SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCCOC(=O)c1cnc(C2CCCO2)s1)c1ccccc1 | 1370599 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cnc9s1.c18ccccc1.C19CCCO1.O=C48.C6C5.C37=O.N46.O35 |
CCc1onc(C)c1NC(=O)NCCNc1ccc2ccccc2n1 | 1327921 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c17ccc2ccccc2n1.c19onc(C)c18.C34=O.C5C6.CC9.N38.N45.N67 |
CCCC(=O)NCC1CCCN(C(=O)Cc2ccc(F)cc2)C1 | 938786 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | C16CCCN4C1.c17ccc(F)cc1.CCCC3=O.C4(=O)C7.N35.C56 |
CCNC(=O)NC1(C(=O)Nc2ccc3nc(C)oc3c2)CCCC1 | 1578543 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][C] | c19ccc2nc(C)oc2c1.C18%10CCCC1.C45=O.C6%10=O.CC7.N47.N58.N69 |
Cc1cccc(CNC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 | 605243 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1cccc9c1.N15CCN6CC1.c18ccco1.C45=O.C68=O.C79.N47 |
Cc1cc(C)cc(NC(=O)Cn2nc(C)cc2C)c1 | 290845 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1cc4cc(C)c1.n15nc(C)cc1C.C3(=O)C5.N34 |
CC(C)CCC(C)NC(=O)NC(C)C(=O)N1CCCCC1 | 1713375 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | CC(C)CCC5C.N14CCCCC1.C6(C)C4=O.C23=O.N25.N36 |
COC(=O)Cc1nc(NC(=O)c2ccccc2)sc1C | 1585459 | [C][O][C][=Branch1][C][=O][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C] | c17nc5sc1C.c16ccccc1.C3(=O)C7.C46=O.CO3.N45 |
CCc1ccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 | 1876204 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n15cc7ccc1=O.c16ccc4cc1.C3(=O)C5.C7(F)(F)F.CC6.O34 |
COc1cccc(C(=O)Nc2cccc(N3CCOC3=O)c2C)c1F | 1386459 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][F] | c15cccc7c1F.c16cccc8c1C.N18CCOC1=O.C47=O.CO5.N46 |
O=C(CSc1cccs1)Nc1ccc(F)cc1 | 518082 | [O][=C][Branch1][#Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15cccs1.O=C2C3.S35.N24 |
COCCNC(=O)c1nc(-c2ccccc2F)sc1C | 215318 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=Ring1][N][C] | c16nc7sc1C.c17ccccc1F.C4C5.C36=O.CO4.N35 |
CS(=O)(=O)Nc1ccc2c(c1)nc1n2CCOC1 | 130473 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c14ccc2c(c1)nc1n2CCOC1.CS3(=O)=O.N34 |
COc1ccc(CC(=O)OCC(=O)N2CCCC(C(N)=O)C2)cc1 | 166637 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.N14CCCC7C1.C8C3=O.C5C4=O.C7(N)=O.CO6.O35 |
Cc1noc(C)c1CN1CCOC2CN(C(=O)c3ccncc3)CC21 | 1491809 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][Ring1][P] | N15CCOC2CN4CC21.Cc1noc(C)c17.c16ccncc1.C46=O.C57 |
Cn1c(SC2CCOC2=O)nnc1-c1ccc(C(C)(C)C)cc1 | 74712 | [C][N][C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cn1c4nnc16.c16ccc3cc1.C15CCOC1=O.C3(C)(C)C.S45 |
COc1cccc(C(=O)NC(C)c2ccc(-n3ccnn3)cc2)c1F | 1387017 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch1][F] | c15cccc7c1F.c18ccc9cc1.n19ccnn1.C47=O.C68C.CO5.N46 |
COc1ccc(-c2noc(N3CCC(C(N)=O)CC3)n2)cc1OC | 1776768 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.N16CCC7CC1.c18noc6n1.C7(N)=O.CO4.O5C |
CCn1nc(C(C)C)cc1C(=O)OC1CCCC(OC)C1 | 1880068 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2] | n16nc7cc15.C13CCCC4C1.C7(C)C.C25=O.CC6.O23.O4C |
CCc1cccc(CC)c1NC(=O)COc1ccc(C#N)cc1OC | 92054 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C] | c14ccc(C#N)cc15.c17cccc8c16.C2(=O)C3.CC7.C8C.N26.O34.O5C |
Cc1cc(NC(=O)c2nnc3ccc(Cl)cc3n2)no1 | 1653051 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=N][O][Ring2][Ring1][Ring1] | c16nnc2ccc(Cl)cc2n1.Cc1cc5no1.C46=O.N45 |
Cc1ccc(C)c(OCC(=O)Nc2ccc(NC(C)(C)CO)nc2)c1 | 1621270 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][O][N][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c5c1.c18ccc7nc1.C6(C)(C)CO.C4C3=O.O45.N38.N67 |
NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 | 1613482 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P] | S3(=O)(=O)c1cccc(F)c1.c15ccc4cc1.NC(=O)C5.N34 |
C=CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1 | 764162 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18ccc6cc1.C17CC(=O)N9C1.C=CC5.C38=O.C47=O.C9(C)C.N35.N46 |
Cc1nc(CC(=O)N2CCCC(Nc3cccc(F)c3)C2)cs1 | 237849 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C][=C][S][Ring2][Ring1][=Branch1] | N14CCCC6C1.c15cccc(F)c1.Cc1nc7cs1.C7C4=O.N56 |
Cc1cccc(CC(C)n2cnc3cc(Cl)ccc3c2=O)n1 | 431107 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | n14cnc2cc(Cl)ccc2c1=O.Cc1cccc5n1.C5C4C |
Cc1ccc(-c2ccc(CN3CCOC(c4cnn(C)c4)C3)o2)cc1 | 1446710 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][O][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.N15CCOC7C1.c18ccc6o1.c17cnn(C)c1.C56 |
CCCn1nc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)ccc1=O | 417951 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | n17nc6ccc1=O.c15ccc8cc1.c18cc[nH]n1.CCC7.C46=O.N45 |
CC(C)(C)C(C#N)NC(=O)c1ccc(Cn2ccnc2)cc1 | 1282777 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | CC(C)(C)C4C#N.c15ccc7cc1.n16ccnc1.C35=O.N34.C67 |
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(C)(C)C)cc12 | 177325 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][=Branch1][C][=O][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][=Branch1][=Ring1][S] | c14ccc5c2[nH]c(=O)c7cc12.C3(=O)C(C)(C)C.C7C6.CO4.O5C.N36 |
Cc1cc2c(N)cccc2c(C(=O)Nc2nnc(C)s2)n1 | 1531152 | [C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc2c(N)cccc2c5n1.c14nnc(C)s1.C35=O.N34 |
N#Cc1ccc(C(=O)Nc2nnc3n2CCCC3)nc1 | 1486517 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | c15nnc2n1CCCC2.N#Cc1ccc6nc1.C46=O.N45 |
Cc1ccc(C)c(NC(=O)c2cc(Cl)ccc2-n2cnnn2)c1 | 818506 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c4c1.c15cc(Cl)ccc16.n16cnnn1.C35=O.N34 |
O=C(CCc1cc(Cl)cs1)Nc1cccc(-c2nc[nH]n2)c1 | 1115514 | [O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] | c14cccc6c1.c15cc(Cl)cs1.O=C3CC5.c16nc[nH]n1.N34 |
Cc1ccc(-n2ncc(C(=O)NCCO)c2C(F)(F)F)cc1 | 1539368 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.n17ncc5c16.C6(F)(F)F.C35=O.C4CO.N34 |
Cn1cccc1CN(C(=O)c1ccccc1Cl)C1CC1 | 20508 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][Ring1] | c15ccccc1Cl.Cn1cccc16.N234.C25=O.C14CC1.C36 |
CC(=O)N(Cc1ccc(NC(=O)NCC(F)(F)F)cc1)C1CC1 | 1709692 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][C][C][C][Ring1][Ring1] | c19ccc7cc1.C6C(F)(F)F.CC2=O.N258.C34=O.C18CC1.C59.N37.N46 |
CC(O)CNC(=O)Cc1ccc(OC(F)F)cc1 | 458499 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.CC(O)C4.C2(=O)C5.O3C(F)F.N24 |
COCCCC1(CO)CCCN(c2cccc(C(F)(F)F)n2)C1 | 1419126 | [C][O][C][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][Ring2][Ring1][C] | C167CCCN4C1.c14cccc5n1.C3CC6.C5(F)(F)F.CO3.C7O |
Cc1cc(C)c(CNC(=O)NC2CCCc3ccccc32)c(=O)[nH]1 | 1872875 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | N5C1CCCc2ccccc21.Cc1cc(C)c7c(=O)[nH]1.C45=O.C67.N46 |
Cc1ccnc2nc(C(=O)NC(C)c3ccc(F)cc3F)nn12 | 270168 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1ccnc2nc6nn12.c17ccc(F)cc1F.C46=O.C57C.N45 |
O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccncc2)n1 | 45853 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O] | c14ccc(Cl)cc1.c15csc6n1.c16ccncc1.O=C35.N34 |
O=C(NCCn1cccn1)C1COC(=O)N1Cc1cccc(O)c1 | 1518761 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C14COC(=O)N16.c17cccc(O)c1.n15cccn1.O=C24.C3C5.N23.C67 |
COc1ccc(-c2n[nH]cc2-c2nc3c([nH]2)CCCNC3=O)cc1 | 1473951 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][N][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c16nc2c([nH]1)CCCNC2=O.c14ccc5cc1.c15n[nH]cc16.CO4 |
COc1ccc2c(ccn2CC(=O)OCC(F)(F)F)c1 | 1112587 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C] | c15ccc2c(ccn26)c1.C4C(F)(F)F.C6C3=O.CO5.O34 |
CC(C)OCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2 | 1930007 | [C][C][Branch1][C][C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N] | c17nn6c2c1CN5CC2.c18ccco1.CC3C.C19CC1.O34.C47.C69.C58 |
COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C)nc1C | 753566 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C] | c15ccc2c(c1)CCN24.c16ccc(C)nc1C.C35=O.C46=O.CO3 |
CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 | 1795121 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c(C#Cc2ccccn2)c1.n16cccn1.C35=O.CC4.N34 |
COc1cc(OC)cc(C(=O)NC2CNC(C(=O)N3CC=CC3)C2)c1 | 917186 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c16cc7cc%10c1.C18CNC9C1.N15CC=CC1.C4%10=O.C59=O.CO6.O7C.N48 |
CC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1 | 11753 | [C][C][Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=6(N2)C3=O.c15ccccc1.c17ccccc1.CC=6C.C25=O.N34.C47 |
CCC(CO)NC(=O)c1cc(=O)c2cc(C)cc(N)c2o1 | 1132574 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][O][Ring1][=N] | c15cc(=O)c2cc(C)cc(N)c2o1.CCC4CO.C35=O.N34 |
O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCO2 | 136082 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1cc(F)ccc1F.N13CCC2(CC1)OCCO2 |
N#CC1CCN(C(=O)NCc2cccc(OCC(F)(F)F)c2)CC1 | 796135 | [N][#C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | N#CC1CCN3CC1.c18cccc6c1.C5C(F)(F)F.C34=O.N47.C78.O56 |
COc1ccc(CNc2cnn(-c3ccccc3F)c2)cc1OC | 1437519 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c19ccccc1F.c17cnn9c1.CO4.C68.N67.O5C |
COCCN1CC(C(=O)Nc2cc(C)ccc2C)CC1=O | 607291 | [C][O][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c15cc(C)ccc1C.N17CC6CC1=O.C4C7.C36=O.CO4.N35 |
CCC(=O)N1Cc2nn(-c3ccc(C)c(C)c3)c(-n3cccc3)c2C1 | 775964 | [C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] | N14Cc2nn6c5c2C1.c16ccc(C)c(C)c1.n15cccc1.CCC4=O |
Cc1nc(-c2ccccc2)n(CC(=O)Nc2cc(F)ccc2F)n1 | 1684210 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][=Ring2][Ring1][#Branch1] | c14cc(F)ccc1F.Cc1nc6n5n1.c16ccccc1.C5C3=O.N34 |
O=C(NCc1nnc2n1CCC2)c1cccnc1SC(F)F | 441055 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][F][F] | c16nnc2n1CCC2.c15cccnc17.S7C(F)F.O=C35.N34.C46 |
CC(C)NC(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1C | 1519693 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][=C][N][Ring1][P][C] | c16cc8cn1C.c18cnc7nc1.c17cccnc1.CC5C.C46=O.N45 |
CC(O)C1CCN(C(=O)c2ccc(F)c(Br)c2)CC1 | 1106652 | [C][C][Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring1][S] | c14ccc(F)c(Br)c1.C15CCN3CC1.CC5O.C34=O |
CCCCS(=O)(=O)N(CCO)c1ccccc1N | 481984 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | CCCCS3(=O)=O.c14ccccc1N.N234.C2CO |
Cc1cnn(C(C)c2nc(CC3CC3)nn2C(C)(C)C)c1 | 1506845 | [C][C][C][=N][N][Branch2][Ring1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring2] | c16nc7nn15.Cc1cnn4c1.C5(C)(C)C.C46C.C18CC1.C78 |
CCOc1cccc(NC(=O)c2cccc(OC)c2F)n1 | 1394844 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][C] | c18cccc6c1F.c15cccc7n1.C38=O.CC4.O45.N37.O6C |
CCn1cc(C(=O)Oc2ccc(NC(C)=O)cc2)cn1 | 1067887 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c15ccc6cc1.n18cc7cn1.C37=O.C4(C)=O.CC8.O35.N46 |
COC1CCC2C1OCCN2Cc1cccs1 | 1489534 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | C13CCC2C1OCCN24.c15cccs1.CO3.C45 |
Cc1ccccc1C1CC1C(=O)NCCc1nncn1C(C)C | 1137396 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | Cc1ccccc17.c16nncn15.C17CC14.C24=O.C3C6.C5(C)C.N23 |
CN(C)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 | 38969 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc8n15.c16ccccc1.c18ccco1.C3(=O)C4.CN3C.S47.C56 |
CCOC1C2CCC1N(S(=O)(=O)c1c(C)nn(C)c1C)CCO2 | 1490391 | [C][C][O][C][C][C][C][C][Ring1][Branch1][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][O][Ring2][Ring1][Ring1] | S5(=O)(=O)c1c(C)nn(C)c1C.C14C2CCC1N5CCO2.CC3.O34 |
O=C(NCc1cscn1)NC1CCSc2ccc(Cl)cc21 | 1839854 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2ccc(Cl)cc21.c16cscn1.O=C34.N35.C56 |
Cc1cc(C)nc(-n2nc(C)c(CC(N)=O)c2C)n1 | 607408 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][N][=C][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | Cc1cc(C)nc4n1.n14nc(C)c3c1C.C3C(N)=O |
CN(C)C(=O)C1CCCN1C(=O)c1ccc(N2CCCCCC2)nc1 | 1093053 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] | c17ccc5nc1.N15CCCCCC1.C16CCCN14.CN3C.C36=O.C47=O |
COc1cc(Cl)ccc1CNC(=O)NCc1ncn(C)n1 | 1448123 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c14cc(Cl)ccc18.c17ncn(C)n1.C23=O.CO4.C58.N25.N36.C67 |
CCOC1CN(C)CC1Nc1nc2c(s1)c(C)nn2C | 1508493 | [C][C][O][C][C][N][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c15nc2c(s1)c(C)nn2C.C14CN(C)CC16.CC3.O34.N56 |
Cc1nnsc1C(=O)Nc1nnc(Cc2ccc(F)cc2)o1 | 509646 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N] | c17ccc(F)cc1.Cc1nnsc15.c14nnc6o1.C35=O.N34.C67 |
O=C(Cn1cnc(C2CCC2)cc1=O)Nc1ccc(F)cc1 | 1733835 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15cnc6cc1=O.c14ccc(F)cc1.O=C3C5.C16CCC1.N34 |
COc1ccc(C(=O)CNC(=O)CC(C)C)cc1C(C)C | 710705 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][S][C][Branch1][C][C][C] | c13ccc5cc16.C2(=O)CC(C)C.C5(=O)C4.C6(C)C.CO3.N24 |
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc[nH]n1 | 640465 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccc(F)c(F)c1F.c17cc[nH]n1.C5C2=O.CCC4.N345.C37=O.N26 |
Cc1cc(CN2CCOCC2C2CC2)c2ccccc2n1 | 1374263 | [C][C][=C][C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc4c2ccccc2n1.N13CCOCC15.C15CC1.C34 |
COc1ccc(OC)c(NC(=O)COC(=O)C=C(C)C)c1 | 79214 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c15ccc6c7c1.C3(=O)C4.C2(=O)C=8.C=8(C)C.CO5.O6C.N37.O24 |
COc1ccc(C)cc1NC(=O)NCc1cccc(C(N)=O)c1 | 1102446 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c14ccc(C)cc16.c18cccc7c1.C23=O.C7(N)=O.CO4.N26.N35.C58 |
CCCNC(=O)c1c(F)cc(Br)cc1F | 1279209 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c14c(F)cc(Br)cc1F.CCC3.C24=O.N23 |
Cc1cc(C(=O)NCC(=O)NCCc2nc3ccccc3[nH]2)c(C)o1 | 756290 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | c19nc2ccccc2[nH]1.Cc1cc8c(C)o1.C6C5=O.C48=O.C7C9.N46.N57 |
Cc1cccc(C(C)C)c1NC(=O)NCc1ccc(F)cc1 | 518855 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cccc6c15.c17ccc(F)cc1.C6(C)C.C23=O.N25.N34.C47 |
CC(C)CCn1c(CCCC(=O)N2CCCC2)nc2cccnc21 | 346137 | [C][C][Branch1][C][C][C][C][N][C][Branch1][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n14c5nc2cccnc21.C5CCC3=O.CC(C)CC4.N13CCCC1 |
CCOCCCn1c(C2CC2)nc2cccc(Cl)c21 | 1642868 | [C][C][O][C][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][=N] | n15c6nc2cccc(Cl)c21.C4CC5.C16CC1.CC3.O34 |
Cc1cccc(CNS(=O)(=O)c2c(C)nn(C)c2C)n1 | 661618 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1c(C)nn(C)c1C.Cc1cccc5n1.C35.N34 |
CC(C)Oc1ccc(C#N)cc1NCc1cc(=O)n2ccccc2n1 | 852628 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c17cc(=O)n2ccccc2n1.c14ccc(C#N)cc16.CC3C.O34.N56.C57 |
COc1cccc(-c2cnnc(NCCNC(C)=O)n2)c1 | 273132 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][=N][C][Branch1][#Branch2][N][C][C][N][C][Branch1][C][C][=O][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | c14cccc8c1.c18cnnc7n1.C5C6.C3(C)=O.CO4.N57.N36 |
COC(=O)C1CN(CCn2c(=O)oc3cccnc32)CCO1 | 1328939 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | n17c(=O)oc2cccnc21.C16CN5CCO1.C46=O.C5C7.CO4 |
O=C(Cc1cn2ccsc2n1)Nc1ccccc1-n1ccnc1 | 1141178 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c15cn2ccsc2n1.c14ccccc16.n16ccnc1.O=C3C5.N34 |
COC(=O)CNC(=O)Cc1ccc(NC(=O)NC2CCCC2)cc1 | 642947 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c1%10ccc8cc1.C19CCCC1.C3(=O)C7.C4(=O)C%10.C56=O.CO3.N47.N58.N69 |
CC(C)NC(=O)CN1CCN(C(=O)c2ncoc2C(C)C)CC1 | 1478860 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][S] | N16CCN4CC1.c17ncoc18.C3(=O)C6.CC5C.C47=O.C8(C)C.N35 |
Cc1n[nH]cc1NC(=O)CCc1nc2ccccc2[nH]1 | 695372 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.Cc1n[nH]cc14.C3(=O)CC5.N34 |
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc[nH]c1=O | 1373021 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ccc4nc1.c17ccc[nH]c1=O.c15cccnc1.O=C37.N36.O45 |
COc1ccc(CNC(=O)N2CCCC(C)C2)c(OC)c1OC | 1233744 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9c6c17.N14CCCC(C)C1.C34=O.CO5.C89.N38.O6C.O7C |
Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)N1CCCC1 | 1458457 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nn5cc14.c16cccc(Cl)c1.N13CCCC1.C34=O.C56 |
CCC(CO)NC(=O)Nc1cc(F)c(OC)cc1OC | 1730058 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C] | c17cc(F)c4cc15.CCC6CO.C23=O.N26.N37.O4C.O5C |
CCOC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cn1 | 1401374 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=C] | c18ccc7cn1.C2(=O)C8.C6(C)(C)C.C34=O.CC5.O25.N47.O36 |
CN(C)C(=O)c1ccc(CN2CCOC3(CCc4ccccc43)C2)[nH]1 | 1446091 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][O][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][NH1][Ring2][Ring1][Ring2] | N16CCOC2(CCc3ccccc32)C1.c17ccc8[nH]1.CN5C.C57=O.C68 |
CC(NC(=O)Cn1c(-c2ccccc2)noc1=O)c1ccco1 | 1275450 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][C][=C][C][=C][O][Ring1][Branch1] | n15c7noc1=O.c17ccccc1.c16ccco1.C3(=O)C5.CC46.N34 |
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