SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccnc(NC(=O)C2CCN(C(=O)Nc3cccs3)CC2)c1 | 690314 | [C][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | Cc1ccnc7c1.C19CCN5CC1.c18cccs1.C49=O.C56=O.N47.N68 |
CC(C)(C)NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1 | 1858669 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c18ccc7cc1.N16CCOCC1.CC5(C)C.C4(=O)C6.C38=O.N35.N47 |
CCOC(=O)c1cc(C(=O)c2ccccc2)[nH]c1C | 1815811 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][=N][C] | c16cc5[nH]c1C.c17ccccc1.C36=O.C57=O.CC4.O34 |
CCCc1cnc(C)nc1N1C2CCC1CN(C)C(=O)C2 | 919001 | [C][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2] | N13C2CCC1CN(C)C(=O)C2.c14cnc(C)nc13.CCC4 |
Cc1ccc(CSc2nc(CC(N)=O)cs2)cc1 | 179814 | [C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][C][=C][Ring1][P] | Cc1ccc5cc1.c16nc4cs1.C4C(N)=O.C35.S36 |
COc1ccc(C(O)CN2c3ccccc3CC2C)cc1 | 566582 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | N15c2ccccc2CC1C.c14ccc6cc1.C6(O)C5.CO4 |
CC(C#N)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1 | 1620688 | [C][C][Branch1][Ring1][C][#N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN3CC1.c15ccc(F)cc1.CC(C#N)C4.C3(=O)C5 |
COc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1F | 1913857 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][F] | c15cccc7c1F.N14CCN6CC1.c18ccccc1.C47=O.C6C8.CO5 |
Cc1ccc(SCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1 | 287194 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c17c(C)cccc1C.Cc1ccc8cc1.C6C3=O.C5C4=O.S68.N35.N47 |
COC(=O)C(C#N)CC(=O)c1ccc(OC)c(Cl)c1 | 708736 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | C2(=O)C(C#N)CC4=O.c14ccc3c(Cl)c1.CO2.O3C |
Cc1ccc2ncc(C(=O)N3CCN(Cc4ccccn4)CC3)n2c1 | 1737875 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7n2c1.N15CCN6CC1.c18ccccn1.C57=O.C68 |
COc1ccc(CNc2ncnc(SC)c2C#N)cc1 | 558363 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][#N][C][=C][Ring2][Ring1][C] | c15ncnc7c1C#N.c13ccc6cc1.CO3.C46.N45.S7C |
COCCN(CC(N)=O)C(=O)c1cc(Cl)c2c(c1)OCCO2 | 1725541 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c17cc(Cl)c2c(c1)OCCO2.C6C(N)=O.C4C5.N356.C37=O.CO4 |
O=C(Cc1nc(Cc2ccccc2)n[nH]1)Nc1cccc(F)c1 | 872138 | [O][=C][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.c15nc6n[nH]1.c17ccccc1.O=C3C5.C67.N34 |
CCOc1ccccc1NC(=O)c1ccc2c(c1)nnn2CC | 154048 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C] | c17ccc2c(c1)nnn28.c15ccccc16.C37=O.CC4.O45.N36.C8C |
Cc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)no1 | 633580 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] | Cc1cc7no1.c16ccccc1.C5C4=O.C37=O.N35C.N46 |
O=C(Cn1nnc2ccccc2c1=O)NCCc1cccc(F)c1 | 1604711 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15nnc2ccccc2c1=O.c16cccc(F)c1.O=C3C5.C4C6.N34 |
COc1cc(-c2cccnc2OC)cc(OC)c1OC | 1686109 | [C][O][C][=C][C][Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c14cc7cc5c16.c17cccnc13.CO4.O3C.O5C.O6C |
Cc1cn2c(=O)c3ncn(C4OC(CO)C(O)C4O)c3n(C)c2n1 | 1617023 | [C][C][=C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | Cc1cn2c(=O)c3ncn6c3n(C)c2n1.C16OC5C(O)C1O.C5O |
Cc1cccnc1NC(=O)c1ccc(Cl)cc1O | 1619566 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O] | c14ccc(Cl)cc1O.Cc1cccnc13.C24=O.N23 |
CCc1c(C(=O)Nc2ccccc2O)cnn1-c1ccc(C)cc1 | 989056 | [C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][Ring1][#C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16c5cnn17.c14ccccc1O.c17ccc(C)cc1.C35=O.CC6.N34 |
COC(=O)CCCN(C)C(=O)c1ccc(C)c(Br)c1 | 1214644 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(C)c(Br)c1.C2(=O)CCC4.N34C.C35=O.CO2 |
CCN(C)c1ccc(C(=O)Nc2cc(C)nn2C)cc1 | 682360 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring1][S] | c16ccc7cc1.c15cc(C)nn1C.N46C.C37=O.CC4.N35 |
N#CC(C(=O)c1ccnc(OCC(F)(F)F)c1)c1ccccn1 | 1127506 | [N][#C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccnc3c1.N#CC5C4=O.c15ccccn1.C2C(F)(F)F.O23 |
CC(C)CC1COCCN1C(=O)c1ccc(OCC2CC2)nc1 | 968791 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O] | C17COCCN13.c16ccc5nc1.CC(C)C7.C36=O.C18CC1.O45.C48 |
COCCNc1ccc(CNC(=O)Nc2ccccc2Cl)cc1 | 816275 | [C][O][C][C][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c18ccc%10cc1.c19ccccc1Cl.C5C6.C34=O.CO5.N68.C7%10.N37.N49 |
CN(C)C(=O)c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1 | 1505340 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][N][=C][N][=C][Branch1][Branch1][N][C][C][O][C][Ring1][#Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | c18ccc2ncnc6c2c1.c17cccc8c1.CN4C.C47=O.C5CO.N56 |
CC1CN(CCc2ccc3c(c2)CCN3)CC(C)O1 | 973185 | [C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | c15ccc2c(c1)CCN2.CC1CN4CC(C)O1.C4C5 |
CC(C)(C)Oc1ccc(C(=O)CN2CCC(=O)CC2)cc1 | 1582931 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc6cc1.N15CCC(=O)CC1.CC3(C)C.C6(=O)C5.O34 |
CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1 | 1573773 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c17cn2cc(C)ccc2n1.C18CCN5CC1.C48=O.C57=O.CC6.O46 |
Cc1ccc2c(c1)OCC(=O)N2CC(=O)Nc1cc(F)ccc1C | 726022 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | Cc1ccc2c(c1)OCC(=O)N2CC3=O.c14cc(F)ccc1C.N34 |
CCCCNC(=O)C(C)Nc1ccc(N2CCCS2(=O)=O)cc1 | 577701 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] | c16ccc7cc1.N17CCCS1(=O)=O.C3(=O)C5C.CCCC4.N34.N56 |
CC(=O)NCCNc1ncc(Br)c2ccc(C)cc12 | 1754799 | [C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][N][Ring1][#Branch1] | c16ncc(Br)c2ccc(C)cc12.CC3=O.C4C5.N34.N56 |
CCNS(=O)(=O)c1ccc(F)cc1Br | 492364 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | S3(=O)(=O)c1ccc(F)cc1Br.CC2.N23 |
CS(=O)(=O)c1ccc(CNc2nc3cc(C#N)ccc3[nH]2)cc1 | 1254822 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15nc2cc(C#N)ccc2[nH]1.CS(=O)(=O)c1ccc6cc1.C46.N45 |
CCCCN(CC)C(=O)Cn1c(-c2ccccc2)noc1=O | 1853943 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | n16c7noc1=O.c17ccccc1.CCCC4.C3(=O)C6.N345.C5C |
Cc1ccc2ncn(CC(=O)N(C(C)C)C3CCCC3)c(=O)c2c1 | 1841679 | [C][C][=C][C][=C][N][=C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2ncn7c(=O)c2c1.C16CCCC1.C7C4=O.N456.C5(C)C |
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccccn1 | 820682 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc1F.c16nnc7o1.c15ccccn1.O=C3C4.S46.N35 |
CCOC(=O)C1CCN(c2nncc(-c3cccc(OC)c3)n2)CC1 | 231235 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2] | C18CCN7CC1.c17nncc9n1.c19cccc6c1.C48=O.CC5.O45.O6C |
CCc1nnc2n1CCN(Cc1nc(-c3ccccn3)no1)C2 | 936194 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][C] | c15nnc2n1CCN4C2.c16nc7no1.c17ccccn1.CC5.C46 |
CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(=O)n(C)c1 | 1347249 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] | c17ccc2c(c1)OCO2.c16ccc(=O)n(C)c1.CN35.C34=O.C57.N46 |
CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Cl)C1 | 1866248 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C] | c15cc(Cl)ccc1Cl.N13CC6C1.CC3=O.C46=O.N45 |
O=C(NCC(=O)N1CCc2ccccc2C1)c1cc(F)cc(F)c1 | 779518 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | N14CCc2ccccc2C1.c16cc(F)cc(F)c1.C5C4=O.O=C36.N35 |
COc1ccc(-c2nnc(SCC(=O)C(C)(C)C)n2C)cc1 | 122205 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2] | c13ccc6cc1.c16nnc5n1C.C4C(=O)C(C)(C)C.CO3.S45 |
CN(C(=O)CNc1ccc(-n2cccn2)cc1)C1CCCCC1 | 1576384 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc7cc1.C16CCCCC1.n17cccn1.C3(=O)C4.CN36.N45 |
NC(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccccc1F | 148662 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cc(Cl)ccc14.c17ccccc1F.C3C2=O.NC6=O.O34.N25.C57 |
COc1ccc(NC(=O)C23CCC(CC2=O)C3(C)C)cc1 | 514624 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | C127CCC(CC1=O)C2(C)C.c15ccc6cc1.C47=O.CO5.N46 |
O=C(NC1CCCCCC1CO)c1cncc(Br)c1 | 1461830 | [O][=C][Branch1][=N][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | C13CCCCCC15.c14cncc(Br)c1.O=C24.N23.C5O |
CC1Oc2ccccc2OC1C(=O)NCc1cc2ccccn2n1 | 1524453 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | CC1Oc2ccccc2OC15.c16cc2ccccn2n1.C35=O.N34.C46 |
CN(C)C(=O)CN1CCN(c2ncc(Cl)cc2Cl)CC1 | 640382 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] | c15ncc(Cl)cc1Cl.N14CCN5CC1.C3(=O)C4.CN3C |
NC(=O)CCN(C(=O)CCc1c[nH]c2ccccc12)c1ccccc1 | 1186492 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15ccccc1.NC(=O)CC4.C3(=O)CC6.N345 |
NC(=O)C1CCN(C(=O)c2ccccc2OC(F)F)c2ccccc21 | 1907853 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | NC(=O)C1CCN3c2ccccc21.c15ccccc14.O4C(F)F.C35=O |
Cc1noc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1 | 987635 | [C][C][=N][O][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=N][Ring2][Ring1][Ring2] | C15CC(=O)N6C1.Cc1noc7n1.C6C(F)(F)F.C35=O.C47.N34 |
O=C(CCSc1ccc(F)cc1)NCc1cccnc1 | 356252 | [O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15cccnc1.O=C2CC4.S46.N23.C35 |
COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccncc2)c1 | 574422 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13ccc4c(S6(=O)=O)c1.c17ccncc1.N56C.CO3.O4C.C57 |
NC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC2 | 59273 | [N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=C][C][C][C][Ring1][Branch1] | c15c4sc2c1CCC2.c16cccs1.C3(=O)C6.NC5=O.N34 |
CCc1nnc(NC(=O)NC(C)c2ccccc2C)s1 | 583350 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring2][Ring1][C] | c18ccccc1C.c17nnc6s1.C34=O.C58C.CC7.N36.N45 |
CCn1c(C)cc(C(=O)NCc2ccc(C)s2)c1C | 1659174 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S][C] | n16c(C)cc5c1C.c17ccc(C)s1.C35=O.CC6.N34.C47 |
COc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1Cl | 961060 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Cl] | c13ccc(S5(=O)=O)cc1Cl.C16(O)CCOCC1.CO3.N45.C46 |
N#Cc1ccc(NC(=O)c2cnc(Cc3ccccc3)s2)cc1 | 1293664 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.c16cnc7s1.c18ccccc1.C46=O.N45.C78 |
O=C(Nc1nnc(C(F)F)s1)c1ccc(-c2cscn2)cc1 | 1297078 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c14nnc6s1.c17cscn1.O=C35.C6(F)F.N34 |
CCNC(=O)c1ccc(CNC(=O)NC(C)CO)cc1 | 653768 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | c18ccc9cc1.C7(C)CO.C28=O.C34=O.CC5.N25.C69.N36.N47 |
COc1ccc(Cl)c(NC(=O)CCc2cnn(C)c2)c1 | 673098 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][C] | c14ccc(Cl)c5c1.c16cnn(C)c1.C3(=O)CC6.CO4.N35 |
COCCCNC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1 | 456307 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C] | C16CC(=O)N7C1.c18ccc(F)cc1.C4CC5.C36=O.CO4.N35.C78 |
O=C(c1ccncn1)N1CCC2(CC(OCc3ccccn3)CO2)C1 | 1500529 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=N][C][Ring1][P] | N14CCC2(CC6CO2)C1.c17ccncn1.c18ccccn1.O=C47.O56.C58 |
Cn1ccc(NC(=O)CC2(CC(=O)Nc3ccn(C)n3)CCCC2)n1 | 1347376 | [C][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | Cn1ccc6n1.C189CCCC1.c17ccn(C)n1.C4(=O)C8.C9C5=O.N46.N57 |
CC(C)(CNC(=O)Nc1cnn(-c2ccccc2F)c1)C(N)=O | 1311370 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Branch1][C][N][=O] | CC(C)(C5)C(N)=O.c17ccccc1F.c16cnn7c1.C34=O.N35.N46 |
COCC1=C(C(=O)OC)C(c2ccc(OC)cc2)n2ncnc2N1 | 96026 | [C][O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch1] | C4C1=C(C3=O)C(c2ccc5cc2)n2ncnc2N1.CO4.O3C.O5C |
COc1ccc2[nH]cc(CC(=O)Nc3cccc(C(N)=O)c3)c2c1 | 1559902 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2[nH]cc8c2c1.c16cccc7c1.C8C4=O.C7(N)=O.CO5.N46 |
CCCC(=O)OCc1cc(=O)n2oc(C)cc2n1 | 280679 | [C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c15cc(=O)n2oc(C)cc2n1.CCCC3=O.O34.C45 |
O=C(c1cc(C(F)(F)F)n[nH]1)N1CCC2(CCO2)CC1 | 1555588 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2] | N13CCC2(CCO2)CC1.c14cc5n[nH]1.C5(F)(F)F.O=C34 |
CN1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1 | 1811540 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | c15sc2ncccc2c16.CN1CCN4CC1.n16cccc1.C45=O |
CS(=O)(=O)c1ccc(CNC(=O)COC2CCCCC2)cc1 | 735444 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc7cc1.C15CCCCC1.C3(=O)C4.C67.N36.O45 |
CCCOc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCCC1 | 1830757 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c16ccc(Cl)cc18.N14CCCC1.C7C4=O.CCC5.C23=O.O56.N28.N37 |
CC(=O)Nc1cccc(C(=O)NC2CCCC(C)C2C)c1 | 131405 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | C16CCCC(C)C1C.c15cccc7c1.CC3=O.C47=O.N35.N46 |
CNC(=O)C(C)(C)CNC(=O)NCC(C)(C)c1ccncc1 | 1409439 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)C(C)(C)C5.c17ccncc1.C6C7(C)C.C34=O.CN2.N35.N46 |
Cc1nc(C)n(C2CCCN(C(=O)CCc3cccs3)C2)n1 | 1010739 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1nc(C)n6n1.C16CCCN4C1.C4(=O)CC5.c15cccs1 |
Fc1ccc(-c2cnc(N3CCOCC3)nc2)cc1 | 48852 | [F][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][C] | Fc1ccc5cc1.c15cnc4nc1.N14CCOCC1 |
CCOc1ccccc1CNC(=O)NCc1ccc(C)c(F)c1 | 1841582 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c19ccc(C)c(F)c1.c15ccccc18.C23=O.CC4.O45.C68.N26.N37.C79 |
COc1ccc(C(O)C(C)NC(=O)c2ccc[nH]2)cc1 | 1318567 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.C7(O)C5C.c16ccc[nH]1.C36=O.CO4.N35 |
O=C(Nc1nc2ccccc2s1)N(CCO)C1CC1 | 1811027 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1] | c16nc2ccccc2s1.O=C34.N457.C5CO.C17CC1.N36 |
O=c1[nH]c2ccccc2c(=O)n1CCCc1nc2ccccc2s1 | 1204459 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | O=c1[nH]c2ccccc2c(=O)n13.c14nc2ccccc2s1.C3CC4 |
O=C(NCCCn1cccn1)C1COc2ccccc2C1 | 477261 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15COc2ccccc2C1.n16cccn1.C4CC6.O=C35.N34 |
Cc1cc(C(=O)CCC(=O)N(C)Cc2ccccc2)c(C)s1 | 1861303 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc5c(C)s1.C5(=O)CCC3=O.c16ccccc1.N34C.C46 |
Cc1n[nH]cc1CNC1CC(=O)N(C)C1c1ccc(Cl)cc1 | 1437843 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C13CC(=O)N(C)C15.c15ccc(Cl)cc1.Cc1n[nH]cc14.C24.N23 |
Cc1nc(CNC(=O)c2ccc(F)c(-n3cccn3)c2)no1 | 302762 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][=N][O][Ring2][Ring1][Branch1] | c16ccc(F)c8c1.Cc1nc7no1.n18cccn1.C46=O.C57.N45 |
Cc1cc(NCC(O)c2ccc(N)cc2)nc(C)n1 | 493324 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc4nc(C)n1.c15ccc(N)cc1.C3C5O.N34 |
c1ccc(OCCOCCn2nnc3ccccc32)cc1 | 74217 | [C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | n18nnc2ccccc21.c1ccc7cc1.C4C5.C6C8.O47.O56 |
O=c1[nH]c(NCc2ccc(F)c(Cl)c2)nc2c1CCC2 | 782764 | [O][=C][NH1][C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][=C][Ring1][S][C][C][C][Ring1][Branch1] | O=c1[nH]c4nc2c1CCC2.c15ccc(F)c(Cl)c1.N34.C35 |
Cc1ccc(CC(=O)Nc2ccccc2SC(=O)N(C)C)cn1 | 906608 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc6cn1.c15ccccc17.C6C3=O.S7C4=O.N4(C)C.N35 |
CN(C)C(CNC(=O)c1ccccc1N)c1cccs1 | 1807513 | [C][N][Branch1][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1N.c16cccs1.C36C4.CN3C.C25=O.N24 |
Nc1ccc(C(Cc2cccnc2)C(=O)N2CCCC2)cc1 | 327090 | [N][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Nc1ccc4cc1.C4(C5)C3=O.c15cccnc1.N13CCCC1 |
Cc1ccc(NC(C)C(=O)NCc2ccco2)cc1 | 1797471 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.C4(C)C3=O.c17ccco1.N46.N35.C57 |
COc1ccc(CC2Oc3ccc(C)cc3NC2=O)cc1N | 846084 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][N] | C15Oc2ccc(C)cc2NC1=O.c14ccc6cc1N.CO4.C56 |
N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 | 1619893 | [N][#C][C][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c13nn4c2c1CCc1ccccc1-2.c14ccccc1.N#CCC3=O |
Cc1[nH]ncc1S(=O)(=O)N(CCC#N)C1CC1 | 504312 | [C][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Ring1][Ring1] | Cc1[nH]ncc1S3(=O)=O.C2CC#N.N234.C14CC1 |
O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2cccc(Cl)c2)CC1 | 186961 | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14cccc(Cl)c1.c15cc6[nH]n1.O=C35.C16CC1 |
CCOc1cc(C)ccc1NC(=O)N1CCCCC1C1OCCO1 | 1864441 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1] | N13CCCCC1C1OCCO1.c15cc(C)ccc16.C23=O.CC4.O45.N26 |
CC(C)CC(=O)NCCNC(=O)c1ccc2cnsc2c1 | 1714831 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2cnsc2c1.CC(C)CC3=O.C5C6.C47=O.N35.N46 |
CCC(CC)NC(=O)C(C)Sc1ncnc2ccsc12 | 400997 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c16ncnc2ccsc12.CCC4CC.C3(=O)C5C.N34.S56 |
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