SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCS(=O)(=O)N1CCc2ccc(C(O)C(C)C)cc2C1 | 801012 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][C][C][=C][Ring1][O][C][Ring1][#C] | N13CCc2ccc4cc2C1.CCS3(=O)=O.C4(O)C(C)C |
CCOC(=O)N1CCC(NC2=NS(=O)(=O)c3ccccc32)CC1 | 185667 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][C] | N7C1=NS(=O)(=O)c2ccccc21.N15CCC7CC1.C45=O.CC6.O46 |
CCC1CCCN(C(=O)COc2ccccc2C)C1 | 1831578 | [C][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C16CCCN3C1.c15ccccc1C.C3(=O)C4.CC6.O45 |
CC(NC(=O)CCCC(=O)N(C)C)c1ccc2c(c1)CCCC2 | 1064400 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c16ccc2c(c1)CCCC2.C3(=O)CCCC4=O.CC56.N4(C)C.N35 |
CN(CCC#N)C(=O)Nc1ccc2nc(C3CC3)oc2c1 | 1285439 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2nc8oc2c1.C6CC#N.CN46.C45=O.C18CC1.N57 |
Cc1cc(C)c(NC(=O)c2ncc3n2CCN(C)C3)c(C)c1 | 1706814 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ncc2n1CCN(C)C2.Cc1cc(C)c5c(C)c1.C46=O.N45 |
CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)S(C)(=O)=O | 100634 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2cc1.O2S(C)(=O)=O.CC(C)C3.S5(C)(=O)=O.N345.C46 |
O=C(Cc1noc(Cc2ccc(F)cc2F)n1)NC1CCCCC1 | 1729919 | [O][=C][Branch2][Ring1][Branch2][C][C][=N][O][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring1][=C][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc(F)cc1F.c15noc6n1.C14CCCCC1.O=C3C5.C67.N34 |
CN(CCOc1ccccc1F)C(=O)Cn1ccnc1 | 1721441 | [C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1] | c14ccccc1F.n16ccnc1.C2(=O)C6.CN25.C5C3.O34 |
CCN(CC(=O)NC)C(=O)c1cc(-c2cccc(Cl)c2)no1 | 805965 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N] | c18cccc(Cl)c1.c17cc8no1.C6C3=O.N456.C47=O.CC5.N3C |
O=C(NCC#Cc1ccccc1Cl)c1cccs1 | 1521834 | [O][=C][Branch1][=C][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][S][Ring1][Branch1] | C3C#Cc1ccccc1Cl.c14cccs1.O=C24.N23 |
COc1ccc(N(C)C(=O)c2cc(=O)[nH]c3ccccc23)cn1 | 815244 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c17cc(=O)[nH]c2ccccc12.c15ccc6cn1.N46C.C47=O.CO5 |
Cc1nc(Cn2ccc(-c3cccc(-c4cnn(C)c4)c3)n2)cs1 | 363347 | [C][C][=N][C][Branch2][Ring1][S][C][N][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][N][=N][Ring1][P][=C][S][Ring2][Ring1][#Branch1] | c17cccc8c1.Cc1nc6cs1.n15ccc7n1.c18cnn(C)c1.C56 |
Cc1csc(NC(=O)Cc2cc(-c3ccc(F)cc3)on2)n1 | 242800 | [C][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][=N][Ring2][Ring1][Branch1] | c17ccc(F)cc1.Cc1csc5n1.c16cc7on1.C4(=O)C6.N45 |
COC(=O)C1CCN(C(=O)Cn2cnnn2)CC1 | 459392 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][=C] | C15CCN4CC1.n16cnnn1.C4(=O)C6.C35=O.CO3 |
COc1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCCC1=O | 115399 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][=O] | c14cc5ccc17.c16ccc(F)cc1.N17CCCC1=O.C36=O.CO4.N35 |
COc1cc(C)c(C(=O)N2CCN(C)c3ccc(F)cc32)cc1OC | 1299743 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | N14CCN(C)c2ccc(F)cc21.c15cc(C)c7cc16.C47=O.CO5.O6C |
Clc1cccc(-c2noc3ncnc(N4CCOCC4)c23)c1 | 450448 | [Cl][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16noc2ncnc5c12.Clc1cccc6c1.N15CCOCC1 |
CN(CC(=O)NCc1ccsc1)S(C)(=O)=O | 578948 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccsc1.C3C2=O.S5(C)(=O)=O.CN35.N24.C46 |
COCc1ccc(C(=O)N(C)CCOc2cc(C)ccc2C)o1 | 752142 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][Ring2] | c16cc(C)ccc1C.c19ccc8o1.C38=O.N37C.C7C5.CO4.C49.O56 |
N#Cc1cccc(N2CCCC3(CCC(=O)N(CC4CC4)C3)C2)n1 | 1156713 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N15CCCC2(CCC(=O)N6C2)C1.N#Cc1cccc5n1.C17CC1.C67 |
CC(=O)Oc1ccccc1C(=O)N(C(C)C)C(C)C | 1595559 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] | c14ccccc17.CC2=O.C37=O.N356.C5(C)C.C6(C)C.O24 |
CCCCC(=O)N1CCC(Oc2nncc3ccccc23)CC1 | 1524187 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][O][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P] | c15nncc2ccccc12.N14CCC6CC1.CCCCC4=O.O56 |
Cc1cc(Br)ccc1C(=O)OCC1CCCO1 | 1150707 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1] | Cc1cc(Br)ccc14.C15CCCO1.C24=O.O23.C35 |
COCC(=O)Nc1ccc(-n2nc(C)cc2C)c(F)c1 | 630877 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring1][=C] | c15ccc6c(F)c1.n16nc(C)cc1C.C4C3=O.CO4.N35 |
Cc1ccc(CC(=O)N2CCC3(CCC(=O)N(CCO)C3)CC2)cc1 | 1742105 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | N14CCC2(CCC(=O)N5C2)CC1.Cc1ccc6cc1.C6C4=O.C5CO |
CN(C)S(=O)(=O)c1ccc(NCC2Cc3ccccc32)nc1 | 1468459 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][N][=C][Ring1][S] | S5(=O)(=O)c1ccc6nc1.C4C1Cc2ccccc21.CN5C.N46 |
Cc1c(C(=O)NCC2CCCO2)cnn1-c1ccc(F)cc1 | 141526 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1c5cnn17.c17ccc(F)cc1.C16CCCO1.C35=O.N34.C46 |
COC1CN(C(C)C)CC1Nc1cc(C)nc(-c2ccccc2O)n1 | 1407061 | [C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Branch2][N][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][=C] | c15cc(C)nc7n1.C13CN4CC16.c17ccccc1O.C4(C)C.CO3.N56 |
Cc1cc(C(=O)Cn2cnc3ccccc32)c(C)n1-c1nccs1 | 266839 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][=N][C][=C][S][Ring1][Branch1] | n15cnc2ccccc21.Cc1cc4c(C)n16.c16nccs1.C4(=O)C5 |
COC(=O)c1ccc(S(=O)(=O)N2CCCC(C)CC2)cc1 | 926429 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.N14CCCC(C)CC1.C35=O.CO3 |
O=C(c1cccc(Cl)c1)N1CCC(CN2CCOCC2)CC1 | 469409 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c15cccc(Cl)c1.N13CCC6CC1.N14CCOCC1.O=C35.C46 |
CCOc1ncccc1NC(=O)c1ccc(C)c(F)c1 | 393296 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(C)c(F)c1.c14ncccc15.C26=O.CC3.O34.N25 |
COC1CCCC(OC(=O)CCc2c(C)nn(C)c2C)C1 | 1052320 | [C][O][C][C][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16c(C)nn(C)c1C.C14CCCC5C1.C3(=O)CC6.CO4.O35 |
CCc1ccc(C(=O)COCC2CCOC2)s1 | 702921 | [C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][O][C][Ring1][Branch1][S][Ring1][#C] | c16ccc5s1.C17CCOC1.C5(=O)C3.CC6.O34.C47 |
Cn1c(NCc2ccc(-c3ccn[nH]3)cc2)c(C#N)c(=O)n(C)c1=O | 1651380 | [C][N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c5c(C#N)c(=O)n(C)c1=O.c16ccc7cc1.c17ccn[nH]1.N45.C46 |
CCNS(=O)(=O)c1cc(-c2csc(C)n2)ccc1OC | 1854336 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][O][C] | S5(=O)(=O)c1cc6ccc13.c16csc(C)n1.CC4.N45.O3C |
COc1ccccc1NC(=O)COc1cccc(-c2nc(C)no2)c1 | 446401 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][N] | c15ccccc17.c16cccc8c1.c18nc(C)no1.C3(=O)C4.CO5.N37.O46 |
N#CCn1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)n1 | 1014614 | [N][#C][C][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][=Branch1] | c16ccc9cc1.n18ccc7n1.c19ccccc1.C4(=O)C5.N#CC8.N47.O56 |
Cc1c(F)cccc1NC(=O)N(C)CCOCC1CC1 | 1310601 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1] | Cc1c7cccc1F.C23=O.N36C.C6C4.C18CC1.N27.O45.C58 |
Cc1ccc(O)c(S(=O)(=O)Nc2ccccc2N2CCCC2=O)c1 | 644272 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(O)c(S3(=O)=O)c1.c14ccccc15.N15CCCC1=O.N34 |
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1cccnc1 | 517005 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nn(C)c(C)c14.c15cccnc1.C4C2=O.N23C.C35 |
CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 | 53824 | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2nc15.C3(=O)C6C#N.N15CCCC1.CCCC4.O34 |
CCCNC(=O)C(C)NC(=O)Nc1c(C)cccc1C | 652947 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c17c(C)cccc1C.C2(=O)C6C.CCC5.C34=O.N25.N36.N47 |
Cn1c(SCc2ccc3c(c2)OCO3)nnc1C1CC1 | 102550 | [C][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1] | c15ccc2c(c1)OCO2.Cn1c6nnc17.C17CC1.S46.C45 |
Cc1ccc(CC(=O)NCCc2nc3c(s2)CCCC3)s1 | 943285 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | c17nc2c(s1)CCCC2.Cc1ccc6s1.C6C4=O.C5C7.N45 |
CC(=O)N(CCc1ccccc1)CC(=O)Oc1cccc(C)c1C | 1386661 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c14cccc(C)c1C.c17ccccc1.C6C2=O.CC3=O.N356.C5C7.O24 |
CC(C)n1cc(NC(=O)N2CCCC2CN2CCOCC2)cn1 | 1318807 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | n17cc6cn1.N14CCCC18.N15CCOCC1.CC7C.C34=O.N36.C58 |
CCC(C)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 | 458609 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S3(=O)=O)cc1.N13CCC(O)CC1.CCC4C |
COc1ccc(COC(=O)Nc2ccccc2F)c(OC)c1OC | 49376 | [C][O][C][=C][C][=C][Branch1][P][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c16ccc%10c7c18.c19ccccc1F.C34=O.CO6.C5%10.O35.N49.O7C.O8C |
OCc1ccncc1NCc1cccc(-c2cccnc2)c1 | 1925478 | [O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N] | c15ccncc14.c16cccc7c1.c17cccnc1.OC5.N34.C36 |
Cc1ccc(NC(=O)COc2ncnc3sccc23)c(Cl)c1 | 78162 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | c16ncnc2sccc12.Cc1ccc7c(Cl)c1.C4(=O)C5.N47.O56 |
N#Cc1ccc(C(=O)N2CCCC3CCCCC32)cc1 | 438687 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N14CCCC2CCCCC21.N#Cc1ccc5cc1.C45=O |
CNC(=O)c1ccc(Cl)cc1NC(=O)c1cc[nH]n1 | 658634 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccc(Cl)cc14.c15cc[nH]n1.C26=O.C35=O.CN2.N34 |
C#CCSc1nnc(N2CCN(c3ccccc3)CC2)s1 | 362950 | [C][#C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring1][P] | N15CCN6CC1.c17nnc5s1.c16ccccc1.C#CC4.S47 |
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc2c(c1)CCO2 | 1368390 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c18ccnc4c1.C15CCC1.O=C37.N36.C68.O45 |
O=C(NCc1ccccc1)c1cccc(Cn2cncn2)c1 | 1634412 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N] | c15cccc8c1.c17ccccc1.n16cncn1.O=C35.N34.C47.C68 |
Cc1cccc(C(=O)NCC(C)COCc2ccccc2)n1 | 1541743 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cccc7n1.c18ccccc1.C6C(C)C4.C37=O.N36.O45.C58 |
CN1CCC(NC(c2ccccc2)c2cccc(F)c2)C1=O | 1313369 | [C][N][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | CN1CCC4C1=O.c16cccc(F)c1.c15ccccc1.C356.N34 |
CC(Oc1ccccc1Cl)C(=O)Nc1cc(-c2ccncc2)n[nH]1 | 1014325 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | c15ccccc1Cl.c16cc7n[nH]1.c17ccncc1.CC4C3=O.O45.N36 |
Cc1cccc(C(=O)N(C)Cc2cscn2)c1N | 1824452 | [C][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][S][N] | Cc1cccc5c1N.c16cscn1.C35=O.N34C.C46 |
COC(=O)C1CCc2c([nH]c(=O)n2C(C)(C)CO)C1 | 1109664 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][Branch2][Ring1][C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][#C] | C14CCc2c([nH]c(=O)n25)C1.C5(C)(C)CO.C34=O.CO3 |
COc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)nn1 | 1179249 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | c15ccc8nn1.c16cccc7c1.C4(=O)C(C)C.C38=O.CO5.N36.N47 |
COCc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1 | 185352 | [C][O][C][C][=N][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c18nn2c(=O)c6cnc2s1.c17ccc(F)cc1.C47=O.CO5.C58.N46 |
Cc1nn(C)c(C)c1C(C)NC(=O)C1CCN(C(=O)C2CC2)CC1 | 909050 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | Cc1nn(C)c(C)c18.C16CCN4CC1.C58C.C36=O.C47=O.C17CC1.N35 |
COC(=O)C1(N(C)C(=O)c2cccc(F)c2F)CCCCC1 | 1731624 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][C][C][Ring2][Ring1][C] | c17cccc(F)c1F.C156CCCCC1.C36=O.N45C.C47=O.CO3 |
Cc1ccc2c(c1)C(C(=O)Cc1ccc(O)cc1)NCC2 | 1528174 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Ring1][P] | Cc1ccc2c(c1)C(C(=O)C3)NCC2.c13ccc(O)cc1 |
COc1ccc(C(=O)Nc2cccc(Cn3cccn3)c2)nn1 | 1179293 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | c15ccc7nn1.c16cccc9c1.n18cccn1.C47=O.CO5.N46.C89 |
CCC(O)Cn1ncnc1-c1cc(N2CCCCC2)ccc1Cl | 1916283 | [C][C][C][Branch1][C][O][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][Cl] | c15cc3ccc1Cl.n14ncnc15.N13CCCCC1.CCC(O)C4 |
CN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1ccccc1Cl | 1903437 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.c15cnn(C)c1.c14c[nH]nc16.CN23.C24=O.C35 |
CCNC(=O)c1ccc(CNC(=O)c2ccc(C)[nH]c2=O)cc1 | 1148475 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | c18ccc(C)[nH]c1=O.c17ccc9cc1.C37=O.C48=O.CC5.N35.C69.N46 |
COc1ccc(S(=O)(=O)N(C)C(=O)C2CC=CC2)cc1 | 1173126 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc(S5(=O)=O)cc1.C16CC=CC1.N35C.C36=O.CO4 |
CCc1ccccc1N1CC(C(=O)Nc2cccnc2)CC1=O | 330432 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=O] | c16ccccc17.N17CC5CC1=O.c14cccnc1.C35=O.CC6.N34 |
CCCOC(=O)c1cc(-c2c[nH]c3ccccc23)n[nH]1 | 1258910 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][NH1][Ring1][=C] | c17c[nH]c2ccccc12.c16cc7n[nH]1.CCC5.C46=O.O45 |
Cc1cc(N2CCC(C(=O)NC3CC3)C2=O)ccc1Cl | 454741 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][O][=O][=C][C][=C][Ring2][Ring1][C][Cl] | Cc1cc7ccc1Cl.N17CCC6C1=O.C46=O.C15CC1.N45 |
COc1c(Cl)cccc1NC(=O)CNS(C)(=O)=O | 778973 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c13c6cccc1Cl.C2(=O)C4.S5(C)(=O)=O.CO3.N26.N45 |
O=C(Nc1cccc(Cl)c1-n1cccn1)C1CCCO1 | 1226666 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | c13cccc(Cl)c15.n15cccn1.C14CCCO1.O=C24.N23 |
CCOc1ccc(F)c(C(=O)N2CCSc3ccncc32)c1F | 1356159 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][F] | N14CCSc2ccncc21.c16ccc(F)c7c1F.C47=O.CC5.O56 |
COc1cccc(N2CCN(C(=O)COc3ccc(C)cc3)CC2)c1 | 147794 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c16cccc8c1.N18CCN4CC1.c17ccc(C)cc1.C4(=O)C5.CO6.O57 |
CCc1n[nH]c(SC(C)C(=O)Nc2ccc(SC)cc2)n1 | 402405 | [C][C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c15ccc8cc1.c16n[nH]c7n1.C4(C)C3=O.CC6.S47.N35.S8C |
CC(C)c1ccc(CNc2ncccc2CO)cc1 | 1724644 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring1][S] | c15ccc6cc1.c14ncccc17.CC5C.C36.N34.C7O |
NC(=O)CC1CCN(C(=O)Nc2nc3c(s2)CCCCC3)CC1 | 1868763 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c16nc2c(s1)CCCCC2.C17CCN4CC1.NC(=O)C7.C45=O.N56 |
Cc1cc(NC(=O)CCn2c(=O)oc3ccccc32)ccn1 | 1047497 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1] | n16c(=O)oc2ccccc21.Cc1cc5ccn1.C4(=O)CC6.N45 |
Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1C | 1773205 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.n16nnnc17.C4C3=O.C15CC1.S47.N35 |
CCc1nn(C)cc1CNC(=O)NCc1ccc(-n2cccn2)cc1 | 1441148 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17nn(C)cc18.c19ccc%10cc1.n1%10cccn1.C34=O.CC7.C58.N35.N46.C69 |
CCOc1ccccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1 | 191122 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c16ccccc17.c18cc(Cl)c[nH]1.C3(=O)C5.C28=O.CC4.O46.N37.O25 |
CCC(=O)N1CCN(Cc2cnc3cc(C)ccn23)CC1 | 1439091 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][P] | c16cnc2cc(C)ccn12.N14CCN5CC1.CCC4=O.C56 |
Cc1nnc(-c2ccc(NC(=O)NCc3nc(C)c(C)s3)cc2)o1 | 1271075 | [C][C][=N][N][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c19ccc7cc1.c18nc(C)c(C)s1.Cc1nnc9o1.C45=O.N47.N56.C68 |
CN(C)C(=O)CN(C)C(=O)COc1ccc(Br)cc1F | 582661 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c15ccc(Br)cc1F.C2(=O)C6.C3(=O)C4.CN2C.N36C.O45 |
CN(C(=O)C1(C)Sc2ccccc2NC1=O)c1ccccc1 | 545113 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15(C)Sc2ccccc2NC1=O.c14ccccc1.CN34.C35=O |
COc1cc(Cl)ccc1C(=O)N1CCc2sccc2C1 | 684772 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c14cc(Cl)ccc15.C35=O.CO4 |
Cc1ccc(CN2CC(C(=O)N3CCN(C)C(=O)C3)CC2=O)cc1 | 756472 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | N14CCN(C)C(=O)C1.Cc1ccc7cc1.N16CC5CC1=O.C45=O.C67 |
Cc1ccccc1S(=O)(=O)NC(C#N)CC(C)C | 787362 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][C] | Cc1ccccc1S3(=O)=O.C2(C#N)CC(C)C.N23 |
NC(=O)CN1c2ccccc2C(=O)NC1c1cccc2cccnc12 | 442389 | [N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | N13c2ccccc2C(=O)NC14.c14cccc2cccnc12.NC(=O)C3 |
O=C1CC(COC(=O)c2c[nH]nc2-c2ccccc2Cl)CN1 | 1933242 | [O][=C][C][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring2][Ring1][Branch1] | c17ccccc1Cl.O=C1CC6CN1.c15c[nH]nc17.C35=O.C46.O34 |
COc1ccc(CCC(C)NC(=O)NC(C)C)cc1 | 684317 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc7cc1.C7CC5C.C23=O.C6(C)C.CO4.N25.N36 |
O=C(c1cc(C2CC2)nc2ccccc12)N1CC(O)C1 | 1361087 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][N][C][C][Branch1][C][O][C][Ring1][Branch1] | c14cc5nc2ccccc12.N13CC(O)C1.O=C34.C15CC1 |
Cc1cccc(C)c1NC(=O)CNC(=O)CCc1ccccc1F | 296635 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1cccc(C)c15.c16ccccc1F.C3(=O)CC6.C2(=O)C4.N25.N34 |
CC(=O)Nc1ccc(F)c(C(=O)OCCc2ccccc2)c1 | 734390 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16ccc(F)c7c1.c18ccccc1.CC4=O.C37=O.C5C8.N46.O35 |
Cc1noc(CCC(=O)N(C)Cc2ccc(C)s2)n1 | 1110753 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1noc5n1.c16ccc(C)s1.C5CC3=O.N34C.C46 |
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