SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Cn1cncn1)Nc1cc(C(F)(F)F)ccc1-n1cccc1 | 946759 | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=C][C][=C][Ring1][Branch1] | c13cc5ccc16.n14cncn1.n16cccc1.O=C2C4.C5(F)(F)F.N23 |
CC(C)(C)NC(=O)Nc1ccccc1Cc1nc(C2CC2)no1 | 1524301 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c16ccccc18.c17nc9no1.CC5(C)C.C34=O.C19CC1.N35.N46.C78 |
CC(C)c1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N | 85335 | [C][C][Branch1][C][C][C][C][=C][Branch1][Branch2][N][C][C][O][C][C][O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][Ring2][C][#N] | c18cc7n2c(nc3ccccc32)c1C#N.CC8C.C6C4.C5CO.N67.O45 |
Cc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(N(C)C)nc1 | 355559 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] | Cc1ccc(S(N)(=O)=O)cc15.c14ccc3nc1.C25=O.N3(C)C.N24 |
CNc1c(F)cc(C(=O)N(C)CCC(C)C)cc1F | 850002 | [C][N][C][=C][Branch1][C][F][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][S][F] | c14c(F)cc5cc1F.C3CC(C)C.C25=O.N23C.CN4 |
Cn1cc(-c2ncc(C(=O)N3CCC4(CCCCC4)CC3)s2)cn1 | 1909792 | [C][N][C][=C][Branch2][Ring1][P][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][S][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1] | N15CCC2(CCCCC2)CC1.Cn1cc7cn1.c17ncc6s1.C56=O |
Cc1cc(C)c(S(=O)(=O)N(CCO)CC(C)O)c(C)c1 | 557908 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c(S4(=O)=O)c(C)c1.C3C(C)O.N234.C2CO |
CC(C)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1 | 1770952 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C4S(=O)(=O)c1ccccc1.CC(C)C2=O.c14cccs1.N23 |
N#Cc1ccccc1NC(=O)CCOC1CCCC1 | 316756 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][Ring1][Branch1] | N#Cc1ccccc15.C2(=O)CC3.C14CCCC1.N25.O34 |
CC1CCC(Oc2cc(CNC(=O)NC(C)CO)ccn2)CC1 | 1049205 | [C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][=C][C][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | CC1CCC6CC1.c15cc9ccn1.C8(C)CO.C34=O.O56.C79.N37.N48 |
O=C(NCCCCCc1nc2ccccc2[nH]1)c1ccncc1 | 1501991 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16nc2ccccc2[nH]1.C4CCCC6.c15ccncc1.O=C35.N34 |
COc1ccc(NC(=O)CCN2CCOCC2)c(N)c1 | 1623765 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring2][Ring1][C] | c14ccc6c(N)c1.N15CCOCC1.C3(=O)CC5.CO4.N36 |
CN(Cc1ccc(F)cc1)C(=O)CSc1nnnn1C | 1894739 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c15ccc(F)cc1.c16nnnn1C.C2(=O)C4.CN23.C35.S46 |
Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn12 | 265115 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | c16ccc2c(c1)OC(F)(F)O2.Cc1ccnc2nc7nn12.C57=O.N56 |
O=C(OC1CCCC1)c1cccc(S(=O)(=O)NCC2CC2)c1 | 1583871 | [O][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c17cccc(S6(=O)=O)c1.C14CCCC1.O=C37.C18CC1.O34.N56.C58 |
Cc1ccc(CNC(=O)c2cc(Cl)ccc2F)cn1 | 632966 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][C] | c15cc(Cl)ccc1F.Cc1ccc6cn1.C35=O.C46.N34 |
CCc1nc2n(n1)CCCC2NC(=O)c1cc(Cl)c[nH]1 | 1304384 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c15nc2n(n1)CCCC2N3.c14cc(Cl)c[nH]1.C34=O.CC5 |
COCc1noc(CNc2cc(-c3ccccc3)nc3ccnn23)n1 | 1006205 | [C][O][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | c16cc9nc2ccnn12.c17noc8n1.c19ccccc1.CO4.C47.C58.N56 |
Cc1cc(C)n(C(C)C(=O)N(CCC#N)c2ccccc2)n1 | 1216229 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n6n1.c15ccccc1.C6(C)C3=O.C4CC#N.N345 |
Cc1cc(-c2cn3cc(CO)ccc3n2)ccc1F | 1071472 | [C][C][=C][C][Branch2][Ring1][C][C][=C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][Ring1][Branch2][=N][Ring1][O][=C][C][=C][Ring1][P][F] | c15cn2cc4ccc2n1.Cc1cc5ccc1F.C4O |
CCOc1cc(C#N)ccc1OCC(=O)c1c(C)[nH]c2ccccc12 | 131667 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17c(C)[nH]c2ccccc12.c15cc(C#N)ccc16.C4C7=O.CC3.O35.O46 |
Cc1ccccc1C1CCN(C(=O)Cc2c(C)nn(C)c2C)C1 | 950584 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring1][S] | c14c(C)nn(C)c1C.Cc1ccccc15.C15CCN3C1.C3(=O)C4 |
Cc1cccc(C(=O)NC(C(=O)N2CCOCC2C)C(C)C)c1 | 1110060 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.C5(C4=O)C(C)C.N14CCOCC1C.C36=O.N35 |
CCOC(=O)N1CCCC(C(=O)OCCc2scnc2C)C1 | 1702595 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][P] | N15CCCC8C1.c19scnc1C.C35=O.C48=O.C7C9.CC6.O36.O47 |
Cc1cccc(NC(=O)c2cccn(Cc3ccccc3)c2=O)n1 | 89163 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=N][Ring2][Ring1][#Branch1] | c16cccn7c1=O.Cc1cccc5n1.c18ccccc1.C46=O.N45.C78 |
Cc1occc1COC(=O)c1ccc(-n2ccnn2)cc1 | 1369332 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.Cc1occc16.n17ccnn1.C35=O.C46.O34 |
CCC(=O)NC(C)c1ccccc1NS(C)(=O)=O | 582797 | [C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc15.CCC2=O.S4(C)(=O)=O.C36C.N23.N45 |
CC(C)CC(=O)NCCNc1nc2ccccc2s1 | 412080 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.CC(C)CC3=O.C4C5.N34.N56 |
Cc1occc1C(=O)NC(C)c1ccc2c(c1)OCO2 | 1765289 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1occc15.C35=O.C46C.N34 |
COC(=O)c1cc(Cl)ccc1NC(=O)C1CC=CC1 | 1713966 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | c16cc(Cl)ccc14.C15CC=CC1.C26=O.C35=O.CO2.N34 |
CC(C)(C)OC(=O)N1CCC(O)(c2ccc(F)c(F)c2)CC1 | 1719820 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C] | N14CCC6(O)CC1.c16ccc(F)c(F)c1.CC5(C)C.C34=O.O35 |
COc1cc(C(=O)N(C)CCO)cc(N)c1OC | 807317 | [C][O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=C][C][Branch1][C][N][=C][Ring1][=C][O][C] | c13cc6cc(N)c14.C26=O.N25C.C5CO.CO3.O4C |
Cc1cc(=O)c(O)c(CN2CCN(S(=O)(=O)N(C)C)CC2)n1C | 1227789 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][N][Ring2][Ring1][Branch1][C] | N13CCN(S(=O)(=O)N(C)C)CC1.Cc1cc(=O)c(O)c4n1C.C34 |
CCOc1c(OC)cc(CNC(=O)c2cccs2)cc1OC | 857783 | [C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][O][C] | c15c6cc%10cc17.c19cccs1.C39=O.CC4.O45.O6C.C8%10.N38.O7C |
Cc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1 | 1798155 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | n15c6nc2ccccc21.Cc1ccc7cc1.N14CCOCC1.C57.C46 |
O=C(CCCc1ccc(Cl)cc1)N1CCN(CCO)CC1 | 1879562 | [O][=C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccc(Cl)cc1.N12CCN3CC1.O=C2CCC4.C3CO |
CC(=O)N1CCCc2cc(NC(=O)c3scnc3C3CC3)ccc21 | 1351384 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N14CCCc2cc6ccc21.c17scnc18.CC4=O.C57=O.C18CC1.N56 |
CCCC(C)CC(=O)N1CCC(Nc2cccnn2)CC1 | 1689716 | [C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | CCCC(C)CC3=O.N13CCC5CC1.c14cccnn1.N45 |
CN(C)C(=O)c1cc(NC(=O)CC(C)(C)C)c(=O)n(C)c1 | 505264 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][S] | c15cc4c(=O)n(C)c1.C3(=O)CC(C)(C)C.CN2C.C25=O.N34 |
O=C(NCCc1c(F)cccc1Cl)c1ccc2nncn2c1 | 1909924 | [O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2nncn2c1.c16c(F)cccc1Cl.O=C35.C4C6.N34 |
Cc1cccc(-c2ncc(C(=O)Nc3ccncc3)c(N)n2)c1 | 1140298 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17ncc6c(N)n1.Cc1cccc7c1.c15ccncc1.C46=O.N45 |
Cc1nc2ccc(C(=O)N3CCOC(C)C3)cc2nc1C | 1633439 | [C][C][=N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][=C][Ring2][Ring1][Ring1][C] | Cc1nc2ccc5cc2nc1C.N14CCOC(C)C1.C45=O |
CCCNc1cc(C(=O)Nc2cnn(C)c2)ccn1 | 722685 | [C][C][C][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=N][Ring1][#C] | c15cc7ccn1.c16cnn(C)c1.CCC4.C37=O.N45.N36 |
CC(=O)NCCC(=O)N1CCC2C(CCC(=O)N2CCCO)C1 | 1034626 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][O][C][Ring1][#C] | N14CCC2C(CCC(=O)N26)C1.C5CC4=O.C6CCO.CC3=O.N35 |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nccs1 | 1778667 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1nn6c(C)c15.c16ccccc1.c14nccs1.C5C3=O.N34 |
CCOc1cc(F)ccc1NCC(=O)NCc1cccs1 | 765218 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c14cc(F)ccc17.c18cccs1.C5C2=O.CC3.O34.N57.N26.C68 |
Cc1cc(CC(=O)N2CCC(OCc3ccccc3C)CC2)n[nH]1 | 1417645 | [C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=N][NH1][Ring2][Ring1][#Branch1] | N14CCC6CC1.c18ccccc1C.Cc1cc7n[nH]1.C7C4=O.O56.C58 |
N#CC(C(=O)c1ccc(-n2cccn2)cc1)c1ccccn1 | 1822416 | [N][#C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc5cc1.N#CC4C3=O.c14ccccn1.n15cccn1 |
COc1ccc(OC(C)C(=O)OC(C)c2ccccn2)cc1 | 1050154 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18ccccn1.C4(C)C3=O.C58C.CO6.O47.O35 |
O=S(=O)(Cc1cc(Cl)ccc1F)N1CCN(CCO)CC1 | 1463099 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14cc(Cl)ccc1F.N13CCN2CC1.O=S3(=O)C4.C2CO |
Cc1csc(CCCNC(=O)Cc2ccc[nH]2)n1 | 1376185 | [C][C][=C][S][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=N][Ring1][P] | Cc1csc5n1.c16ccc[nH]1.C5CC4.C3(=O)C6.N34 |
CC(=O)c1c(C)cc(C)c(CN2CCN(C(C)=O)CC2)c1C | 1804517 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | c15c(C)cc(C)c6c1C.N14CCN3CC1.CC5=O.C3(C)=O.C46 |
O=C(NCCc1nnc2n1CCCC2)Nc1cccc2cnccc12 | 1488276 | [O][=C][Branch1][P][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cnccc12.c17nnc2n1CCCC2.O=C34.C5C7.N35.N46 |
CSc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)cn1 | 1857487 | [C][S][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][=N][Ring2][Ring1][=Branch1] | c16cc7ccc1C.c1%10ccc9cn1.C49=O.C58=O.C18CC1.CS%10.N46.N57 |
CCC(C)Sc1nnc(-c2ccco2)n1CCC(N)=O | 1172152 | [C][C][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Branch1][C][N][=O] | c15nnc6n14.c16ccco1.C4CC(N)=O.CCC3C.S35 |
CCCNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O | 95610 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16c(C)cccc1C.C2(=O)C4.S5(C)(=O)=O.CCC3.N456.N23 |
O=C(C1CCN(c2cnccn2)CC1)N1CCc2ccccc21 | 452541 | [O][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.C15CCN4CC1.c14cnccn1.O=C35 |
CCN(CC(=O)OC)C(=O)c1c(C)nn(C)c1C | 571816 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.C5C2=O.N345.C36=O.CC4.O2C |
CC(C)(C)OC(=O)N1CCC(N2Cc3ccccc3NC2=O)C1 | 1226411 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][Ring1][S] | N17Cc2ccccc2NC1=O.N15CCC7C1.CC6(C)C.C45=O.O46 |
CCOCC(O)CN1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1 | 958001 | [C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring1][P] | N16CCN3CC1.c17cnn8c1.C5C(O)C6.C8(C)(C)C.C37=O.CC4.O45 |
Cc1nn(C)c(C)c1S(=O)(=O)NCCc1nnc2ccccn12 | 1534215 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | Cc1nn(C)c(C)c1S4(=O)=O.c15nnc2ccccn12.C3C5.N34 |
CC(C)OCCOCC(=O)Nc1ccc(Cl)c(N)c1 | 304649 | [C][C][Branch1][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c17ccc(Cl)c(N)c1.C6C2=O.CC3C.C4C5.O34.O56.N27 |
O=C1C(=O)N(Cc2ccc(F)cc2Br)c2ccccc21 | 1620243 | [O][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=C1C(=O)N(C3)c2ccccc21.c13ccc(F)cc1Br |
O=C(CCOc1ccc(Br)cc1)N1CCC(O)CC1 | 460583 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c14ccc(Br)cc1.N12CCC(O)CC1.O=C2CC3.O34 |
COc1ccc(F)cc1NC(=O)c1cc(C)n(-c2cc(C)on2)c1C | 1431323 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=Ring1][N][C] | c14ccc(F)cc15.c16cc(C)n7c1C.c17cc(C)on1.C36=O.CO4.N35 |
CC(=O)NC(C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C)C(C)C | 1361427 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][Branch1][C][C][C] | c16ccc2c(c1)nc7n2C.C5(C4=O)C(C)C.CC3=O.C17CC1.N35.N46 |
C#CCC(OC(=O)CCc1cccc(F)c1)c1ccccn1 | 1049846 | [C][#C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cccc(F)c1.c14ccccn1.C#CCC34.C2(=O)CC5.O23 |
CCSc1cc(C(=O)NCCc2nc3ccccc3s2)ccn1 | 735433 | [C][C][S][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c18nc2ccccc2s1.c19cc7ccn1.C47=O.C5C8.CC6.S69.N45 |
O=C(COC(=O)c1cccc(F)c1)Nc1c(F)cccc1F | 157173 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c16cccc(F)c1.O=C3C4.C26=O.O24.N35 |
CC(C)c1nc(CN(C)C(=O)c2ccno2)cs1 | 918396 | [C][C][Branch1][C][C][C][=N][C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=C][S][Ring1][#C] | c16nc7cs1.c15ccno1.CC6C.N34C.C35=O.C47 |
CC1=C(C(=O)Nc2ccccc2)Oc2ccccc2N1 | 1903 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | CC1=C(C3=O)Oc2ccccc2N1.c14ccccc1.N34 |
CC(C)(C)OC(=O)N1CCCCC1COc1nc2ncccc2[nH]1 | 1449803 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ncccc2[nH]1.N14CCCCC18.CC5(C)C.C34=O.O35.C68.O67 |
CSc1nc(C(=O)N(C)C(C)C)c2ccccn12 | 1088960 | [C][S][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1] | c16nc5c2ccccn12.C35=O.N34C.C4(C)C.CS6 |
CN(CCc1nccs1)C(=O)c1cccc(OCC(F)F)n1 | 1357624 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c16cccc4n1.c17nccs1.C3C(F)F.CN25.C5C7.C26=O.O34 |
O=C(NCC1CC1)C1CCCN(C(=O)CCCc2ccccc2)C1 | 673178 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | C16CCCN4C1.C4(=O)CCC8.c18ccccc1.O=C36.C17CC1.N35.C57 |
CC1(O)CCC(NC(=O)CNc2ccc(C#N)cc2)CC1 | 1704222 | [C][C][Branch1][C][O][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | CC1(O)CCC6CC1.c15ccc(C#N)cc1.C3(=O)C4.N36.N45 |
Cc1cc(NC(=O)C(C)OC(=O)c2c(C)cc(=O)oc2C)on1 | 210843 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][O][N][=Ring2][Ring1][=Branch1] | c17c(C)cc(=O)oc1C.Cc1cc6on1.C4(=O)C5C.C37=O.N46.O35 |
CN(CC#CCNC(=O)C1CCC1)Cc1ccccc1 | 1081794 | [C][N][Branch1][S][C][C][#C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C3C#CC4.C16CCC1.CN35.C26=O.N24.C57 |
CCN1C(=O)CCc2cc(NS(=O)(=O)c3cccs3)ccc21 | 199895 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | CCN1C(=O)CCc2cc5ccc21.S4(=O)(=O)c1cccs1.N45 |
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cccs1 | 408644 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][S][Ring1][Branch1] | c15cc2c([nH]c1=O)CCCC2=O.c16cccs1.CC46.C35=O.N34 |
Cc1noc(NC(=O)Nc2ccccc2)c1Cl | 46357 | [C][C][=N][O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Cl] | Cc1noc5c1Cl.c16ccccc1.C34=O.N35.N46 |
Cc1nc(-c2ccc(C(=O)NC(C)C)cc2)cs1 | 1854348 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][=C][S][Ring1][P] | c16ccc5cc1.Cc1nc6cs1.C35=O.C4(C)C.N34 |
CCc1ccc(C(=O)Nc2sccc2C(=O)NCC(=O)OC)cc1 | 804549 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc8cc1.c17sccc19.C6C3=O.C48=O.C59=O.CC%10.N47.N56.O3C |
COc1ccc(-c2nc3scc(C)n3c2CC#N)cc1 | 472939 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][#N][C][=C][Ring2][Ring1][C] | c16nc2scc(C)n2c15.c14ccc6cc1.C5C#N.CO4 |
Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc1 | 1817907 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Branch1] | Cc1ccc7nc1.C18CCN4CC1.C6(C)(C)C.C34=O.O57.C58.O36 |
Cn1cc(NC(=O)c2cccnc2OCC(F)F)ccc1=O | 1348817 | [C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1cc6ccc1=O.c17cccnc15.C4C(F)F.C37=O.N36.O45 |
Cc1nn(C)c(C)c1NCC(O)c1ccc(Cl)cc1 | 1252233 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c13.c14ccc(Cl)cc1.C2C4O.N23 |
N#Cc1ccc(OCC(=O)c2ccc(F)cc2F)cc1 | 356573 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | N#Cc1ccc4cc1.c15ccc(F)cc1F.C3C5=O.O34 |
Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1CC(C)C(O)C1 | 1747818 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | Cc1nn5cc14.c15ccc(Cl)cc1.N13CC(C)C(O)C1.C34=O |
Cc1noc(C)c1CN(C)C(=O)C1CCC(=O)NC1 | 638241 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1] | Cc1noc(C)c15.C14CCC(=O)NC1.N23C.C24=O.C35 |
Cc1ccnc2nc(C(=O)N3CCOCC3(C)C)nn12 | 685072 | [C][C][=C][C][=N][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=N][N][Ring2][Ring1][Ring1][Ring1][#C] | Cc1ccnc2nc5nn12.N14CCOCC1(C)C.C45=O |
Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1 | 1821911 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c17ccc2c(c1)OCO2.Cc1nc(C)c6s1.C6C4=O.N45.C57 |
CCCC(NC(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1 | 1069502 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c17nc8no1.c18ccncc1.CCCC67.C5(C)(C)C.C34=O.N46.O35 |
CCOC(C)c1noc(CNc2ccc(Cl)cc2C(N)=O)n1 | 1124504 | [C][C][O][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=N][Ring1][P] | c16ccc(Cl)cc17.c18noc9n1.C48C.C7(N)=O.CC3.O34.C59.N56 |
Cc1ccc(NC(=O)CCNC(=O)C2CCCC2)cc1F | 518416 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc6cc1F.C3(=O)CC5.C17CCCC1.C47=O.N36.N45 |
CC(O)CNC(=O)c1cc(Cn2ccc3ccccc32)[nH]n1 | 912525 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][N][=Ring1][#C] | n17ccc2ccccc21.c16cc8[nH]n1.CC(O)C5.C46=O.N45.C78 |
O=C(C1CCOC1)N1CCc2ccc(Cl)cc2C1 | 1387402 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.C14CCOC1.O=C34 |
Cc1cc(CN2CCN(C(=O)NC(C)c3cccnc3)CC2)on1 | 587045 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | N16CCN4CC1.Cc1cc8on1.c19cccnc1.C45=O.C79C.C68.N57 |
COC(=O)NCC(=O)N(C)C(C)c1ccccc1 | 660258 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C5C4=O.C23=O.N46C.C67C.CO2.N35 |
COc1ccc2c(c1)nc(-c1ccccc1F)n2N | 1105340 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=N][N] | c13ccc2c(c1)nc4n2N.c14ccccc1F.CO3 |
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