SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1csc(C(C#N)C(=O)CSc2nnc(C3CC3)o2)n1 | 1777479 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | C5(C#N)C(=O)C4.Cc1csc5n1.c16nnc7o1.C17CC1.S46 |
CCNc1ncc(-c2nccn2CCn2cccn2)cn1 | 979858 | [C][C][N][C][=N][C][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][C] | c14ncc7cn1.c17nccn15.n16cccn1.C5C6.CC3.N34 |
Cc1ccc(Cn2nccc2NC(=O)Cn2ccc3ccccc32)o1 | 1235535 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][Branch2] | n17ccc2ccccc21.Cc1ccc8o1.n16nccc15.C4(=O)C7.C68.N45 |
Cc1ccncc1NC(=O)C(C)Oc1ccccc1Br | 995235 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cc1ccncc15.c14ccccc1Br.C2(=O)C3C.N25.O34 |
O=C(NC1(c2cc(F)ccc2F)CC1)c1cc2ncccn2n1 | 1564221 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15cc2ncccn2n1.c16cc(F)ccc1F.C146CC1.O=C35.N34 |
COc1ccnc(NC(=O)c2cccc(-c3noc(C)n3)c2)c1 | 1372295 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c15ccnc6c1.c17cccc8c1.c18noc(C)n1.C47=O.CO5.N46 |
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc32)cc1 | 799167 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc(S6(=O)=O)cc1.N14CCc2ccccc21.C5C4=O.N56 |
Cc1cc(N2CCC(c3[nH]ncc3-c3ccccc3)CC2)nc(N)n1 | 920969 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | Cc1cc4nc(N)n1.N14CCC5CC1.c15[nH]ncc16.c16ccccc1 |
CC(C)c1nnc(NC(=O)C2CN(C)c3ccccc32)s1 | 1679315 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][C] | C4(=O)C1CN(C)c2ccccc21.c16nnc5s1.CC6C.N45 |
CCN(CC)C(=O)c1cc2ccc(OC)cc2oc1=O | 453226 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c17cc2ccc4cc2oc1=O.N356.C37=O.CC5.C6C.O4C |
CCCN1CC(NC(=O)C2COc3ccccc3O2)CC1=O | 1622302 | [C][C][C][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | C16COc2ccccc2O1.N17CC5CC1=O.CCC7.C46=O.N45 |
O=C(CCCc1cccs1)NCc1cccs1 | 526804 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | O=C2CCC4.c14cccs1.c15cccs1.N23.C35 |
COc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1OC | 155648 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][O][C] | c13ccc(S5(=O)=O)cc14.c16ccc(C)c(F)c1.CO3.N56.O4C |
CCc1nn(CC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)cn12 | 873158 | [C][C][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring2][Ring1][Branch1][Ring1][=C] | c16nn5c(=O)c2cc(S4(=O)=O)cn12.N14CCOCC1.CC6.C5C |
CC(=O)N1CCN(CCC(=O)c2ccccc2)CC1 | 705046 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N13CCN4CC1.c15ccccc1.C4CC5=O.CC3=O |
O=C(Nc1ccccc1O)C1CCN(C(=O)Cc2ccc[nH]2)CC1 | 1375068 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C] | c15ccccc1O.C16CCN4CC1.c17ccc[nH]1.C4(=O)C7.O=C36.N35 |
CC(C)n1ncc2c1NC(=O)CC2c1ccc(-c2ccccc2)o1 | 971291 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | n13ncc2c1NC(=O)CC2c1ccc4o1.c14ccccc1.CC3C |
CN(CC(=O)NC1CC1)C(=O)c1cc(F)ccc1Br | 490056 | [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c16cc(F)ccc1Br.C4C2=O.CN34.C15CC1.C36=O.N25 |
Cc1cc(C(=O)NC(COCC(C)C)c2ccco2)on1 | 938532 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][O][C][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring2][Ring1][Ring2] | Cc1cc7on1.c18ccco1.C68C4.C5C(C)C.C37=O.N36.O45 |
CCCN(Cc1ccc(SC)cc1)C(=O)c1c[nH]c(=O)[nH]1 | 758686 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c16ccc7cc1.c15c[nH]c(=O)[nH]1.CCC3.N234.C25=O.C46.S7C |
O=C(COC(=O)C1(O)CCCCC1)c1ccc[nH]1 | 1614477 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | C15(O)CCCCC1.c14ccc[nH]1.O=C4C3.C25=O.O23 |
CC(NC(=O)C1CC=CCC1)c1ccc(-n2ccnc2)cc1 | 165311 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.C15CC=CCC1.n17ccnc1.CC46.C35=O.N34 |
CCOc1ccc(CNC(=O)c2scnc2C)cc1OC | 1643746 | [C][C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][S][O][C] | c15ccc9cc16.c18scnc1C.C38=O.CC4.O45.C79.N37.O6C |
O=C(NC1CCC(O)CC1)c1cccc(N2CCCS2(=O)=O)c1 | 748731 | [O][=C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N] | C15CCC(O)CC1.c16cccc4c1.N14CCCS1(=O)=O.O=C36.N35 |
CC(=O)Nc1cccc(NCc2cnn(-c3ccccc3)c2)c1C | 1230859 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Ring1][C] | c16cccc7c1C.c18cnn9c1.c19ccccc1.CC4=O.N46.N57.C58 |
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(C2CC2)on1 | 404093 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | c14ccc7cc15.c16cc8on1.C7(F)(F)F.CN4C.C36=O.C18CC1.N35 |
Cc1cccc(C)c1OCCC(=O)NCC(F)(F)F | 619698 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccc(C)c14.C3CC2=O.C5C(F)(F)F.O34.N25 |
CC(COc1cccc(F)c1)OC(=O)c1cccc(-n2cnnn2)c1 | 1864244 | [C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c16cccc(F)c1.c17cccc8c1.n18cnnn1.CC5C4.C37=O.O46.O35 |
CCC(C)(C)NS(=O)(=O)c1cccc(Cl)c1 | 784268 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Cl)c1.CCC2(C)C.N23 |
COC(=O)C1CCC(Cn2ncc3c2CCC(O)C3)CC1 | 1101200 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][C][Ring1][P] | n16ncc2c1CCC(O)C2.C15CCC7CC1.C45=O.CO4.C67 |
CC(=O)N1CCCC1C1NCCc2c1ccc(F)c2Cl | 1095380 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl] | N13CCCC1C1NCCc2c1ccc(F)c2Cl.CC3=O |
Cn1nc(-c2cccs2)cc1C(=O)N1CCc2ccccc2C1 | 461339 | [C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.Cn1nc5cc14.c15cccs1.C34=O |
Cn1nc(C(C)(C)C)cc1C(=O)Nc1nncs1 | 1120638 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | Cn1nc5cc14.c13nncs1.C5(C)(C)C.C24=O.N23 |
CCS(=O)(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1 | 1665517 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c15c(F)cccc1F.N14CCN3CC1.CCS4(=O)=O.C35=O |
Cc1nn(S(=O)(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2 | 298581 | [C][C][=N][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | Cc1nn(S(=O)(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2 |
COCCn1nc(C)c(CNC(=O)c2nccc3ccccc23)c1C | 885687 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c17nccc2ccccc12.n18nc(C)c9c1C.C5C8.C47=O.CO5.C69.N46 |
C=CCNC(=O)CNc1cccc(Br)c1 | 897905 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.C2(=O)C4.C=CC3.N23.N45 |
COc1ccccc1C(=O)C(C#N)c1nc2ccccc2[nH]1 | 1612395 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c13ccccc14.C4(=O)C5C#N.CO3 |
Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 | 148970 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5cc1.c16ccc(O)cc1.c17nnnn16.C3(=O)C4.N35.S47 |
CCC1(CNC(=O)NCCc2nnc3n2CCC3)CCC1 | 1291846 | [C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] | c18nnc2n1CCC2.C19%10CCC1.C45=O.C7C8.CC9.C6%10.N46.N57 |
COCCn1cc(NC(=O)N2CC=C(c3ccccc3)CC2)cn1 | 1651595 | [C][O][C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N15CC=C(c2ccccc2)CC1.n18cc7cn1.C6C8.C45=O.CO6.N47 |
O=C(c1ccncc1)c1cc(F)cc2c1OCCCC2 | 848195 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][#Branch1] | c14cc(F)cc2c1OCCCC2.c13ccncc1.O=C34 |
COc1ccc(OCC(=O)Nc2nc3ccccc3n2C)cc1 | 102193 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | c18nc2ccccc2n1C.c16ccc7cc1.C5C4=O.CO6.O57.N48 |
COCc1oc(-c2ccc(OC)cc2OC)cc1CC#N | 1144445 | [C][O][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][C][=Ring1][#C][C][C][#N] | c18ccc4cc15.c16oc8cc17.C7C#N.CO3.C36.O4C.O5C |
CC1CCCCN1c1ncnc2c1oc1ccccc12 | 23836 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c13ncnc2c1oc1ccccc12.CC1CCCCN13 |
COc1ccccc1-c1csc(CC(=O)NCc2ccccc2)n1 | 371251 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | c14ccccc18.c18csc6n1.c17ccccc1.C6C3=O.CO4.N35.C57 |
CC(C)Oc1ncccc1CNC(=O)Cc1noc2ccccc12 | 534979 | [C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17noc2ccccc12.c15ncccc18.C3(=O)C7.CC4C.O45.C68.N36 |
CC1CCN(C(=O)C(C)Sc2nnnn2Cc2ccco2)CC1 | 216704 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | CC1CCN3CC1.c17nnnn15.C3(=O)C4C.c16ccco1.S47.C56 |
O=C(NC1CCN(C(=O)C2CCCO2)CC1)c1ccc(F)cc1 | 380265 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C15CCN4CC1.c17ccc(F)cc1.C16CCCO1.O=C37.C46=O.N35 |
CNC(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 | 174489 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c16ccc(F)cc1.C4(=O)C5.C38=O.CN3.N47.O56 |
CCCCn1nc(C(=O)Oc2cccc(-n3cccn3)c2)ccc1=O | 1183336 | [C][C][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | n17nc6ccc1=O.c15cccc8c1.n18cccn1.CCCC7.C46=O.O45 |
N#CC1CCCN1C(=O)c1ccc(C(F)(F)F)cc1 | 787449 | [N][#C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N#CC1CCCN12.c13ccc4cc1.C4(F)(F)F.C23=O |
NC(=O)c1ccc(C(=O)OCC(=O)NCC2CC2)cc1 | 371494 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c17ccc8cc1.C5C4=O.NC7=O.C38=O.C19CC1.O35.N46.C69 |
Nc1cc(N)nc(SCC(=O)N(C2CCCC2)C2CC2)n1 | 739408 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] | Nc1cc(N)nc7n1.C15CCCC1.C4C3=O.N356.C16CC1.S47 |
Cn1cc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cn1 | 640766 | [C][N][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Branch1] | Cn1cc(S4(=O)=O)cn1.c16c(F)cccc1Cl.N345.C15CC1.C36 |
CCOC(=O)NC1CCN(C(=O)C(C)(C)C#N)CC1 | 680535 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N][C][C][Ring1][=N] | C16CCN4CC1.C4(=O)C(C)(C)C#N.C23=O.CC5.O25.N36 |
Cn1cc(NCc2ccc(Br)cc2F)ccc1=O | 494206 | [C][N][C][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][C][Ring1][S][=O] | Cn1cc4ccc1=O.c15ccc(Br)cc1F.N34.C35 |
CCOCc1cccc(NC(=O)CNC(=O)NC)c1 | 1336883 | [C][C][O][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][Ring1][#C] | c19cccc8c1.C2(=O)C7.C34=O.CC5.O56.C69.N28.N37.N4C |
O=C(c1ccc2cc[nH]c2n1)N1CCN(C(=O)C2CCC2)CC1 | 1168278 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] | c15ccc2cc[nH]c2n1.N13CCN4CC1.C16CCC1.O=C35.C46=O |
O=C(COc1ccccc1)NCc1nc(-c2ccc(Cl)cc2)no1 | 99817 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c18ccc(Cl)cc1.c15ccccc1.c17nc8no1.O=C3C4.O45.N36.C67 |
Cn1cnc(C(=O)NCCOc2ccc(Cl)cc2)c1 | 1347353 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15ccc(Cl)cc1.Cn1cnc7c1.C37=O.C6C4.N36.O45 |
CC(NC(=O)CCc1ccc(Cl)cc1)c1cccnc1 | 359090 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(Cl)cc1.c14cccnc1.C2(=O)CC5.CC34.N23 |
Nc1cc(CCC(=O)N2CCOCC2)ccc1Cl | 550160 | [N][C][=C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | Nc1cc4ccc1Cl.N13CCOCC1.C4CC3=O |
COC(C(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1 | 829984 | [C][O][C][Branch2][Ring1][#Branch2][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][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN4CC1.c17ccccc1.C57C3=O.C16CCCO1.C46=O.CO5 |
CC(OC(=O)c1cccn1C)C(=O)Nc1cccc(Cl)c1 | 94084 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16cccn1C.CC4C3=O.C26=O.O24.N35 |
c1coc(C2NCCc3c2sc2nc(C4CC4)nn32)c1 | 400902 | [C][=C][O][C][Branch2][Ring1][#Branch2][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c1coc(C2NCCc3c2sc2nc5nn32)c1.C15CC1 |
CC1CCN(C(=O)CSc2ccc(F)cc2)CC1 | 1226312 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | CC1CCN3CC1.c15ccc(F)cc1.C3(=O)C4.S45 |
CC(=O)Nc1ccc(CC(=O)NC2CCCCC2C)cc1 | 1601589 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][P] | c15ccc7cc1.C16CCCCC1C.C7C4=O.CC3=O.N35.N46 |
COC(=O)C1NCC(C)(C)c2c1cc(F)c(F)c2F | 1256020 | [C][O][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | C3(=O)C1NCC(C)(C)c2c1cc(F)c(F)c2F.CO3 |
CCCCS(=O)(=O)NCC(=O)N1CCCc2ccc(C)cc21 | 1376660 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2ccc(C)cc21.CCCCS5(=O)=O.C4C3=O.N45 |
Cc1cccc(C(=O)NCC(=O)N2CCCCC2)c1 | 1603374 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1cccc6c1.N14CCCCC1.C5C4=O.C36=O.N35 |
O=C(CSc1ccc(Cl)cc1)NCc1ccoc1 | 669527 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][=C][O][C][=Ring1][Branch1] | c16ccc(Cl)cc1.c15ccoc1.O=C2C4.S46.N23.C35 |
Cc1ccc2ncc(C(=O)Nc3ccc(C)c(-n4cnnn4)c3)n2c1 | 1382188 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7n2c1.c16ccc(C)c8c1.n18cnnn1.C57=O.N56 |
CC(=O)NCCNC(=O)N1CCC(Cc2ccccc2)CC1 | 740175 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N15CCC8CC1.c19ccccc1.CC3=O.C6C7.C45=O.N36.N47.C89 |
CS(=O)(=O)N1CC2CC(CN(C(=O)c3cccc(F)c3)C2)C1 | 1496617 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][C][Ring2][Ring1][C] | N15CC2CC(CN4C2)C1.c16cccc(F)c1.CS5(=O)=O.C46=O |
Cc1noc(NCc2ccc(F)cc2Cl)c1C | 1899727 | [C][C][=N][O][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring1][#C][C] | c15ccc(F)cc1Cl.Cc1noc4c1C.N34.C35 |
O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1 | 1594708 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccccc1Cl.c18cccnc1.O=C2C4.C6C7.C38=O.O45.N26.N37 |
CC(NC(=O)c1ccoc1)C(=O)N1CCC2(CC1)OCCO2 | 731004 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.CC5C4=O.c16ccoc1.C36=O.N35 |
NS(=O)(=O)c1ccc(CNC(=O)COc2ccccc2)cc1 | 814 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc7cc1.c15ccccc1.C3(=O)C4.C67.N36.O45 |
O=C(Nc1nnc(C2CC2)s1)C12CC3CC(CC(C3)C1)C2 | 359401 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.c15nnc7s1.O=C46.C17CC1.N45 |
Cc1nc(CC(=O)N2CCc3cc(F)ccc3C2)cs1 | 1419453 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][S][Ring2][Ring1][Ring1] | N14CCc2cc(F)ccc2C1.Cc1nc5cs1.C5C4=O |
CCN(Cc1ccco1)C(=O)NCc1ccccn1 | 578225 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccn1.c17ccco1.N245.C23=O.CC4.C57.N36.C68 |
Brc1ccccc1NCc1nnc(C2CCC2)o1 | 1902417 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2] | Brc1ccccc14.c15nnc6o1.C16CCC1.N34.C35 |
COC(C)c1cccc(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c1 | 1308646 | [C][O][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c16cc(S(N)(=O)=O)c(C)o1.c17cccc5c1.C47C.C36=O.CO4.N35 |
CCCN(CCC)C(=O)c1ccc(-c2cccc(F)c2)nc1 | 860752 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][=N] | c16ccc7nc1.c17cccc(F)c1.CCC4.N345.C5CC.C36=O |
CC(=O)Nc1cc(NC(=O)NC(C)c2ccc(C)o2)ccc1Cl | 920089 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Cl] | c17cc8ccc1Cl.c19ccc(C)o1.CC3=O.C45=O.C69C.N37.N48.N56 |
CC(C)(C)n1cc(CNc2ccc3ncccc3c2)cn1 | 744664 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][P][C][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring1][P] | c15ccc2ncccc2c1.n16cc7cn1.CC6(C)C.C47.N45 |
Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccc(C(N)=O)o1 | 1022788 | [C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2] | Cc1nc2ccc(Cl)cc2cc16.c17ccc5o1.C36=O.C5(N)=O.N34.C47 |
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccccc1Cl | 1781921 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccc5cc16.c17ccccc1Cl.C6C2=O.C5(C)=O.CO3.N24.C47 |
CC(NCCc1ccsc1)c1cccc(C#N)c1 | 573233 | [C][C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.c15ccsc1.CC24.C3C5.N23 |
Cc1ccc(C)c(OC(C)C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1 | 341049 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16c[nH]c(=O)[nH]c1=O.C4(C)C3=O.O45.N36 |
CCOC(=O)c1nnsc1NC(=O)c1ccc(C(F)(F)F)nc1 | 1089123 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c17ccc8nc1.c16nnsc15.C8(F)(F)F.C26=O.C37=O.CC4.O24.N35 |
Fc1ccc(-c2noc(CN3CCCC4(C3)OCCO4)n2)cc1F | 1392131 | [F][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][F] | N15CCCC2(C1)OCCO2.Fc1ccc7cc1F.c17noc6n1.C56 |
Cc1cc(F)ccc1CCNC(=O)c1cnc2[nH]nc(C)c2c1 | 1904446 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15cnc2[nH]nc(C)c2c1.Cc1cc(F)ccc16.C6C4.C35=O.N34 |
COc1cc(C(=O)NC2CCCCCC2)sc1S(N)(=O)=O | 1278618 | [C][O][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][S][C][=Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O] | c14cc6sc1S(N)(=O)=O.C15CCCCCC1.C36=O.CO4.N35 |
CCN(CC)C(=O)CCC(=O)Nc1ccnn1-c1ccccc1C | 1298746 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | C2(=O)CCC3=O.c17ccccc1C.c16ccnn17.N245.CC4.C5C.N36 |
CCN(CC(=O)OC)C(=O)c1ccc(COC)cc1 | 567394 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] | c17ccc8cc1.C6C2=O.N356.C37=O.CC5.O2C.C48.O4C |
Cn1ccnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1=O | 1285879 | [C][N][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch1][=O] | Cn1ccnc6c1=O.c17ccc(F)cc1F.C3(=O)CC5.C47=O.N36.N45 |
CC(C)(CNC(=O)c1scnc1C1CC1)NC(=O)OC(C)(C)C | 1358950 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18scnc19.CC6(C)C7.C5(C)(C)C.C38=O.C19CC1.C24=O.N37.N46.O25 |
CCNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 | 132227 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C128CC3CC(CC(C3)C1)C2.C4(=O)C7.C58=O.CC6.N46.N57 |
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