
CC(C)C(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1 | 1146729 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C] | N14CCc2nc6sc2C1.c17ccccn1.CC(C)C4=O.C57=O.N56 |
COC(=O)c1sc2[nH]c(CNC(C)C(C)(C)C)nc(=O)c2c1C | 1065924 | [C][O][C][=Branch1][C][=O][C][S][C][NH1][C][Branch1][#C][C][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | c16sc2[nH]c7nc(=O)c2c1C.C5(C)C(C)(C)C.C36=O.CO3.C47.N45 |
Cn1cnc(CNC(=O)CCOCC(F)(F)F)n1 | 1415151 | [C][N][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P] | Cn1cnc6n1.C2(=O)CC3.C4C(F)(F)F.C56.N25.O34 |
NC(=O)c1cc(N2CCCC(C(=O)N3CCOCC3)C2)ccn1 | 1018190 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2] | c16cc5ccn1.N15CCCC7C1.N14CCOCC1.NC6=O.C47=O |
CCNC(=O)CN1CCc2nc(NC(C)=O)sc2C1 | 1146559 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=Ring1][=Branch2][C][Ring1][=N] | N16CCc2nc7sc2C1.C3(=O)C6.C4(C)=O.CC5.N35.N47 |
Cc1ccc(C(=O)NCc2ccnc(OC(C)CC(C)C)c2)c(=O)[nH]1 | 1695083 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][N][O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc7c(=O)[nH]1.c18ccnc5c1.C4(C)CC(C)C.C37=O.N36.C68.O45 |
CC(C)c1ncc(CN2CCC(Oc3ccccc3)CC2)s1 | 1408370 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Ring1] | N16CCC4CC1.c17ncc8s1.c15ccccc1.CC7C.C68.O45 |
N#Cc1ccc(S(=O)(=O)N2CCc3cc(F)ccc3C2)cn1 | 1919862 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | N#Cc1ccc(S4(=O)=O)cn1.N14CCc2cc(F)ccc2C1 |
O=C1CCN(C(=O)CCCOc2ccc(F)cc2F)CCN1 | 986766 | [O][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][N][Ring2][Ring1][Branch1] | O=C1CCN3CCN1.c15ccc(F)cc1F.C3(=O)CCC4.O45 |
Cc1ccc(NC(=O)C2CCCN(C(=O)C3CC3)C2)cc1 | 547945 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.C17CCCN5C1.C47=O.C58=O.C18CC1.N46 |
COc1ccc(C(=O)Nc2cc3[nH]c(=O)[nH]c3cc2C)cc1OC | 281419 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][O][C] | c17cc2[nH]c(=O)[nH]c2cc1C.c15ccc8cc16.C48=O.CO5.N47.O6C |
Cc1ccnc(N2CCc3onc(-c4ccccc4F)c3C2)n1 | 915834 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N15CCc2onc6c2C1.Cc1ccnc5n1.c16ccccc1F |
N#Cc1ccc(OCCN2CCN(C(=O)CO)CC2)cc1 | 1328721 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.N16CCN3CC1.C3(=O)CO.C4C6.O45 |
CCC(C)N1Cc2cc(NC(=O)c3cccs3)ccc2OCC1=O | 1813649 | [C][C][C][Branch1][C][C][N][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C][C][Ring2][Ring1][Ring1][=O] | N17Cc2cc5ccc2OCC1=O.c16cccs1.CCC7C.C46=O.N45 |
COc1ccc(OC)c(C(=O)Nc2ccc3oc(C)nc3c2)c1 | 278566 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17ccc2oc(C)nc2c1.c15ccc6c8c1.C48=O.CO5.O6C.N47 |
O=C(NC1CCCc2ccccc21)N1CCN(Cc2ccon2)CC1 | 1051465 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][N] | N3C1CCCc2ccccc21.N14CCN5CC1.c16ccon1.O=C34.C56 |
COc1ccc(C(=O)N(CCC#N)CC(C)C)cc1Br | 497830 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][Branch1][C][C][C][C][=C][Ring1][P][Br] | c13ccc6cc1Br.C4CC#N.C5C(C)C.C26=O.N245.CO3 |
COc1cc(CNC(=O)N(C)CC(F)F)ccc1OC(F)F | 944164 | [C][O][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][F][=C][C][=C][Ring1][S][O][C][Branch1][C][F][F] | c14cc8ccc15.C7C(F)F.O5C(F)F.C23=O.N37C.CO4.C68.N26 |
COC(=O)Cn1c(=O)c2c3c(sc2n(CC(N)=O)c1=O)CCC3 | 1600156 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=C][=O][C][C][C][Ring1][=C] | n15c(=O)c2c3c(sc2n6c1=O)CCC3.C4(=O)C5.C6C(N)=O.CO4 |
Cc1ccc(CCNC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(C)c1 | 1729783 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c15cc(S(N)(=O)=O)c(C)o1.Cc1ccc6c(C)c1.C6C4.C35=O.N34 |
CC(Cn1cccn1)NC(=O)Cc1ccc(-c2ccccc2)cc1 | 375395 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc7cc1.c17ccccc1.n15cccn1.CC4C5.C3(=O)C6.N34 |
CCc1ccc(NC(=O)c2nc(-c3ccncc3)no2)cc1 | 144304 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.c16nc8no1.c18ccncc1.C46=O.CC7.N45 |
COC(=O)CCN(C)C(=O)c1cc(F)c(Cl)cc1Cl | 566847 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c15cc(F)c(Cl)cc1Cl.C2(=O)CC4.N34C.C35=O.CO2 |
COCc1cccc(C(=O)N(C)Cc2ccc(Cl)cc2)c1 | 1191378 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.c18ccc(Cl)cc1.C36=O.N35C.CO4.C47.C58 |
Cn1c(SCc2ncc(-c3cccs3)o2)nnc1C1CC1 | 909835 | [C][N][C][Branch2][Ring1][Ring1][S][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | Cn1c6nnc18.c15ncc7o1.c17cccs1.C18CC1.S46.C45 |
CCSc1cc(C(=O)N(C)C2(C(=O)OC)CCCCC2)ccn1 | 1906849 | [C][C][S][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c19cc8ccn1.C157CCCCC1.C48=O.N45C.C37=O.CC6.S69.O3C |
CN(C)C(=O)c1ccccc1SCc1cccs1 | 1643066 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc16.c15cccs1.CN2C.C24=O.S36.C35 |
CS(=O)(=O)NC1CCN(c2nc3ccccc3s2)CC1 | 412104 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2s1.C16CCN5CC1.CS4(=O)=O.N46 |
COc1ccc(F)c(NC(=O)CCOCC(F)(F)F)c1 | 1304881 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C] | c15ccc(F)c6c1.C2(=O)CC3.C4C(F)(F)F.CO5.N26.O34 |
COC(=O)CC(c1c(C)c(C)cc(C)c1C)C1CC1 | 552923 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][Ring1] | c14c(C)c(C)cc(C)c1C.C2(=O)CC34.C13CC1.CO2 |
Cc1csc([S+]([O-])CC(=O)NC2(c3ccccc3)CCC2)n1 | 1344484 | [C][C][=C][S][C][Branch2][Ring1][O][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | Cc1csc([S+]([O-])CC4=O)n1.c16ccccc1.C156CCC1.N45 |
COc1ccc(C2CN(c3nccc(OC)n3)CC2NC(C)=O)cc1 | 1473271 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring1][=N][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.C19CN7CC18.c17nccc5n1.C4(C)=O.CO6.O5C.N48 |
Cc1cc2nc(CN(C)c3ccccc3)cc(=O)n2o1 | 146112 | [C][C][=C][C][=N][C][Branch1][=C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][S][O][Ring2][Ring1][Ring1] | Cc1cc2nc6cc(=O)n2o1.c15ccccc1.N45C.C46 |
COc1cc(CC(=O)Nc2cnc3c(c2)c(C)nn3C)ccc1C | 648412 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][C] | c16cnc2c(c1)c(C)nn2C.c15cc7ccc1C.C7C4=O.CO5.N46 |
O=C(NCC1(CO)CC1)c1cc(Cl)c2ccccc2c1O | 1480177 | [O][=C][Branch1][N][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O] | c15cc(Cl)c2ccccc2c1O.C167CC1.O=C35.N34.C46.C7O |
CC(C(=O)Nc1nccn(C)c1=O)c1cccs1 | 1285589 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][S][Ring1][Branch1] | c13nccn(C)c1=O.CC4C2=O.c14cccs1.N23 |
NC(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O | 513050 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | c13cc2c([nH]c1=O)CC4CC2=O.c14ccccc1.NC3=O |
Cc1ccc(C(O)CSc2nncn2C(C)C)c(C)c1 | 1061578 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.c16nncn14.C5(O)C3.C4(C)C.S36 |
CCN(CC)C(=O)COc1cccc(NC(=O)c2csnn2)c1 | 779277 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=C][Ring1][=C] | c16cccc9c1.c1%10csnn1.C3(=O)C5.N378.C4%10=O.CC7.C8C.O56.N49 |
CCCNS(=O)(=O)c1ccc2c(c1)NCC(CC)O2 | 560780 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][C][O][Ring1][=Branch2] | S4(=O)(=O)c1ccc2c(c1)NCC5O2.CCC3.N34.C5C |
Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC(C)CO | 535060 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O] | Cc1nn8cc17.c18ccc(F)cc1.C6(C)CO.C34=O.C57.N35.N46 |
CCOc1ccc(C)cc1-c1cc(CO)nn1CC#N | 1127877 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][C][#N] | c13ccc(C)cc16.c16cc5nn14.C4C#N.CC2.O23.C5O |
CCOc1ccccc1CNC(=O)c1cc2ccccc2[nH]1 | 736836 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17cc2ccccc2[nH]1.c15ccccc18.C37=O.CC4.O45.C68.N36 |
COc1ccccc1CN1CCN(c2cccs2)CC1 | 1447265 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c13ccccc16.N14CCN5CC1.c15cccs1.CO3.C46 |
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