SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C | 1793145 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | c13ccc(S5(=O)=O)c(C)c1C.n16ccnc1.C4CC6.CO3.N45 |
c1ccc(Oc2ccc(CNc3ncn[nH]3)cc2)cc1 | 1264835 | [C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c1ccc4cc1.c17ncn[nH]1.O45.C68.N67 |
O=C(CN1CCc2ccccc21)NCC1COCCO1 | 682540 | [O][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][O][C][C][O][Ring1][=Branch1] | N14CCc2ccccc21.C16COCCO1.O=C3C4.N35.C56 |
Cc1cc(C)n(-c2ccc(C(=O)NC(C)CO)cc2)n1 | 1554915 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][Ring1][=N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n6n1.c16ccc5cc1.C4(C)CO.C35=O.N34 |
CN(C)c1ccc(C#CCNC(=O)COc2cccnc2)cc1 | 1753866 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc(C#CC6)cc1.c15cccnc1.C3(=O)C4.CN7C.N36.O45 |
Cc1sc2ncnc(SCCC(=O)Nc3cn[nH]c3)c2c1C | 863316 | [C][C][S][C][=N][C][=N][C][Branch1][S][S][C][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc7c2c1C.C5CC4=O.c16cn[nH]c1.S57.N46 |
CCn1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)n1 | 1613235 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][C] | c15nc2c(Cl)cccc2s1.n17ccc6n1.C46=O.CC7.N45 |
CCn1c2ccccc2c2cc(CNC(C)C(N)=O)ccc21 | 740564 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][C][N][C][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2] | n15c2ccccc2c2cc6ccc21.C4(C)C(N)=O.CC5.C36.N34 |
CCC(C)NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1 | 90196 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][S] | c19ccc5c6c1.C18CC(=O)N9C1.CCC7C.C34=O.N37.N48.O5C.O6C |
COC(=O)CCN(CC(C)C)C(=O)c1cnc2ccc(C)cn12 | 1384678 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17cnc2ccc(C)cn12.C3(=O)CC5.C6C(C)C.N456.C47=O.CO3 |
COc1ccc(NC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 | 395672 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c1%10ccc(F)cc1.c18cnn9c1.C45=O.CO6.N47.N58.C9%10 |
CC(C)n1ncc2cc(C(=O)N3CCCC(n4cncn4)C3)cnc21 | 1880241 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n17ncc2cc6cnc21.N15CCCC8C1.n18cncn1.CC7C.C56=O |
CS(=O)(=O)c1ccc(C(=O)NCCc2cc3ccccc3o2)cc1 | 1019978 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc6cc1.c17cc2ccccc2o1.C46=O.C5C7.N45 |
Cc1cccc(OCCCNC(=O)Cc2cn3ccsc3n2)c1 | 371012 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c18cn2ccsc2n1.Cc1cccc6c1.C5CC7.C4(=O)C8.O56.N47 |
CC(=O)c1ccc(OCCCC(=O)Nc2c(C)cc(C)nc2C)cc1 | 1539123 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c16c(C)cc(C)nc1C.c17ccc5cc1.C4CCC3=O.CC7=O.O45.N36 |
Cc1cc(NC(=O)NCc2ccccc2OC(F)(F)F)no1 | 644430 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Branch1] | c18ccccc15.Cc1cc7no1.O5C(F)(F)F.C34=O.N37.N46.C68 |
CC1CCCC(C)N1C(=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1 | 964808 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] | CC1CCCC(C)N13.c16ccc(F)c(F)c1.C15CN4C1.C35=O.C46=O |
COc1ccc(-c2nc3c4ccccc4n(CCC#N)c(=O)n3n2)cc1 | 403363 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][Ring1][#C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c17nc2c3ccccc3n6c(=O)n2n1.c15ccc7cc1.C6CC#N.CO5 |
CS(=O)(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 | 513916 | [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c13ccc4cc1.c15ccc(F)cc1.CS(=O)(=O)O3.C45=O |
N#CCS(=O)(=O)NCC1(c2cccc(C(F)(F)F)c2)CCC1 | 1464958 | [N][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][=C] | c17cccc6c1.N#CCS4(=O)=O.C157CCC1.C6(F)(F)F.N34.C35 |
CC(NC(=O)CCc1ccncc1)c1cccc(N2CCCC2)c1 | 1309079 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c16cccc5c1.c17ccncc1.C3(=O)CC7.N15CCCC1.CC46.N34 |
CCn1nc(C(=O)Nc2ccc(Br)cc2)ccc1=O | 217203 | [C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14ccc(Br)cc1.C35=O.CC6.N34 |
CCCCCOC(=O)Cn1c(=O)oc2ccccc21 | 53762 | [C][C][C][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.CCCCC4.C3(=O)C5.O34 |
Cc1cc(C)cc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c1 | 1880342 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1cc6cc(C)c1.N15CCN4CC1.C4(=O)C(C)(C)C.C3(=O)C5C.N36 |
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCC1 | 1826924 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | c18cc5ccc16.N15CCOCC1.C17CCC1.C38=O.C47=O.CO3.N46 |
CCSc1ncc(Cl)c(C(=O)NCCCn2ccnc2)n1 | 394387 | [C][C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][C] | c18ncc(Cl)c6n1.n17ccnc1.C4CC7.C36=O.CC5.S58.N34 |
Cc1nc(COc2ccc(C(=O)NC(C)C3CCCO3)cc2)no1 | 530987 | [C][C][=N][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] | c16ccc8cc1.Cc1nc%10no1.C19CCCO1.C48=O.C79C.C5%10.O56.N47 |
CCc1nc2n(n1)CCCC2NC1CCCN(c2ccccc2)C1=O | 1905586 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | c14nc2n(n1)CCCC2N3.C13CCCN5C1=O.c15ccccc1.CC4 |
O=C(CCc1c(F)cccc1F)N1CCN(C2CCCC2O)CC1 | 1697368 | [O][=C][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][O][C][C][Ring1][N] | c15c(F)cccc1F.N13CCN4CC1.C14CCCC1O.O=C3CC5 |
CCCc1cc(C(=O)N2CCCC2Cn2cc(C)cn2)[nH]n1 | 990622 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring1] | c17cc4[nH]n1.N13CCCC16.n15cc(C)cn1.CCC7.C34=O.C56 |
O=C(Cc1ccsc1)Nc1ccccc1C(=O)NC1CCCC1 | 367638 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c14ccccc16.c17ccsc1.C15CCCC1.O=C2C7.C36=O.N24.N35 |
CNC(=O)c1ccc(NC(=O)N2CCc3sccc3C2)c(C)c1 | 1655953 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | N16CCc2sccc2C1.c18ccc7c(C)c1.C48=O.C56=O.CN4.N57 |
Cc1cccc(OCCCC(=O)NCc2ccc3c(c2)OCO3)c1 | 144971 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCO2.Cc1cccc6c1.C5CCC4=O.O56.N47.C78 |
CC(C)CNC(=O)c1nnc2oc3ccccc3n12 | 1706655 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c16nnc2oc3ccccc3n12.CC(C)C5.C46=O.N45 |
CNC(=O)c1ccc(C(=O)N(C)C)cc1OC1CC1 | 1475095 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][O][C][C][C][Ring1][Ring1] | c16ccc7cc15.C26=O.C37=O.N3(C)C.C14CC1.CN2.O45 |
CC(C)(C)c1ccc(NC(=O)Nc2cc(-n3cncn3)ncn2)cc1 | 1927543 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18ccc7cc1.c16cc9ncn1.n19cncn1.CC8(C)C.C45=O.N47.N56 |
Cc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1 | 1769959 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc(S4(=O)=O)cc1.C15CC2CCC1C2.N45 |
COc1ccc(CNC(=O)C(C)Sc2nc(C)cc(N)n2)cc1 | 149232 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18nc(C)cc(N)n1.c14ccc7cc1.C3(=O)C6C.CO4.C57.N35.S68 |
COCc1nc(-c2cccc(N3CCCC3=O)c2)cs1 | 803452 | [C][O][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=C][S][Ring1][P] | c17cccc6c1.c15nc7cs1.N16CCCC1=O.CO4.C45 |
CN(C(=O)CCc1nc2ccccc2[nH]1)C1CCCCC1 | 213681 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c15nc2ccccc2[nH]1.C14CCCCC1.C3(=O)CC5.CN34 |
CCCCCNC(=O)c1cc2cnn(CC)c2nc1N | 1711150 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][N][=C][Ring1][O][N] | c15cc2cnn6c2nc1N.CCCCC4.C35=O.N34.C6C |
CCC(NC(=O)c1csc(C)n1)c1cccs1 | 682565 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c14csc(C)n1.c15cccs1.CCC35.C24=O.N23 |
CCC(CC)N(CCO)C(=O)c1cccc(N)c1 | 570444 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(N)c1.CCC3CC.N234.C4CO.C25=O |
Cc1csc(-c2cccc(NC(=O)N(C)Cc3cnn(C)c3)c2)n1 | 988560 | [C][C][=C][S][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c19cccc7c1.Cc1csc9n1.c18cnn(C)c1.C45=O.N56C.N47.C68 |
CN1C(=O)CCC2(CNS(=O)(=O)c3cccc(F)c3)CCCC12 | 1574428 | [C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][=Branch1][Ring1][P] | CN1C(=O)CCC26CCCC12.S5(=O)(=O)c1cccc(F)c1.C46.N45 |
Cc1ccsc1CN1CCNC(=O)C1C(C)C | 1440050 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C] | N12CCNC(=O)C13.Cc1ccsc14.C3(C)C.C24 |
O=C(c1ccsc1)N1CCC2(CC(Nc3cccnc3)CO2)C1 | 1514227 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][N][C][Ring1][S] | N14CCC2(CC6CO2)C1.c15cccnc1.c17ccsc1.O=C47.N56 |
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccc(Br)cc1 | 1697246 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.c14cc6n[nH]1.c16ccncc1.O=C35.N34 |
CC1CCC(NS(=O)(=O)Cc2ccccc2)CC1 | 183879 | [C][C][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | CC1CCC4CC1.c15ccccc1.S3(=O)(=O)C5.N34 |
Cc1cc(C)cc(CCC(=O)NCc2nccc(N)n2)c1 | 1925845 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1cc6cc(C)c1.c15nccc(N)n1.C6CC3=O.N34.C45 |
Cc1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)cc1C | 1119139 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c16nc(C)c(C)s1.C46(C)C.C35=O.N34 |
Cc1noc(C)c1CNc1ccc(C(=O)Nc2ccccc2)nn1 | 1019697 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C] | Cc1noc(C)c18.c15ccc7nn1.c16ccccc1.C37=O.C48.N45.N36 |
COc1ccc(CN2CC(C)OCC2C)cc1OCCCC#N | 1420093 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][#C][O][C][C][C][C][#N] | c14ccc7cc15.N16CC(C)OCC1C.C3CCC#N.CO4.C67.O35 |
Cc1ccccc1NC(=O)C(C)Sc1nnnn1-c1ccccc1 | 78358 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c16nnnn15.c15ccccc1.C2(=O)C3C.N24.S36 |
COCC(NC(=O)c1cc(Br)ccc1F)C(N)=O | 1325156 | [C][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=O] | c15cc(Br)ccc1F.C3C4C(N)=O.C25=O.CO3.N24 |
CC(C)(C)C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 | 442099 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c15nc2ccccc2[nH]1.N14CCCC5C1.CC(C)(C)C4=O |
Cc1cc2ccccc2n2c(=O)n(CC(=O)N(C(C)C)C(C)C)nc12 | 223784 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Branch2][Ring1][S] | Cc1cc2ccccc2n2c(=O)n6nc12.C6C3=O.N345.C4(C)C.C5(C)C |
O=C(NCCn1nnn(-c2ccccc2)c1=O)C1CCC1 | 1699087 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][C][C][Ring1][Ring2] | n16nnn7c1=O.c17ccccc1.C15CCC1.O=C35.C4C6.N34 |
O=S(=O)(NCc1ccoc1)c1ccc(F)cc1 | 612203 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(F)cc1.c14ccoc1.N23.C24 |
CNC(=O)c1cc(Cl)ccc1NC(=O)c1cc(C(N)=O)cs1 | 739962 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | c16cc(Cl)ccc14.c15cc7cs1.C26=O.C35=O.C7(N)=O.CN2.N34 |
Cc1ncc(C(=O)NCCNC(=O)c2ccoc2)s1 | 881375 | [C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][S][Ring2][Ring1][C] | Cc1ncc7s1.c18ccoc1.C37=O.C5C6.C48=O.N35.N46 |
O=C(COc1ccc(F)cc1)Nc1noc(-c2cccs2)n1 | 282631 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15ccc(F)cc1.c16noc7n1.c17cccs1.O=C3C4.O45.N36 |
COCCNC(=O)NC(C)c1ccc(-n2ccnc2C)cc1 | 1727468 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][N] | c18ccc9cc1.n19ccnc1C.C5C6.C34=O.C78C.CO5.N36.N47 |
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl | 1790686 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | Cc1[nH]c(=O)[nH]c(=O)c14.c13cccc(Cl)c1Cl.C4CC2=O.N23 |
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1c(C)noc1C | 608325 | [C][C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cc2c(C)cc(=O)oc2cc14.c16c(C)noc1C.C3(=O)C6.CC5.O34 |
O=C(Nc1nnc(C2CC2)s1)c1cccnc1N1CCCCC1 | 519758 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16cccnc15.c14nnc7s1.N15CCCCC1.O=C36.C17CC1.N34 |
COC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21 | 331362 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C] | n14c(=O)c2cccn2c2ccc(F)cc21.C3(=O)CC4.CO3 |
CCN(C(=O)CCCS(=O)(=O)N1CCCC1)c1cccc(F)c1 | 1755319 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)CCCS4(=O)=O.c15cccc(F)c1.N14CCCC1.N235.CC3 |
COCCCNC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1 | 808808 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c18cc2c(F)cccc2s1.C5CC6.C3(=O)C7.N47C.C48=O.CO5.N36 |
Cc1cc2c(cc1Br)N(Cc1n[nH]c(=O)[nH]1)CCC2 | 1320730 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][C][Ring1][S] | Cc1cc2c(cc1Br)N3CCC2.c14n[nH]c(=O)[nH]1.C34 |
CC(=O)N1CCc2cc(C(=O)OCc3ccc(C#N)cc3)ccc21 | 410743 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N15CCc2cc7ccc21.c18ccc(C#N)cc1.CC5=O.C47=O.O46.C68 |
COC1CCCN(C(=O)c2cc3ccccc3n2C)C1 | 1113035 | [C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c16cc2ccccc2n1C.C15CCCN4C1.C46=O.CO5 |
CC(OC(=O)c1ccc(O)cc1)C(=O)c1ccccc1 | 73187 | [C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(O)cc1.c15ccccc1.CC3C5=O.C24=O.O23 |
COC(=O)N1CCCC(C(=O)N2C(C)CCCC2c2ccccc2)C1 | 1219071 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | N15C7CCCC1C.N14CCCC6C1.c17ccccc1.C34=O.C56=O.CO3 |
Cc1noc(C)c1CCC(=O)N1CCN(Cc2cccc(F)c2)CC1 | 1697001 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | Cc1noc(C)c15.N13CCN4CC1.c16cccc(F)c1.C5CC3=O.C46 |
CN(C)C(=O)C1CCCN1c1cc(F)ccc1N | 729996 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N] | c13cc(F)ccc1N.C14CCCN13.CN2C.C24=O |
Cc1nc(N2CCC(C(=O)NCCCOC(C)C)CC2)sc1C | 1459234 | [C][C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][C][Ring1][S][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc7sc1C.N17CCC8CC1.C6CC4.C38=O.C5(C)C.N36.O45 |
CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)[nH]n2)cc1 | 241932 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.c18ccc(C)cc1.c16cc8[nH]n1.CC7=O.C46=O.N45 |
O=C(c1ccc(F)cc1F)N1CC(c2nc(-c3ccco3)no2)C1 | 1520670 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][=C] | c15ccc(F)cc1F.c17nc6no1.N14CC7C1.c16ccco1.O=C45 |
Nc1cc(-c2ccco2)nn(CC(=O)Nc2ccccc2Cl)c1=O | 303867 | [N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][=Branch1][=O] | Nc1cc6nn5c1=O.c14ccccc1Cl.c16ccco1.C5C3=O.N34 |
O=C(Cc1nnc(-c2cnccn2)o1)Nc1cc(Cl)ccc1F | 870834 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][O][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c14cc(Cl)ccc1F.c15nnc6o1.c16cnccn1.O=C3C5.N34 |
Cc1ccccc1CN(C)C(=O)NCc1cc(=O)[nH]c2ccccc12 | 1282226 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18cc(=O)[nH]c2ccccc12.Cc1ccccc17.N35C.C34=O.C57.N46.C68 |
CCCn1nnnc1Cn1c(=O)c(C(F)(F)F)nc2ccccc21 | 437802 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n14c(=O)c6nc2ccccc21.n13nnnc15.C6(F)(F)F.CCC3.C45 |
CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)nn2)CC1 | 1502114 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=C] | C3(=O)CCC4=O.N14CCC7CC1.c16ccc(C)nn1.CC5.O35.O67 |
CC(CNC(=O)CCC(=O)c1ccc(Cl)cc1)N1CCOCC1 | 634913 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)CCC5=O.c15ccc(Cl)cc1.N13CCOCC1.CC3C4.N24 |
O=C1OCCN1Cc1sccc1Br | 586224 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][S][C][=C][C][=Ring1][Branch1][Br] | O=C1OCCN12.c13sccc1Br.C23 |
CC(=O)N(C)Cc1cccc(NC(=O)CCn2cncn2)c1 | 1807834 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][S] | c18cccc6c1.C4(=O)CC7.n17cncn1.CC3=O.N35C.C58.N46 |
CC(O)CN1CCN(CC(=O)NCCc2ccc(Cl)cc2)CC1 | 952969 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17ccc(Cl)cc1.CC(O)C4.C5C3=O.C6C7.N36 |
CC(C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21 | 1794301 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCn2cnnc2C1.n14nnc2ccccc21.CC4C3=O |
O=C(Cc1ccccn1)N1Cc2ccnn2CC(COCC2CC2)C1 | 1510878 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S] | N13Cc2ccnn2CC7C1.c16ccccn1.O=C3C6.C18CC1.C47.O45.C58 |
CC(C)CN(CC#Cc1ccccc1)C(=O)CCNS(C)(=O)=O | 752214 | [C][C][Branch1][C][C][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | C4C#Cc1ccccc1.C2(=O)CC5.CC(C)C3.S6(C)(=O)=O.N234.N56 |
Cc1noc(C)c1CN(C)C(=O)C1(c2cccc(Cl)c2)CCC1 | 635140 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][O] | Cc1noc(C)c16.c17cccc(Cl)c1.C157CCC1.N34C.C35=O.C46 |
CC(=O)N(CCc1ccccc1)CC(=O)NC(C)c1c(C)noc1C | 1386033 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c18c(C)noc1C.c17ccccc1.C5C3=O.CC2=O.N245.C4C7.C68C.N36 |
Cc1ccccc1CNC(=O)CNc1cccc(C(N)=O)c1C | 764432 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C] | c15cccc6c1C.Cc1ccccc17.C2(=O)C4.C6(N)=O.C37.N23.N45 |
CN(CCC#N)C(=O)CSc1nnnn1C1CC1 | 240759 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16nnnn15.C3CC#N.C2(=O)C4.CN23.C15CC1.S46 |
CC(O)CNC(=O)C(C)Oc1ccc(F)cc1Br | 1758022 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c14ccc(F)cc1Br.C2(=O)C3C.CC(O)C5.N25.O34 |
O=C(Cc1ccc(O)cc1)N1CCN(CCO)CC1 | 458491 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccc(O)cc1.N12CCN3CC1.O=C2C4.C3CO |
Nc1nccc(C2CCCN(c3ncccn3)C2)n1 | 1698573 | [N][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][C] | Nc1nccc5n1.C15CCCN4C1.c14ncccn1 |
CC(CNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1 | 153176 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c16ccccc1.CC6C4.C3(=O)C5.N34 |
COc1ccc(C2C3=C(COC3=O)Nc3[nH]nc(C)c32)c(OC)c1 | 1620485 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][N][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14ccc(C2C3=C(COC3=O)Nc3[nH]nc(C)c32)c5c1.CO4.O5C |
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