SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
N#Cc1ccc(CN2C(=O)OCC2C(=O)NCCn2cccn2)cc1 | 1515807 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc8cc1.N17C(=O)OCC15.n16cccn1.C35=O.C4C6.C78.N34 |
CN(C)C(=O)c1cccc(OC(=O)c2ccsc2)c1 | 563782 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][=C] | c16cccc5c1.c17ccsc1.CN4C.C46=O.C37=O.O35 |
CS(=O)(=O)NCCCc1ccc(Cl)c(Cl)c1 | 668629 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.CS3(=O)=O.C2CC4.N23 |
CCn1cc(C(=O)Nc2ccc(Cl)cc2C)c(C)n1 | 40961 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][Ring1][P] | c14ccc(Cl)cc1C.n16cc5c(C)n1.C35=O.CC6.N34 |
Cc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2o1 | 167510 | [C][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | Cc1nc2cc5ccc2o1.S4(=O)(=O)c1ccccc1.N45 |
CCC(Cn1ncc2ccccc2c1=O)NC(=O)C1CCCC1 | 1609328 | [C][C][C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | n16ncc2ccccc2c1=O.CCC4C6.C15CCCC1.C35=O.N34 |
CCCNC(=O)c1cc2occc2n1-c1ccccc1 | 1503370 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2occc2n16.c16ccccc1.CCC4.C35=O.N34 |
CCc1cccc(NC(=O)CSc2nnc(C(C)(C)C)n2N)c1 | 1622522 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch1] | c17cccc5c1.c18nnc6n1N.C3(=O)C4.C6(C)(C)C.CC7.N35.S48 |
CCN(Cc1ccccc1)C(=O)c1cccc(F)c1F | 1667316 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.c16ccccc1.N234.C25=O.CC3.C46 |
CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C | 1762156 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][C][=Ring1][#C][C] | c16cnc2c7cnn2c1C.c17ccccc1.C46=O.CC5.O45 |
CCOc1ccc(OCCNC(=O)Nc2cccs2)cc1 | 511143 | [C][C][O][C][=C][C][=C][Branch1][P][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c1%10cccs1.C6C9.C34=O.CC5.O57.O68.N39.N4%10 |
CC(CO)(CO)NC(=O)Nc1ccc(SC(C)(C)C)cc1 | 1343080 | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O] | c16ccc7cc1.CC4(CO)CO.C5(C)(C)C.C23=O.N24.N36.S57 |
CCCN(C)C(=O)c1ccc2nc(-c3ccccc3)cn2c1 | 871770 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][#C] | c16ccc2nc7cn2c1.c17ccccc1.CCC5.N45C.C46=O |
CC1CCCCN1C(=O)NCc1ccc(Cn2ccnc2)cc1 | 743866 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | CC1CCCCN13.c17ccc8cc1.n16ccnc1.C34=O.N45.C57.C68 |
CC(NC(=O)c1ccsc1)c1nc(-c2cccnc2)cs1 | 1079004 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c16nc7cs1.c17cccnc1.c15ccsc1.CC46.C35=O.N34 |
O=C(NCc1cccc(F)c1)N1CCC2(CC1)OCCO2 | 610102 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.c16cccc(F)c1.O=C34.N35.C56 |
Cc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccco2)cc1 | 124466 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.n17c8nnc1C.c16ccco1.C5C3=O.S58.N34.C46 |
COCc1nc2nccc(-c3cccc(OC)c3)n2n1 | 1035297 | [C][O][C][C][N][=C][N][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring1][=C][N][=Ring1][P] | c16nc2nccc7n2n1.c17cccc5c1.CO4.C46.O5C |
Cc1cc(C)c2c(NCc3c(F)cccc3F)n[nH]c2n1 | 1609334 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][NH1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c2c5n[nH]c2n1.c16c(F)cccc1F.N45.C46 |
COc1ccc(F)c(NC(=O)NCc2csc(N(C)C)n2)c1 | 1310978 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c15ccc(F)c8c1.c19csc7n1.C34=O.N7(C)C.CO5.N38.N46.C69 |
Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(N)=O)c(C)o1 | 123876 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc7c(C)o1.c16ccccc18.C5C4=O.C37=O.C8(N)=O.O35.N46 |
CC(C)(O)CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1 | 944492 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c15ccc(S(C)(=O)=O)cc1.N14CCN3CC1.CC(C)(O)C4.C35=O |
CCn1nnnc1SC(C)C(=O)Nc1ccc2c(c1)CCC2 | 287020 | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.n16nnnc17.C4(C)C3=O.CC6.S47.N35 |
CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1C | 40949 | [C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1][C] | c15ccc(S4(=O)=O)cc1.n17ncc6c1C.C36=O.CC7.N35.N4C |
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc2c(c1)OCCO2 | 122107 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.c14ccc2cn[nH]c2c1.N34 |
CC(C)COc1ccc(C(=O)CN2CCC(=O)CC2)cc1 | 1582926 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc6cc1.N15CCC(=O)CC1.CC(C)C3.C6(=O)C5.O34 |
COc1ccc(CC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 | 182760 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16cnc2c(cnn27)c1.c15ccc8cc1.C8C4=O.C7(C)C.CO5.N46 |
CNC(=O)CN1CCN(C(=O)Nc2ccccc2Cl)CC1 | 1189808 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N16CCN4CC1.c17ccccc1Cl.C3(=O)C6.C45=O.CN3.N57 |
CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F | 44795 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | CC1C(=O)Nc2ccccc2N13.c14ccc(F)cc1F.C34=O |
CC(CCCO)NC(=O)N(Cc1cccs1)C1CC1 | 1315703 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | CC4CCCO.c17cccs1.C23=O.N356.C16CC1.N24.C57 |
Cc1noc(C2COCC3CN(C(=O)Cc4ccsc4)CC32)n1 | 1489342 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][Ring1][P][=N][Ring2][Ring1][=Branch1] | C17COCC2CN5CC12.Cc1noc7n1.c16ccsc1.C5(=O)C6 |
CCCCN(CCCC)C(=O)c1cnc(C)nc1N | 1137923 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | c15cnc(C)nc1N.CCCC3.C4CCC.N234.C25=O |
CCOC(=O)CN(C(=O)c1ccc(C(C)C)cc1)C(C)C | 499838 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C] | c17ccc8cc1.C2(=O)C5.N356.C37=O.C8(C)C.C6(C)C.CC4.O24 |
CC(=O)NCCCNS(=O)(=O)c1ccccc1F | 436739 | [C][C][=Branch1][C][=O][N][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S5(=O)(=O)c1ccccc1F.C3CC4.CC2=O.N23.N45 |
CNC(=O)C1CN(C(=O)c2ccc(C)cc2)c2ccccc2O1 | 162040 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | C15CN4c2ccccc2O1.c16ccc(C)cc1.C35=O.C46=O.CN3 |
COCCN(Cc1cccs1)C(=O)Nc1cccnc1 | 378862 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccnc1.c18cccs1.C4C5.N256.C23=O.CO4.C68.N37 |
CCCN(CCO)C(=O)Nc1cccc(C(F)(F)F)c1 | 639339 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc7c1.C7(F)(F)F.CCC4.N245.C5CO.C23=O.N36 |
Cc1ccc(CNC(=O)c2ccc3nnnn3c2)o1 | 1573322 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][O][Ring2][Ring1][C] | c16ccc2nnnn2c1.Cc1ccc7o1.C46=O.C57.N45 |
CC(C)(CNC(=O)CCc1ccncc1)c1ccncc1 | 1412983 | [C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccncc1.c14ccncc1.CC4(C)C3.C2(=O)CC5.N23 |
Cc1nc2c(c(=O)n1C)CCN(Cc1cnc(C(C)C)nc1)CC2 | 1856946 | [C][C][=N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | Cc1nc2c(c(=O)n1C)CCN3CC2.c15cnc4nc1.C4(C)C.C35 |
CC(CC(=O)c1cccs1)NC(=O)Cc1noc2ccccc12 | 1463724 | [C][C][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16noc2ccccc12.CC4CC5=O.c15cccs1.C3(=O)C6.N34 |
O=S(=O)(Nc1ccccc1)c1c[nH]c2ncccc12 | 1658639 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | O=S3(=O)c1c[nH]c2ncccc12.c14ccccc1.N34 |
Nn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1 | 820302 | [N][N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Nn1c6nnc17.c17ccncc1.C4C3=O.C15CC1.S46.N35 |
CS(=O)(=O)N1CCCC12CCCN(C(=O)C1CC1)C2 | 1513669 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | N14CCCC12CCCN3C2.CS4(=O)=O.C35=O.C15CC1 |
COc1cc(C)c(S(=O)(=O)c2ccc(N)cc2)cc1C | 710701 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C] | c13cc(C)c(S(=O)(=O)c2ccc(N)cc2)cc1C.CO3 |
COCC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C | 1815641 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][S][C] | N14CCN6C(=O)C1C.c16ccc2c(c1)OCO2.C5C4=O.CO5 |
Cc1cc(Cn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)no1 | 148692 | [C][C][=C][C][Branch2][Ring1][=C][C][N][N][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=N][O][Ring2][Ring1][=Branch1] | n15nc(C)c(S4(=O)=O)c1C.Cc1cc6no1.N14CCCCC1.C56 |
CC1CN(C(=O)c2ccc(SCc3cccnc3)cc2)C(C)CO1 | 638234 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4C(C)CO1.c16ccc8cc1.c17cccnc1.C46=O.S58.C57 |
CNC(=O)NCC(=O)N1CCCC1C1CCCC1 | 1336387 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | N14CCCC16.C16CCCC1.C5C4=O.C23=O.CN2.N35 |
CNC(=O)C1CC(=O)N(c2cccc3ccccc23)C1 | 606178 | [C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] | c16cccc2ccccc12.C15CC(=O)N6C1.C45=O.CN4 |
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)cs2)cc1 | 164563 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16nc(C)cs1.C4CC3=O.N45.N36 |
CCOc1ccc(Br)cc1CNn1nnnc1N | 157423 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][N][N][=N][N][=C][Ring1][Branch1][N] | c13ccc(Br)cc14.C4Nn1nnnc1N.CC2.O23 |
COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2Cl)cn1C | 1600327 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=C][N][Ring1][P][C] | c16cc(S4(=O)=O)cn1C.c15ccc(C)cc1Cl.C36=O.CO3.N45 |
Cc1nn(C)c(C)c1C(C)NC(=O)NCc1ccsc1 | 1835762 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1] | Cc1nn(C)c(C)c16.c17ccsc1.C46C.C23=O.N24.N35.C57 |
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)c(C)c2)c1C | 1783020 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C] | c17c(C)[nH]c6c1C.c18ccc(F)c(C)c1.C37=O.C46=O.CO3.N45.C58 |
COc1ccc(C2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)cc1 | 185224 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc(C2CC(=O)Nc3[nH]nc6c32)cc1.c16ccccc1.CO5 |
Cc1cc(C)cc(CSc2nnc(N3CCOCC3)n2C)c1 | 448792 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1cc6cc(C)c1.c17nnc5n1C.N15CCOCC1.C46.S47 |
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)Cc1ccsc1 | 1478386 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | Cc1nc7sc15.c17ncccn1.c16ccsc1.C4(C)C6.C35=O.N34 |
O=C(NC1CCCCCC1)C1CCN(c2cnccn2)CC1 | 1600182 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C15CCCCCC1.C16CCN4CC1.c14cnccn1.O=C36.N35 |
C=CCNC(=O)N1CCN(CC(=O)N2CCCCC2C)CC1 | 1065615 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][S] | N14CCN7CC1.N15CCCCC1C.C7C5=O.C=CC6.C34=O.N36 |
Cc1c[nH]c(=O)nc1SCc1ccc(Cl)cc1 | 199487 | [C][C][=C][NH1][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1c[nH]c(=O)nc14.c13ccc(Cl)cc1.S24.C23 |
c1cncc(CN2CCOCC2c2csc(N3CCCC3)n2)c1 | 1514068 | [C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | N14CCOCC17.c1cncc6c1.c17csc5n1.N15CCCC1.C46 |
O=C(Cn1cnc2ccsc2c1=O)Nc1cccc(Cl)c1 | 1787058 | [O][=C][Branch1][S][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n15cnc2ccsc2c1=O.c14cccc(Cl)c1.O=C3C5.N34 |
Cc1cc(C)c(NC(=O)Cc2ccc(-n3cccn3)cc2)c(C)n1 | 1561434 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(C)n1.c16ccc7cc1.n17cccn1.C4(=O)C6.N45 |
CN(c1ccccc1)c1ccccc1C(=O)NCCC(N)=O | 1021169 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O] | c15ccccc16.c14ccccc1.C3CC(N)=O.CN45.C26=O.N23 |
COCCC(=O)N1CC(CCN2CCCC2=O)c2ccccc21 | 1895186 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | N13CC(CC5)c2ccccc21.N15CCCC1=O.C4CC3=O.CO4 |
NC(=O)c1c[nH]c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1 | 1076468 | [N][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | N14CCN5CC1.C=8c1ccccc1.c17c[nH]c6c1.NC7=O.C46=O.C5C=8 |
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccncc1 | 1789134 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c(=O)[nH]c2ccccc2c1=O.c16ccncc1.O=C3CC5.N34.C46 |
Cn1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cn1 | 1803547 | [C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P][C][=N][Ring2][Ring1][Branch2] | c17cc2ccccc2o1.N15CCN6CC1.Cn1cc8cn1.C58=O.C67=O |
Cn1cc(S(=O)(=O)NCC(O)C2CC2)cc1C(N)=O | 971944 | [C][N][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][C][Branch1][C][N][=O] | Cn1cc(S4(=O)=O)cc15.C3C6O.C16CC1.C5(N)=O.N34 |
CCC(CCO)NS(=O)(=O)c1ccc(F)c(F)c1 | 1367017 | [C][C][C][Branch1][Ring2][C][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(F)c(F)c1.CCC2CCO.N23 |
CNC(=O)NCC(=O)N(C)CCc1ccccc1OC | 1376441 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c18ccccc15.C6C4=O.C23=O.N47C.C7C8.CN2.N36.O5C |
COc1cccc(NC(=O)c2cc(C)c(C)s2)c1 | 369461 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring1][S] | c14cccc5c1.c16cc(C)c(C)s1.C36=O.CO4.N35 |
COc1ccc(COC(=O)C(N)c2ccccc2)cc1F | 710055 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c15ccc6cc1F.c17ccccc1.C3(=O)C7N.CO5.C46.O34 |
Cc1ccc(C)c(NC2C(=O)Nc3ccc(F)cc32)c1 | 321321 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | N4C1C(=O)Nc2ccc(F)cc21.Cc1ccc(C)c4c1 |
CN(Cc1ccncc1)C(=O)c1nc(N)ccc1Cl | 722039 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c14nc(N)ccc1Cl.c15ccncc1.CN23.C24=O.C35 |
Cc1ccn2c(=O)c(-c3nc(-c4cccs4)no3)cnc2c1 | 431032 | [C][C][C][=C][N][C][=Branch1][C][=O][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccn2c(=O)c6cnc2c1.c16nc5no1.c15cccs1 |
O=C(COc1cc(F)ccc1F)N(CC(F)(F)F)C1CC1 | 991691 | [O][=C][Branch1][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c14cc(F)ccc1F.C5C(F)(F)F.O=C2C3.N256.C16CC1.O34 |
C=CCCCN(C)C(=O)Nc1cccc(COC)c1 | 1150826 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2] | c16cccc7c1.C=CCCC5.N25C.C23=O.N36.C47.O4C |
COc1ccc(SCC(=O)Nc2nnc(-c3cccnc3)o2)cc1 | 204238 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c17nnc9o1.c19cccnc1.C6C4=O.CO5.S68.N47 |
CN(C)c1ccc(C(=O)NCC2COCCO2)cc1F | 1662128 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][S][F] | c15ccc6cc1F.C17COCCO1.CN5C.C36=O.N34.C47 |
COc1ccccc1CCNC(=O)C(c1cccc(C)c1)N(C)C | 1451375 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c13ccccc16.c17cccc(C)c1.C2(=O)C57.C6C4.N5(C)C.CO3.N24 |
Cc1ccc(-n2ccnc2)c(C(=O)N(C)CCc2ccc(F)cc2)c1 | 1070617 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | Cc1ccc7c5c1.c16ccc(F)cc1.n17ccnc1.C35=O.N34C.C4C6 |
Cc1nc(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)c(C)s1 | 1483228 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | N14CCC7(O)CC1.Cc1nc6c(C)s1.C7(F)(F)F.C34=O.C56.N35 |
CNC(=O)c1cccc(OC(=O)c2c(-c3ccccc3)noc2C)c1 | 1823179 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17cccc6c1.c18c9noc1C.c19ccccc1.C57=O.C48=O.CN5.O46 |
CC(C)C(=O)N1CCC(c2[nH]ncc2-c2ccncc2)CC1 | 224727 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCC4CC1.c14[nH]ncc15.c15ccncc1.CC(C)C3=O |
CSc1ccccc1C(=O)Nc1cc(C)nn1C | 254461 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c15ccccc14.c13cc(C)nn1C.C24=O.CS5.N23 |
Cc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1C | 276877 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][C] | Cc1cccc6c1C.N14CCN5CC1.c15ccccc1F.C46=O |
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cnc(C)cn1 | 1690267 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c17ccc2c(c1)OCO2.c16cnc(C)cn1.N345.C36=O.CC4.C57 |
CCc1ccccc1NC(=O)NCC(=O)N(CC)Cc1ccccc1 | 901658 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc18.c1%10ccccc1.C5C4=O.C23=O.N467.CC9.N28.N35.C6C.C7%10 |
CC(Oc1cccc(Cl)c1)C(=O)Oc1cccc(C(N)=O)c1 | 638537 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c14cccc(Cl)c1.c15cccc6c1.CC3C2=O.C6(N)=O.O34.O25 |
Cc1ccc(-c2csc3ncnc(NCCCO)c23)c(C)c1 | 328978 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][=N][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=C][Ring1][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16csc2ncnc5c12.Cc1ccc6c(C)c1.C4CCO.N45 |
CCOC1CCCN(C(=O)c2cc(N)cc(N)c2)C1 | 569593 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][N][=C][Ring1][Branch2][C][Ring1][S] | c16cc(N)cc(N)c1.C15CCCN3C1.C36=O.CC4.O45 |
COC(=O)c1ccc(NCC(=O)Nc2ccc(CC#N)cc2)cc1 | 1615257 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.c17ccc9cc1.C5C4=O.C38=O.C9C#N.CO3.N56.N47 |
COc1ccc(CNC(=O)N2Cc3cncnc3C2)cc1OC | 1525291 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | N15Cc2cncnc2C1.c16ccc9cc17.C45=O.CO6.C89.N48.O7C |
CC(C)Oc1ccc(NC(=O)c2nccc3c(N)cccc23)cc1 | 1530344 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18nccc2c(N)cccc12.c16ccc7cc1.CC5C.C48=O.O56.N47 |
Cc1ccc(Cl)cc1NC(=O)NC(C)c1c(C)noc1C | 1875963 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1ccc(Cl)cc15.c16c(C)noc1C.C23=O.C46C.N25.N34 |
Cc1n[nH]c2ncc(C(=O)NC(C)C(C)(C)c3ccccc3)cc12 | 1882855 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1n[nH]c2ncc6cc12.C5(C)C7(C)C.c17ccccc1.C46=O.N45 |
Cc1ccc(NC(=O)NCC(=O)NC(C)(C)C)cc1F | 652922 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][F] | Cc1ccc7cc1F.C5C4=O.C6(C)(C)C.C23=O.N27.N35.N46 |
CNS(=O)(=O)CC(=O)N(Cc1ccco1)c1ccc(F)cc1 | 1900153 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)CC2=O.c15ccc(F)cc1.c16ccco1.N235.CN4.C36 |
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