SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccncc1 | 207866 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][Cl][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc6c(Cl)c1.N16CCCC1=O.c15ccncc1.O=C35.N34 |
CC(=O)Nc1ccc(C(=O)N2CCN(CCn3cccn3)CC2)cc1 | 837110 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.N15CCN6CC1.n19cccn1.CC4=O.C58=O.C6C9.N47 |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc2c(c1)nnn2C | 1072869 | [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][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | Cc1cc(S(C)(=O)=O)ccc14.c15ccc2c(c1)nnn2C.C35=O.N34 |
Cc1c(C(=O)N2CCC(c3ccccc3)C2)cnn1-c1ccncc1 | 1388309 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn16.N14CCC7C1.c17ccccc1.c16ccncc1.C45=O |
COc1ccc(CN(C)S(N)(=O)=O)cc1OC(F)F | 1054421 | [C][O][C][=C][C][=C][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][O][C][Branch1][C][F][F] | c12ccc5cc13.N4(C)S(N)(=O)=O.O3C(F)F.CO2.C45 |
CCc1cnn2c(=O)cc(Cn3nc(C)c4ccccc4c3=O)[nH]c12 | 1801548 | [C][C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][NH1][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | n15nc(C)c2ccccc2c1=O.c17cnn2c(=O)cc6[nH]c12.CC7.C56 |
C#CCC(NC(=O)c1ccc(F)c(Cl)c1F)C(N)=O | 1756812 | [C][#C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Branch1][C][N][=O] | c14ccc(F)c(Cl)c1F.C#CCC3C(N)=O.C24=O.N23 |
CC(C)(CNC(=O)COCC(F)(F)F)c1ccncc1 | 1412974 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccncc1.CC6(C)C5.C4C(F)(F)F.C2(=O)C3.N25.O34 |
Cc1ccc(OC(C)C(=O)N2CCN(Cc3ccco3)CC2)cc1C | 288787 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.N14CCN7CC1.C5(C)C4=O.c18ccco1.O56.C78 |
N#Cc1ccccc1Oc1ccc(NC(=O)Cn2cncn2)cc1F | 1022155 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][#C][F] | N#Cc1ccccc14.c15ccc6cc1F.n17cncn1.C3(=O)C7.O45.N36 |
Cc1nsc(NC(=O)N2CCOc3ccc(Cl)cc3C2)n1 | 757369 | [C][C][=N][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | N15CCOc2ccc(Cl)cc2C1.Cc1nsc6n1.C45=O.N46 |
COc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)CC3)cc1 | 1634297 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c18cn2c3c(cccc3c1=O)CC2.c16ccc7cc1.C58=O.CO6.N57 |
COc1ccc(C(=O)N(C)C)cc1NCCOc1ccc(F)cc1 | 765577 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc8cc17.c15ccc(F)cc1.C28=O.N2(C)C.C6C3.CO4.N67.O35 |
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(-n2ccnc2)nc1 | 376441 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | Cc1nn(C)c(C)c15.c14ccc6nc1.C5CC3=O.n16ccnc1.N34 |
CC(=O)c1c(C)nn(CC(=O)N2CC3CC4CC(C3)CC2C4)c1C | 1686506 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1][C][=Ring2][Ring1][Ring2][C] | N15CC2CC3CC(C2)CC1C3.c16c(C)nn7c1C.C7C5=O.CC6=O |
CC(=O)NC1CCCN(C(=O)NC2CCc3cc(F)ccc32)C1 | 1575549 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | N6C1CCc2cc(F)ccc21.C17CCCN5C1.CC4=O.C56=O.N47 |
CC(CN1CCOCC1)NS(=O)(=O)c1ccc(C(N)=O)cc1 | 647748 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc5cc1.N13CCOCC1.CC2C3.C5(N)=O.N24 |
CC(C)Cc1cc(CNC(=O)c2cc(=O)c3ccccc3o2)on1 | 917746 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][O][N][=Ring2][Ring1][Ring2] | c16cc(=O)c2ccccc2o1.c17cc8on1.CC(C)C7.C46=O.C58.N45 |
CC(=O)Nc1ccc(OC(=O)CCSc2ccccc2)cc1 | 929897 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c18ccccc1.C3(=O)CC6.CC4=O.N47.O35.S68 |
COc1ccc(CNC(=O)COC(=O)c2ccc(C)cc2)cc1 | 74226 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.c18ccc(C)cc1.C4(=O)C5.C38=O.CO6.C79.N47.O35 |
O=C(N1CCCC1)C12CCOC1CCN(Cc1ccncc1)C2 | 1750165 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][O][C][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] | C125CCOC1CCN4C2.c16ccncc1.N13CCCC1.O=C35.C46 |
Cc1cccc(CCNC(=O)CCn2ccccc2=O)c1 | 1002805 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.n15ccccc1=O.C3(=O)CC5.C6C4.N34 |
CC(O)c1nc2cc(O)ccc2n1-c1ccccc1F | 1882053 | [C][C][Branch1][C][O][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13nc2cc(O)ccc2n14.c14ccccc1F.CC3O |
CC(=O)c1cc2c(n(C3CCCCC3)c1=O)CCC2 | 1249745 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][Ring1][=C] | c14cc2c(n5c1=O)CCC2.C15CCCCC1.CC4=O |
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CC)cc21 | 184084 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][Ring2][Ring1][Ring1] | C=CCN1C(=O)C(C)(C)COc2ccc4cc21.C3(=O)CC.N34 |
COc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccsc1 | 910315 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c14ccc(Cl)cc16.c17ccsc1.C2(=O)C5.C37=O.CO4.N26.N35 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc3cn[nH]c23)c1C | 405616 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][C][C] | c15cccc2cn[nH]c12.c17c(C)[nH]c6c1C.CC7=O.C46=O.N45 |
CC(NC(=O)c1cc2c(s1)CCCC2)c1ccccn1 | 520335 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cc2c(s1)CCCC2.c16ccccn1.CC46.C35=O.N34 |
O=C(Cn1ncccc1=O)NCc1ccccc1-c1ccsc1 | 1526113 | [O][=C][Branch1][O][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1] | n14ncccc1=O.c15ccccc16.c16ccsc1.O=C2C4.N23.C35 |
NC(=O)c1cccnc1NCCOc1ccc(Cl)cc1 | 1806585 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16cccnc15.c13ccc(Cl)cc1.NC6=O.C4C2.N45.O23 |
COc1ccc(C)cc1NC(=O)COC(=O)c1cccs1 | 1768666 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(C)cc16.c17cccs1.C3(=O)C4.C27=O.CO5.N36.O24 |
CCc1ccc(NC(=O)CCC(=O)Nc2nccs2)cc1 | 1057365 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.C3(=O)CCC4=O.c15nccs1.CC7.N36.N45 |
CCN(Cc1ccccc1)C(=O)c1cc2n(n1)CCCO2 | 1167927 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c16cc2n(n1)CCCO2.c17ccccc1.N345.C36=O.CC4.C57 |
O=C(Cc1ccsc1)NC1CCc2[nH]c(=O)ccc2C1 | 1494314 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][Ring1][O] | C14CCc2[nH]c(=O)ccc2C1.c15ccsc1.O=C3C5.N34 |
Cc1ccc(-n2nnc(-c3ccccn3)c2N)c(O)c1 | 1086637 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][O][N][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(O)c1.n14nnc5c1N.c15ccccn1 |
NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 | 1592936 | [N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | S4(=O)(=O)c1ccc2cc1.NC(=O)CC3.O2C(F)(F)F.N34 |
Cc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1 | 1826768 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][#N][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.N14CCN5CC1.C5C3=O.C6CC#N.C47.N36 |
Cc1ccccc1C(=O)N1CCCC1c1nc2ccccc2s1 | 373200 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.Cc1ccccc14.N13CCCC15.C34=O |
O=c1[nH]c(NC2CCCCC2)nc2nccc(-c3ccco3)c12 | 1035379 | [O][=C][NH1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][Ring1][O] | O=c1[nH]c4nc2nccc6c12.C15CCCCC1.c16ccco1.N45 |
Cc1nc2cc(NC(=O)CCC(=O)Nc3nccs3)ccc2o1 | 769429 | [C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2cc7ccc2o1.C4(=O)CCC5=O.c16nccs1.N47.N56 |
O=C(CCCNC(=O)c1cc2ccccc2[nH]1)Nc1nccs1 | 228656 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c17cc2ccccc2[nH]1.O=C3CCC5.c16nccs1.C47=O.N45.N36 |
Cn1cnnc1SCC(=O)c1ccc2c(c1)CCCC2 | 4606 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c14ccc2c(c1)CCCC2.Cn1cnnc15.C3C4=O.S35 |
Cc1nccn1-c1ccc(C(C)NS(=O)(=O)N(C)C)cc1F | 1218447 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][F] | c14ccc3cc1F.N2S(=O)(=O)N(C)C.Cc1nccn14.C23C |
Cc1ccc(OCC(=O)NC(C)c2ccc(N)cc2)cc1 | 426347 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17ccc(N)cc1.C4C3=O.C67C.O45.N36 |
CC(=O)c1ccc(NC(=O)NC(C)c2cc(C)sc2C)cc1 | 418776 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18cc(C)sc1C.CC7=O.C34=O.C58C.N36.N45 |
Cc1nn(CC(=O)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C | 156203 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][=Branch1][C] | Cc1nn5c(=O)c(C#N)c1C.c14ccc2c(c1)OCCO2.C5C4=O |
CC(=O)c1ccc(NC(=O)N(C)Cc2ccsc2)nc1 | 1488333 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][P] | c17ccc6nc1.c18ccsc1.CC7=O.C34=O.N45C.N36.C58 |
CNC(=O)c1ccc(OC)c(NC(=O)N(C)Cc2ccncc2)c1 | 1713996 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c19ccc6c8c1.c1%10ccncc1.C39=O.C45=O.N57C.CN3.O6C.N48.C7%10 |
O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1cn[nH]c1 | 1057447 | [O][=C][Branch2][Ring1][#Branch2][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | O=C2CC47.c16ccccc1.c17ccccc1.c15cn[nH]c1.C36=O.N34.N25 |
CC(C)(C)OC(=O)N1CCC(Oc2nccs2)C1 | 1745805 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | N14CCC7C1.c16nccs1.CC5(C)C.C34=O.O35.O67 |
CCC(C)NC(=O)c1onc(S(=O)(=O)C(C)C)c1N | 1137826 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=Ring1][O][N] | c14onc(S(=O)(=O)C(C)C)c1N.CCC3C.C24=O.N23 |
COc1cccc(OC)c1C(=O)Nc1cccnc1 | 21318 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13cccc4c16.c15cccnc1.C26=O.CO3.O4C.N25 |
COc1ccc(OC)c(CNC(=O)NC2COc3ccccc3C2)c1 | 281888 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | C19COc2ccccc2C1.c16ccc7c%10c1.C45=O.CO6.O7C.C8%10.N48.N59 |
CCc1cnc(CNC(=O)c2c(C)cc(C)cc2C)s1 | 1319465 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][S][Ring2][Ring1][C] | c15c(C)cc(C)cc1C.c16cnc7s1.C35=O.CC6.C47.N34 |
CC(=O)Nc1cccc(NC(C)C(=O)NC2CCCCC2)c1 | 152456 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.C18CCCCC1.C5(C)C4=O.CC3=O.N36.N57.N48 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)NC(C)(C)CO)cc1 | 1617135 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S5(=O)=O)cc1.C4(C)(C)CO.C3C2=O.N35C.N24 |
CNC(=O)NCC(=O)Nc1cccc(-c2sccc2C)c1 | 1913465 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring1][N] | c17cccc8c1.c18sccc1C.C6C5=O.C34=O.CN3.N46.N57 |
CCOC(=O)N1CCC(NC(=O)NC(C)c2ccccc2)CC1 | 243189 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14CCC9CC1.c1%10ccccc1.C34=O.C56=O.C8%10C.CC7.O37.N59.N68 |
Cc1c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)oc2ccccc12 | 110828 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.c17nc2ccsc2c(=O)[nH]1.C46=O.O45.C57 |
CC(NC(=O)C1CCC1)C(=O)NCCCn1cccn1 | 1869369 | [C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | CC4C3=O.n17cccn1.C16CCC1.C5CC7.C26=O.N24.N35 |
Cc1cc(C)n(C(C)CNC(=O)CCc2scnc2C)n1 | 1239210 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n5n1.c16scnc1C.C3(=O)CC6.C5(C)C4.N34 |
O=C(COc1cccc(F)c1)NC1CCc2ccccc21 | 241012 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N3C1CCc2ccccc21.c15cccc(F)c1.O=C3C4.O45 |
CCc1cc(N2CCCCC2CCO)nc(-c2ccncc2)n1 | 1219760 | [C][C][C][=C][C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c15cc3nc6n1.N13CCCCC14.c16ccncc1.C4CO.CC5 |
COC(=O)c1ccccc1-n1ncc2c1CCNC2 | 1256825 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C][C][N][C][Ring1][=Branch1] | n15ncc2c1CCNC2.c14ccccc15.C34=O.CO3 |
O=C(CNC(=O)Nc1ccc(-c2csnn2)cc1)NC1CC1 | 774315 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Ring1][Ring1] | c17ccc9cc1.c19csnn1.O=C3C6.C45=O.C18CC1.N46.N57.N38 |
Cc1scc(C(=O)Nc2ccc(Cl)cn2)c1C | 258957 | [C][C][S][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][#C][C] | Cc1scc5c1C.c14ccc(Cl)cn1.C35=O.N34 |
COc1ccc(C(=O)CSc2ncn[nH]2)cc1OC | 1774015 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c13ccc6cc14.c17ncn[nH]1.C6(=O)C5.CO3.S57.O4C |
CCn1nc(C(C)C)cc1C(=O)NC(C#N)C(C)(C)C | 1300738 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C] | n15nc6cc14.C3(C#N)C(C)(C)C.C6(C)C.C24=O.CC5.N23 |
CC(C)(C)C(=O)N1CCN(CC(O)c2cccc(F)c2)CC1 | 1231529 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCN4CC1.c15cccc(F)c1.CC(C)(C)C3=O.C4C5O |
CCN(C(=O)c1ccc(Br)cc1Cl)c1ncc[nH]1 | 1369258 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=N][C][=C][NH1][Ring1][Branch1] | c15ccc(Br)cc1Cl.c14ncc[nH]1.N234.C25=O.CC3 |
CCc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)C(C)C | 455131 | [C][C][C][NH1][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c17ccc2c(c1)OCO2.c16[nH]nc7c15.C4(=O)C(C)C.CC6.N45 |
CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1 | 1574269 | [C][C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c15nccnc16.C17CCN3CC1.C18CCCO1.CCC4.C38=O.O45.N67 |
O=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1 | 11255 | [O][=C][C][Branch1][C][Br][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Br)c3cnn14.c14ccccc1.N13CCCC1 |
CCCC(=O)Nc1cc(C(=O)N(CC)Cc2ccncc2)ccc1C | 758555 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C] | c17cc8ccc1C.c19ccncc1.CCCC3=O.C48=O.N456.N37.C5C.C69 |
COCCOc1ccc(-c2cn3c(N)csc3n2)cc1 | 1582885 | [C][O][C][C][O][C][=C][C][=C][Branch1][S][C][=C][N][C][Branch1][C][N][=C][S][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c17cn2c(N)csc2n1.c16ccc7cc1.C4C5.CO4.O56 |
Cc1n[nH]c(CCNC(=O)C2CC(=O)N(Cc3ccncc3)C2)n1 | 1451303 | [C][C][=N][NH1][C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | C16CC(=O)N7C1.Cc1n[nH]c8n1.c19ccncc1.C8C5.C46=O.N45.C79 |
NC(=O)Cn1cc(NC(=O)c2cccc(Oc3ccncc3)c2)cn1 | 1456137 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c18cccc5c1.n19cc7cn1.c16ccncc1.NC(=O)C9.C48=O.N47.O56 |
COC(=O)c1ccc(N(C)C)c(S(N)(=O)=O)c1 | 1248879 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N] | c14ccc3c(S(N)(=O)=O)c1.C24=O.N3(C)C.CO2 |
COc1ccc(CN(C)C(=O)CC(C)n2cccn2)cc1OC | 306011 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.C3(=O)CC7C.n17cccn1.N36C.CO4.C68.O5C |
COC(C)(C)c1noc(CCn2ncc(=O)c3ccccc32)n1 | 1901468 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][C] | n15ncc(=O)c2ccccc21.c16noc7n1.C46(C)C.C7C5.CO4 |
COc1cccc(CNC(=O)c2cc(C)nc3c2cnn3C(C)C)c1 | 238940 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | c17cc(C)nc2c1cnn28.c15cccc9c1.C47=O.C8(C)C.CO5.C69.N46 |
Cc1cccc(NCCOc2ccc(F)cc2)c1C(=O)N1CCCC1 | 1222155 | [C][C][=C][C][=C][C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cccc7c18.c15ccc(F)cc1.N13CCCC1.C6C4.C38=O.N67.O45 |
CC(O)(CNC(=O)c1cc(F)c(F)c(F)c1)c1cccs1 | 1897090 | [C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14cc(F)c(F)c(F)c1.CC5(O)C3.c15cccs1.C24=O.N23 |
Cc1c(CN2CCN(c3ccnc(N(C)C)n3)CC2)cc(C#N)n1C | 1445506 | [C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][#Branch1][C] | Cc1c7cc(C#N)n1C.N14CCN5CC1.c15ccnc6n1.N6(C)C.C47 |
COc1ccc(-c2ccc(=O)n(CC(=O)c3ccccc3)n2)cc1 | 523229 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17ccc(=O)n6n1.c14ccc7cc1.c15ccccc1.C6C5=O.CO4 |
N#Cc1ccsc1N1CCC(n2nc(-c3ccco3)oc2=O)C1=O | 1484264 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][Ring1][S][=O] | N#Cc1ccsc15.N15CCC4C1=O.n14nc6oc1=O.c16ccco1 |
Cn1ccc2c(C(=O)N3CCCC(C)(C#N)C3)cccc21 | 1488074 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1ccc2c5cccc21.N14CCCC(C)(C#N)C1.C45=O |
CC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1 | 39300 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][S] | c16nnc8s1.C17CCCCC1.CC(C)C3=O.C5C4=O.N36.S58.N47 |
OC(CNCc1cccc2c1OCO2)c1c(Cl)cccc1Cl | 1888387 | [O][C][Branch1][P][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c16cccc2c1OCO2.c15c(Cl)cccc1Cl.OC5C3.N34.C46 |
CC(C)n1cnc2cc(CNC(=O)c3ccccc3Cl)ccc21 | 861477 | [C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n17cnc2cc8ccc21.c16ccccc1Cl.CC7C.C46=O.C58.N45 |
COc1cc(C)ccc1NCc1noc(C(C)C)n1 | 1289034 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c12cc(C)ccc14.c15noc6n1.C6(C)C.CO2.N34.C35 |
Cc1csc(NC(=O)c2cnc(OC(C)C)c(Cl)c2)n1 | 664465 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][=N][Ring2][Ring1][Ring1] | c17cnc5c(Cl)c1.Cc1csc6n1.C37=O.C4(C)C.N36.O45 |
CC(C)N(CCCO)S(=O)(=O)c1c(F)cccc1F | 504297 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1c(F)cccc1F.C3CCO.CC2C.N234 |
COCCCNC(=O)c1cc(-c2ccc(OC)cc2)c(C)s1 | 398374 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][=C] | c17cc8c(C)s1.c18ccc5cc1.C4CC6.C37=O.CO4.N36.O5C |
CCCn1nccc1NC(=O)Cn1cc(-c2nccs2)cn1 | 366363 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=N][Ring1][#Branch2] | n15nccc14.n16cc7cn1.c17nccs1.C3(=O)C6.CCC5.N34 |
Cc1c(C(=O)Nc2nnc3ccccn23)cnn1-c1ccccc1F | 1807388 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15nnc2ccccn12.Cc1c6cnn17.c17ccccc1F.C46=O.N45 |
CCC(C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 | 356446 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.CCC(C)C3=O.c17ccco1.C47=O.N35.C58.N46 |
CCS(=O)(=O)N(CCO)c1ccc(OC)cc1 | 1123723 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc2cc1.CCS4(=O)=O.N345.C3CO.O2C |
CC1CCCCN1C(=O)c1ccc(-c2ccco2)o1 | 1012743 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | CC1CCCCN13.c14ccc5o1.c15ccco1.C34=O |
COC1CCCC1OC(=O)CCc1cc(Cl)cs1 | 1714343 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1] | C13CCCC14.c15cc(Cl)cs1.C2(=O)CC5.CO3.O24 |
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