SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C(N)=O)cn1 | 916375 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][Ring1] | c16ccc(Cl)cc18.c15ccc7cn1.CC4C.C37=O.C8(N)=O.O45.N36 |
O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c1CCC2 | 205637 | [O][=C][NH1][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Branch1] | O=c1[nH]c4nc2c1CCC2.N14CCN5CC1.c15ccccc1F |
CN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1nccs1 | 1449068 | [C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=N][C][=C][S][Ring1][Branch1] | C17CCCN3C1.c16nccs1.C4(C)(C)C.CN56.C23=O.C57.O24 |
COCCc1ccc(OS(=O)(=O)c2cc(F)cc(F)c2)cc1 | 816513 | [C][O][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | O4S(=O)(=O)c1cc(F)cc(F)c1.c15ccc4cc1.C3C5.CO3 |
O=C(NCc1ccc(F)cc1)c1ccnc2[nH]ccc12 | 1168384 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c15ccnc2[nH]ccc12.c16ccc(F)cc1.O=C35.N34.C46 |
COC(=O)c1nsc(C(=O)NC2CCCC2)c1N | 1139434 | [C][O][C][=Branch1][C][=O][C][=N][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N] | c16nsc7c1N.C15CCCC1.C36=O.C47=O.CO3.N45 |
Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccc(C)o1 | 339572 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | Cc1cc2n(n1)CCCN23.C3(=O)CCC4=O.c16ccc(C)o1.N45.C56 |
CC1(C)C(=O)OCCN1C(=O)COc1ccccc1 | 224171 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)C(=O)OCCN12.c14ccccc1.C2(=O)C3.O34 |
COc1ccc(C(=O)NCc2ccc(C)n2C)c(OC)c1OC | 366707 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8c5c16.c19ccc(C)n1C.C38=O.CO4.N37.C79.O5C.O6C |
Cc1nc2cc(C(=O)Nc3cccc(C)c3C)ccc2[nH]1 | 524226 | [C][C][=N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | Cc1nc2cc6ccc2[nH]1.c15cccc(C)c1C.C46=O.N45 |
COC(=O)CN(C(=O)c1snnc1C)C(C)C | 575313 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][Branch1][C][C][C] | c16snnc1C.C2(=O)C4.N345.C36=O.C5(C)C.CO2 |
CC(=O)Nc1cc(NC(=O)c2cc(C)no2)ccc1Cl | 672871 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | c15cc6ccc1Cl.c17cc(C)no1.CC3=O.C47=O.N35.N46 |
Cc1ccc(-c2nc(CCNC(=O)c3cc(C4CC4)[nH]n3)co2)cc1 | 885514 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc%10cc1.c1%10nc8co1.c17cc9[nH]n1.C8C6.C57=O.C19CC1.N56 |
Cc1cc(NC(=O)NCc2cccc(COC(C)(C)C)c2)no1 | 891723 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c19cccc%10c1.Cc1cc8no1.C6(C)(C)C.C34=O.N38.N47.C79.C5%10.O56 |
CCNC(=O)c1cc(NCC2CCCOC2)ccn1 | 502486 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=C][C][=N][Ring1][=C] | c17cc6ccn1.C18CCCOC1.C37=O.CC4.N34.N56.C58 |
Cc1cc(COC(=O)Cn2c(=O)cnc3ccccc32)no1 | 293935 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][O][Ring2][Ring1][Branch1] | n16c(=O)cnc2ccccc21.Cc1cc7no1.C4(=O)C6.C57.O45 |
CC1CCC(NC(=O)NCCCOCC2CCOCC2)C(C)C1 | 1161194 | [C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1] | CC1CCC8C(C)C1.C19CCOCC1.C7CC5.C34=O.N38.N47.O56.C69 |
O=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccn2)CC1 | 984085 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc2c(c1)OCO2.N13CCN4CC1.c15ccccn1.O=C3C6.C45 |
CC(C)COc1ccc(-n2nnc(C#N)c2C2CC2)cc1 | 839902 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][P][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | n15nnc(C#N)c16.c14ccc5cc1.CC(C)C3.C16CC1.O34 |
CC(C)CNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1 | 1889327 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c19ccc2cc[nH]c2c1.c18ccc7cc1.CC(C)C6.C48=O.C59=O.N46.N57 |
CCOC(=O)NCCNC(=O)C1CCN(c2cnccn2)CC1 | 1079097 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C1%10CCN9CC1.c19cnccn1.C34=O.C7C8.C5%10=O.CC6.O36.N47.N58 |
COc1ccccc1CNC(=O)CCc1c[nH]c2ccccc12 | 81394 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17c[nH]c2ccccc12.c14ccccc16.C3(=O)CC7.CO4.C56.N35 |
CCN(CC)C(=O)c1cc(C2CC2)nc2onc(-c3ccco3)c12 | 626164 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=Ring1][#Branch2] | c17cc9nc2onc8c12.c18ccco1.N456.C47=O.C19CC1.CC5.C6C |
CC(NS(=O)(=O)N(C)CCC#N)c1ccc(F)c(Cl)c1 | 1658610 | [C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(F)c(Cl)c1.N2S(=O)(=O)N3C.C3CC#N.CC24 |
CC(C(=O)Nc1cnccn1)c1cc2ccccc2o1 | 1934697 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14cnccn1.CC5C3=O.N34 |
CC(=O)N1CCC(NC(=O)N2CCCCC2C)CC1 | 587607 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][S] | N13CCC6CC1.N15CCCCC1C.CC3=O.C45=O.N46 |
CCOC(=O)C1CCCN(C(=O)c2cccc(OC)c2F)C1 | 1378394 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][Ring1][P] | c18cccc6c1F.C17CCCN4C1.C37=O.C48=O.CC5.O35.O6C |
CC(C)NC(=O)c1[nH]cnc1C(=O)N1CCCCCC1 | 446149 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N13CCCCCC1.c15[nH]cnc16.CC4C.C25=O.C36=O.N24 |
Cc1ccc(CNC(=O)N2CCOCC3(CCOCC3)C2)cc1F | 1487724 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][F] | N15CCOCC2(CCOCC2)C1.Cc1ccc7cc1F.C45=O.C67.N46 |
Cc1cc(N)c2nc(-c3ccc4c(c3)N(C)C(=O)CO4)cn2c1 | 313247 | [C][C][C][=C][Branch1][C][N][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][=C][N][Ring1][P][C][=Ring2][Ring1][=Branch1] | c15ccc2c(c1)N(C)C(=O)CO2.Cc1cc(N)c2nc5cn2c1 |
CS(=O)(=O)N1CCC(Oc2nc3ccc(F)cc3s2)CC1 | 1661331 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P] | c14nc2ccc(F)cc2s1.N16CCC5CC1.CS6(=O)=O.O45 |
O=c1oc(-c2cccs2)nn1CCOc1ccccc1F | 198068 | [O][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1oc6nn15.c14ccccc1F.c16cccs1.C5C3.O34 |
Cc1cc(F)ccc1CCNS(=O)(=O)Cc1ccccc1 | 1315137 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(F)ccc14.c15ccccc1.S3(=O)(=O)C5.C4C2.N23 |
Cc1nn(C(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCCC1 | 334741 | [C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nn(C4=O)c(C)c1S3(=O)=O.c14ccccc1.N13CCCC1 |
NC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 | 454035 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][P] | S3(=O)(=O)c1ccc(Cl)c(Cl)c1.C14CCCN3C1.NC4=O |
Cc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cccc3s2)n1 | 472038 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | c16nc2c(C)cccc2s1.Cc1cc(=O)[nH]c7n1.C5C4=O.S57.N46 |
CCc1[nH]nc(C(=O)N(CC(=O)OC)C(C)C)c1N | 718401 | [C][C][C][NH1][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Ring1][S][N] | c17[nH]nc6c1N.C4C2=O.C36=O.N345.C5(C)C.CC7.O2C |
CNC(=O)C1CN(S(=O)(=O)c2ccccc2F)CC12CCCC2 | 1097354 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][C][C][Ring1][Branch1] | C15CN4CC12CCCC2.S4(=O)(=O)c1ccccc1F.C35=O.CN3 |
CCC(C(=O)Nc1cccc([S+](C)[O-])c1)N1CCCC1=O | 1067005 | [C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O] | c13cccc([S+](C)[O-])c1.CCC4C2=O.N14CCCC1=O.N23 |
CC(=O)NC(C)CCc1ccc(-c2csc(C3CC3)n2)cc1 | 400619 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C] | c16ccc8cc1.c18csc7n1.C5(C)CC6.CC4=O.C17CC1.N45 |
CC1CCCC(CNC(=O)N2CCC(CC(N)=O)CC2)C1 | 1759724 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] | CC1CCCC6C1.N14CCC7CC1.C7C(N)=O.C34=O.C56.N35 |
Cc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1 | 348659 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.c15cc6n(C)n1.C6(F)(F)F.C35=O.N34 |
NC(=O)c1nn(-c2cccc(Br)c2)c2c1CNCC2 | 1257348 | [N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][N][C][N][C][C][Ring1][=Branch1] | c13nn4c2c1CNCC2.c14cccc(Br)c1.NC3=O |
CC1CCCC(C)N(C(=O)CCOc2cccc(C(N)=O)c2)C1 | 1238465 | [C][C][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] | CC1CCCC(C)N3C1.c15cccc6c1.C3(=O)CC4.C6(N)=O.O45 |
CC(C)(C#N)C(=O)Nc1ccc(Sc2nncs2)cc1 | 680376 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][N] | CC(C)(C#N)C3=O.c14ccc6cc1.c15nncs1.N34.S56 |
Cc1nc2ccccc2c(=O)n1CC(=O)N1CCCCCC1 | 155218 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1nc2ccccc2c(=O)n14.N13CCCCCC1.C4C3=O |
O=C(c1ccc(Cl)cc1)C1CCCN1C(=O)c1ccccc1 | 715294 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.C13CCCN12.c15ccccc1.O=C34.C25=O |
CCOC(=O)CNS(=O)(=O)c1c(N)ccc(C)c1C | 491445 | [C][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C] | S5(=O)(=O)c1c(N)ccc(C)c1C.C2(=O)C4.CC3.O23.N45 |
Cc1cccc(C(=O)N2CCCC2c2nc(C3CC3)no2)c1 | 1397140 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.N14CCCC16.c16nc7no1.C45=O.C17CC1 |
CSc1nc2ccccc2n1CC(O)COc1ccccc1 | 1680588 | [C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2n15.c14ccccc1.C5C(O)C3.CS6.O34 |
COc1cc2c(c(OC)c1OC)C(CC#N)NCC2 | 1268180 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Branch1][Ring2][C][C][#N][N][C][C][Ring1][#C] | c13cc2c(c4c15)C(CC#N)NCC2.CO3.O4C.O5C |
Cc1ccc2ncc(C(=O)N(C)C3(C#N)CCC3)n2c1 | 1385600 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccc2ncc6n2c1.C15(C#N)CCC1.C46=O.N45C |
Cc1ccc(C)c(NC(=O)c2ccc(-n3cnnc3)cc2)c1 | 136757 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16ccc7cc1.n17cnnc1.C46=O.N45 |
Cc1ccc(-c2csc(NC(=O)CCn3ccccc3=O)n2)s1 | 1199853 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=N][Ring1][P][S][Ring2][Ring1][=Branch1] | n16ccccc1=O.Cc1ccc7s1.c17csc5n1.C4(=O)CC6.N45 |
CSc1nc(C(C)C)nc(C)c1C(=O)NCCCO | 1555076 | [C][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O] | c16nc5nc(C)c14.C3CCO.C5(C)C.C24=O.CS6.N23 |
Cc1noc(C)c1C(C)NC(=O)Cc1cccc(O)c1 | 1048261 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15cccc(O)c1.C2(=O)C5.C34C.N23 |
CCC(C)NC(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1 | 1664121 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Ring1][#C] | c17ccc(F)c(S6(=O)=O)c1.CCC3C.C27=O.N456.N23.C4C.C5C |
COc1cccc2c1OCC(c1nc3ccc(F)cc3[nH]1)=C2 | 915731 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring1][S] | c14cccc2c1OCC(c1nc3ccc(F)cc3[nH]1)=C2.CO4 |
CCn1cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)cn1 | 1070090 | [C][C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] | c19cccnc14.c15cccc(F)c1.n18cc7cn1.C37=O.CC8.N36.C69.O45 |
COc1cccc(CN(C)C(=O)COc2cccc(Cl)c2)c1 | 701036 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c16cccc(Cl)c1.C3(=O)C4.N37C.CO5.C78.O46 |
Cc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1CCO | 178235 | [C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=N][N][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][C][O] | Cc1cn2c3c(=O)n4c(=O)n(C)c3nc2n15.C4C(C)C.C5CO |
COc1ccc(C(C)C)cc1C(O)CCC(=O)NC(C)(C)C | 714046 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c13ccc5cc16.C6(O)CCC2=O.C4(C)(C)C.C5(C)C.CO3.N24 |
CC(C)(C)NC(=O)c1ccc(C(=O)NCCCN2CCCC2=O)cc1 | 808626 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][C] | c17ccc8cc1.N19CCCC1=O.CC5(C)C.C6CC9.C37=O.C48=O.N35.N46 |
CC(=O)N1CCN(C(=O)CCc2ccccc2)CC1 | 446743 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N13CCN4CC1.c15ccccc1.C4(=O)CC5.CC3=O |
COC(=O)C1c2ccsc2CCN1S(C)(=O)=O | 1397726 | [C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | C3(=O)C1c2ccsc2CCN14.S4(C)(=O)=O.CO3 |
O=C(CSc1nnc(-c2ccccc2Cl)o1)NC1CC1 | 165918 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][N][C][C][C][Ring1][Ring1] | c17ccccc1Cl.c16nnc7o1.O=C3C4.C15CC1.S46.N35 |
COc1cc(C)c(C)cc1-c1cc(C)n(C)c(=O)c1C#N | 708852 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][#N] | c13cc(C)n(C)c(=O)c1C#N.c12cc(C)c(C)cc13.CO2 |
NC(=O)c1cccc(NC(=O)CSc2ccc3c(c2)OCCO3)c1 | 196713 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)OCCO2.c17cccc6c1.C4(=O)C5.NC7=O.N46.S58 |
Cc1cc(C(=O)CCC(=O)NCC(=O)NC(C)(C)C)c(C)s1 | 190366 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc6c(C)s1.C6(=O)CCC2=O.C4C3=O.C5(C)(C)C.N24.N35 |
CC(c1ccncc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 | 993993 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN3CC1.c15cccc(Cl)c1.c16ccncc1.CC46.C35=O |
CCC(CC)NC(=O)c1cnc(-c2ccccc2)nc1 | 689325 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N] | c15cnc6nc1.c16ccccc1.CCC4CC.C35=O.N34 |
CC1(O)CCN(C(=O)CNC(N)=O)CC1Cc1ccccc1 | 914631 | [C][C][Branch1][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(O)CCN2CC15.c16ccccc1.C2(=O)C4.C3(N)=O.N34.C56 |
CC(C)n1ccnc1CN1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 | 989709 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][S] | N14CCCN3CC1.c15ccc(=O)[nH]c1.n16ccnc17.CC6C.C35=O.C47 |
COc1ccc(C(=O)N(C)C)cc1NC(=O)COc1ccccc1C | 764514 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccc8cc17.c16ccccc1C.C3(=O)C4.C28=O.N2(C)C.CO5.N37.O46 |
Cc1ccc(C(=O)NCCCOC(C)C)cc1-n1cccc1 | 232758 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][S][N][C][=C][C][=C][Ring1][Branch1] | Cc1ccc6cc17.n17cccc1.C5CC3.C26=O.C4(C)C.N25.O34 |
CN(CCn1cccn1)C(=O)c1cc(CN2CCOCC2)on1 | 920597 | [C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N] | c16cc8on1.N15CCOCC1.n17cccn1.CN34.C4C7.C36=O.C58 |
CCn1nnc2cc(C(=O)NCCC(C)C)ccc21 | 1606936 | [C][C][N][N][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Ring1][P] | n16nnc2cc5ccc21.C4CC(C)C.C35=O.CC6.N34 |
CCNC(=O)C(C)Oc1c(CO)cccc1OCC | 480146 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Ring1][Branch2][O][C][C] | c15c6cccc18.C2(=O)C3C.CC7.N27.O35.C8O.O46.C4C |
Nc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1 | 4678 | [N][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccc(Cl)cc1.c16ccccc1.C35=O.N34 |
Cc1sc2ncnc(N3CCNC(C(N)=O)C3)c2c1C | 784163 | [C][C][S][C][=N][C][=N][C][Branch1][S][N][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][#C][C][=Ring2][Ring1][C][C] | Cc1sc2ncnc4c2c1C.N14CCNC5C1.C5(N)=O |
Cc1cnn(CCC(=O)NCCNC(=O)c2ccccc2Cl)c1 | 1896957 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring2][Ring1][=Branch1] | c17ccccc1Cl.Cc1cnn8c1.C8CC3=O.C5C6.C47=O.N35.N46 |
CN(CC(F)F)C(=O)c1cc(N2CCCC2=O)ccc1Cl | 1734849 | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c15cc6ccc1Cl.N16CCCC1=O.C4C(F)F.CN34.C35=O |
CC(NC(=O)c1ccccc1OCC(N)=O)C1CCCCC1 | 1120266 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc14.C17CCCCC1.C3C(N)=O.CC57.C26=O.N25.O34 |
O=C(c1csc(COc2ccccc2Cl)n1)N1CCCC1 | 469142 | [O][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15ccccc1Cl.c16csc7n1.N13CCCC1.O=C36.C47.O45 |
CCC(C)NC(=O)c1ccc(-c2cc(N3CCCC3)ncn2)cc1 | 464368 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][Ring1][P] | c17ccc8cc1.c18cc6ncn1.N16CCCC1.CCC5C.C47=O.N45 |
O=c1onc(-c2ccccn2)n1CCOc1ccc2ccccc2c1 | 811863 | [O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.O=c1onc6n15.c16ccccn1.C5C3.O34 |
COc1cccc(-c2cc(C(F)F)n3nc(C)cc3n2)c1 | 1591545 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring1][=N][=C][Ring2][Ring1][Ring1] | c16cc5n2nc(C)cc2n1.c14cccc6c1.C5(F)F.CO4 |
Cc1noc(C2CCCN(C(=O)C3CC(=O)Nc4ccccc43)C2)n1 | 749269 | [C][C][=N][O][C][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | C5(=O)C1CC(=O)Nc2ccccc21.C16CCCN5C1.Cc1noc6n1 |
COC(=O)c1ccc(Cl)cc1OC(C)C(=O)OC | 980582 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C] | c16ccc(Cl)cc15.C4(C)C3=O.C26=O.CO2.O45.O3C |
CCCCOCC(=O)NC1CCN(c2c(F)cccc2F)C1=O | 1307045 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O] | c17c(F)cccc1F.C16CCN7C1=O.CCCC4.C5C3=O.O45.N36 |
CC(=O)C1(c2ccccc2)CCN(C(=O)N2CCCC2)CC1 | 1008759 | [C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | C156CCN3CC1.c16ccccc1.N14CCCC1.CC5=O.C34=O |
Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)cc1 | 71296 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.C5(=O)CCC3=O.N13CCC4CC1.C4(N)=O |
Cc1cc(C(=O)NCC2CCN(c3ccc(F)cc3)C2)c(=O)[nH]c1C | 1405844 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][#Branch1][C] | Cc1cc7c(=O)[nH]c1C.c16ccc(F)cc1.C18CCN6C1.C47=O.N45.C58 |
O=C(CNc1cccc(Cl)c1)N(Cc1ccco1)CC(F)(F)F | 1893312 | [O][=C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | c16cccc(Cl)c1.c17ccco1.C5C(F)(F)F.O=C2C3.N245.N36.C47 |
Cc1nc2c(=O)[nH]c(N)nc2n(C2CC(O)C(CO)O2)c1=O | 589097 | [C][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O] | Cc1nc2c(=O)[nH]c(N)nc2n4c1=O.C14CC(O)C3O1.C3O |
CC(C)Oc1cc(N2CCC(NS(C)(=O)=O)CC2)nc(N)n1 | 888380 | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][=N][C][Branch1][C][N][=N][Ring2][Ring1][C] | c14cc6nc(N)n1.N16CCC7CC1.S5(C)(=O)=O.CC3C.O34.N57 |
CC1CCC(CNC(=O)N2CCC(c3nncn3C)CC2)CC1 | 1575526 | [C][C][C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | CC1CCC7CC1.N15CCC8CC1.c18nncn1C.C45=O.C67.N46 |
Cc1ccn(-c2ccccc2NCc2cc(C#N)cs2)n1 | 1383327 | [C][C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][N][=Ring2][Ring1][Ring2] | c16ccccc14.c15cc(C#N)cs1.Cc1ccn6n1.N34.C35 |
CN(Cc1cscn1)S(=O)(=O)Cc1ccc(F)c(Cl)c1 | 1464912 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c14cscn1.S3(=O)(=O)C5.CN23.C24 |
N#Cc1cccc(CN2CC(N3CCCC3=O)C3OCCCC32)c1 | 1928920 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][O][C][C][C][C][Ring1][=Branch1][Ring1][#C][=C][Ring2][Ring1][=Branch1] | N14CC6C2OCCCC21.N#Cc1cccc5c1.N16CCCC1=O.C45 |
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