SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ccc(NC(=O)NCC(=O)Nc2ccccc2)cc1 | 629499 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc9cc1.c1%10ccccc1.C8C5=O.C34=O.CC6.O67.N39.N48.N5%10 |
CC1OCOC1C1OCOCC1OC(=O)c1ccccc1 | 292015 | [C][C][O][C][O][C][Ring1][Branch1][C][O][C][O][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1OCOC1C1OCOCC13.c14ccccc1.C24=O.O23 |
CSc1cccc(NC(=O)c2ccc(-c3nnc(C)o3)cc2)c1 | 1105995 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c17cccc5c1.c16ccc8cc1.c18nnc(C)o1.C46=O.CS7.N45 |
CCN(CC)C(=O)CCC1CCN(c2ncccc2F)CC1 | 1487190 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | C17CCN6CC1.c16ncccc1F.C3(=O)CC7.N345.CC4.C5C |
CC(=O)Nc1nc(C)c(-c2cccc(Br)c2)s1 | 796305 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][=N] | c14nc(C)c5s1.c15cccc(Br)c1.CC3=O.N34 |
COc1cc(C)c(C2NCCN(C)C2=O)cc1C(C)(C)C | 1120953 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C] | c13cc(C)c5cc14.C15NCCN(C)C1=O.C4(C)(C)C.CO3 |
Cc1cc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c(C)s1 | 761057 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1cc7c(C)s1.c16ccc8cc1.C5C(C)C.C37=O.C48=O.N36.N45 |
CNC(=O)NCC(=O)NCc1ccnc(OCC(F)(F)F)c1 | 1336165 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | c19ccnc6c1.C5C(F)(F)F.C7C4=O.C23=O.CN2.N37.N48.C89.O56 |
Cc1noc(C)c1CC(=O)N(C)CCOc1ccc(Cl)cc1 | 1830352 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1noc(C)c16.c14ccc(Cl)cc1.C6C2=O.N25C.C5C3.O34 |
Cc1ccc(C(=O)Nc2cc(C#N)ccc2OC(F)F)c(C)n1 | 1111514 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c15cc(C#N)ccc14.Cc1ccc6c(C)n1.O4C(F)F.C36=O.N35 |
Cc1ccccc1C1Nc2ccccc2C(=O)N1CC1CCCO1 | 235029 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1] | C15Nc2ccccc2C(=O)N13.Cc1ccccc15.C14CCCO1.C34 |
CCC(C)(C#N)NC(=O)c1cnn(-c2ccccc2)c1 | 524803 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | CCC4(C)C#N.c15cnn6c1.c16ccccc1.C35=O.N34 |
O=C(CCNC(=O)NC1CCCCC1)NC1CCc2ccccc21 | 517252 | [O][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N3C1CCc2ccccc21.C17CCCCC1.O=C3CC6.C45=O.N46.N57 |
Cc1nc2ccc(NC(=O)c3cn(-c4ccc(F)cc4)nn3)cc2o1 | 944287 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1nc2ccc6cc2o1.c18ccc(F)cc1.c17cn8nn1.C57=O.N56 |
COc1cc(C#N)ccc1OCC(=O)C(C#N)c1nc(C)cs1 | 1617753 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c13cc(C#N)ccc14.C2C(=O)C5C#N.c15nc(C)cs1.CO3.O24 |
Cn1ccnc1C(NC(=O)c1ccsc1)c1cccc(F)c1 | 1625564 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.Cn1ccnc15.c14ccsc1.C356.C24=O.N23 |
C#Cc1cccc(NC(=O)CNC(=O)C(C)CC2CCCC2)c1 | 1070477 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | C#Cc1cccc6c1.C4(=O)C(C)C7.C17CCCC1.C3(=O)C5.N36.N45 |
c1ccc(-n2nnnc2CN2CCc3ccccc32)cc1 | 233369 | [C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N14CCc2ccccc21.c1ccc6cc1.n16nnnc15.C45 |
CC(CNC(=O)NCC(=O)NC1CC1)N1CCc2ccccc21 | 1055271 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N16CCc2ccccc21.CC6C7.C8C5=O.C34=O.C19CC1.N37.N48.N59 |
CN1CC2CCC(CC1=O)N2C(=O)Cc1c[nH]c(=O)n(C)c1=O | 916030 | [C][N][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][Branch2][=O][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O] | CN1CC2CCC(CC1=O)N23.c14c[nH]c(=O)n(C)c1=O.C3(=O)C4 |
Cc1nn(C)c2nc(NCc3nncn3C3CCCCC3)sc12 | 1472108 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2nc5sc12.c16nncn17.C17CCCCC1.N45.C46 |
Cc1csc(C(=O)NCCc2ccsc2)c1 | 682715 | [C][C][=C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][#C] | Cc1csc5c1.c16ccsc1.C35=O.C4C6.N34 |
COc1ccc(-c2nc(C(=O)NCC(C)O)cs2)cc1 | 1553662 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][=C][S][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c17nc6cs1.C5C(C)O.C36=O.CO4.N35 |
COc1ccc(OC)c(-c2cc(C)nc(N)c2C#N)c1 | 1812863 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][#N][=C][Ring2][Ring1][C] | c15cc(C)nc(N)c1C#N.c13ccc4c5c1.CO3.O4C |
O=C(Nc1cccnc1)c1ccc(NC(=O)c2cccs2)cc1 | 91100 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c15cccnc1.c17cccs1.O=C38.C47=O.N35.N46 |
Cc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)c2nc(C)oc2n1 | 1917180 | [C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc4c2nc(C)oc2n1.N14CCC5(O)CC1.c15ccc(F)cc1 |
CCOC(=O)C1CC(=O)N(c2ccccc2Cl)C1 | 614257 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | C15CC(=O)N6C1.c16ccccc1Cl.C35=O.CC4.O34 |
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)[nH]n1 | 281683 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O] | c14ccc2c(c1)OCO2.c15cc6[nH]n1.c16ccccn1.O=C35.N34 |
CN(C)C(=O)CCN1CCc2sccc2C1c1cccs1 | 531343 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | N14CCc2sccc2C1c1cccs1.C3(=O)CC4.CN3C |
CC1CCCC(CCN2CCn3c(nn(C)c3=O)C2)C1 | 1395866 | [C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][Ring2][Ring1][Ring1] | N14CCn2c(nn(C)c2=O)C1.CC1CCCC5C1.C5C4 |
CCN(CCO)C(=O)CC(O)(c1nccn1C)C(F)(F)F | 1553733 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)CC5(O)C(F)(F)F.c15nccn1C.N234.C4CO.CC3 |
CNC(=O)C(C)NC(=O)CCCc1cc(F)ccc1F | 1384754 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.C3(=O)CCC5.C2(=O)C4C.CN2.N34 |
Cc1noc(CCCC(=O)NCc2ccc(C(F)(F)F)cc2)n1 | 443278 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | c16ccc7cc1.Cc1noc5n1.C5CCC3=O.C7(F)(F)F.N34.C46 |
CN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccn1 | 1085542 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(S(=O)(=O)C(F)F)cc1.c13ccccn1.CN23.C24=O |
CC(=O)NCCCCCC(=O)Nc1ccc(Br)cc1 | 404052 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C4CCCCC3=O.c15ccc(Br)cc1.CC2=O.N24.N35 |
COc1ccc(CCNc2ocnc2C#N)cc1OC | 391436 | [C][O][C][=C][C][=C][Branch1][=N][C][C][N][C][O][C][=N][C][=Ring1][Branch1][C][#N][C][=C][Ring1][S][O][C] | c13ccc7cc14.c16ocnc1C#N.C7C5.CO3.N56.O4C |
CCc1c(CO)nnn1-c1nc(-c2ccccc2)cs1 | 844984 | [C][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c13c4nnn15.c15nc6cs1.c16ccccc1.CC3.C4O |
COc1ccc(CNCC(=O)N2CCCc3ccccc32)cc1 | 620243 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | N14CCCc2ccccc21.c15ccc8cc1.C7C4=O.CO5.C68.N67 |
CN(Cc1cccc(C#N)c1)C(=O)Nc1ccc(C#N)cc1 | 418730 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16cccc(C#N)c1.c15ccc(C#N)cc1.CN24.C23=O.C46.N35 |
COc1ccc(NC(=O)C(C)OC(=O)C2CCCCC2)cc1OC | 280021 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c16ccc8cc17.C19CCCCC1.C4(=O)C5C.C39=O.CO6.N48.O35.O7C |
CC(C)c1ccc(CNC(=O)c2nc3cccnc3n(C)c2=O)cc1 | 874850 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch1] | c16nc2cccnc2n(C)c1=O.c17ccc8cc1.CC7C.C46=O.C58.N45 |
COc1ccc(F)cc1NC(=O)c1cccc2c1OC(C)C(=O)N2 | 1445349 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16cccc2c1OC(C)C(=O)N2.c14ccc(F)cc15.C36=O.CO4.N35 |
COc1ccc(C(=O)N2CCC(N3CCNC3=O)CC2)cn1 | 763507 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | c15ccc6cn1.N14CCC7CC1.N17CCNC1=O.C46=O.CO5 |
Cc1ccc(Cc2cnc(NC(=O)Cc3c(C)noc3C)s2)cc1 | 164723 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18c(C)noc1C.c16cnc5s1.C4(=O)C8.C67.N45 |
Cc1ccsc1CN(Cc1nc(-c2ccco2)no1)C1CC1 | 879685 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][Ring1][Ring1] | Cc1ccsc16.c17nc8no1.c18ccco1.N345.C15CC1.C36.C47 |
Cc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2[nH]1 | 154153 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.Cc1nn(C)c(C)c15.C3(=O)C4C.N35.S46 |
COCC(O)CN(C)c1nc(C)c2cc3c(cc2n1)CCC3 | 920930 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][C][Ring1][Branch2] | c16nc(C)c2cc3c(cc2n1)CCC3.C4C(O)C5.N56C.CO4 |
C=C(C)CN(C)Cc1cnc(S(C)(=O)=O)n1CC1CCCO1 | 756989 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][=Branch2][C][C][C][C][C][O][Ring1][Branch1] | c16cnc(S(C)(=O)=O)n14.C15CCCO1.C=C(C)C2.N23C.C36.C45 |
CC(Sc1nncn1C)C(=O)Nc1ccc(-n2cncn2)cc1 | 610784 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.c17nncn1C.CC4C3=O.n16cncn1.S47.N35 |
Cn1cc(CCNC(=O)c2cc(Cl)c3c(c2)OCO3)cn1 | 575618 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c16cc(Cl)c2c(c1)OCO2.Cn1cc7cn1.C7C5.C46=O.N45 |
COC(=O)C(C)NC(=O)CCCc1ccc(Cl)c(Cl)c1 | 1235371 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.C3(=O)CCC5.C2(=O)C4C.CO2.N34 |
CCN(C(=O)c1nc(S(C)(=O)=O)n2ccccc12)C(C)C(C)C | 853487 | [C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=Ring1][=N][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C] | c16nc(S(C)(=O)=O)n2ccccc12.C5(C)C(C)C.N345.C36=O.CC4 |
CCCN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 | 696129 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c15ccc(Cl)c(S4(=O)=O)c1.CCC3.N23C.C25=O.N4(C)C |
O=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccccc21 | 81143 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ccc2c(c1)OCCO2.N13CCc2ccccc21.O=C3C4.S45 |
CCc1nnc2n1CCN(C(=O)c1csc(-c3cccs3)n1)C2 | 936162 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][C] | c16nnc2n1CCN4C2.c15csc7n1.c17cccs1.C45=O.CC6 |
CCC(CO)NC(=O)NC(C)c1ccc(F)c(Cl)c1 | 777397 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(F)c(Cl)c1.CCC4CO.C23=O.C56C.N24.N35 |
COC(=O)c1ccc(C(=O)Nc2c(F)cccc2-n2cccn2)cc1 | 1864574 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c15c8cccc1F.c16ccc7cc1.n18cccn1.C36=O.C47=O.CO3.N45 |
CCN(CC)C(=O)C(C)Nc1ccc(N2CCOC2=O)cc1 | 1232428 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17ccc8cc1.N18CCOC1=O.C3(=O)C6C.N345.CC4.C5C.N67 |
CSc1nsc(NC(=O)c2cccc(Cl)c2)n1 | 397554 | [C][S][C][=N][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][#C] | c15cccc(Cl)c1.c16nsc4n1.C35=O.CS6.N34 |
Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1C | 173965 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][N][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring1][P][C] | c14nn2c(=O)c(C)nnc2s1.Cc1ccc4cc1C |
Cc1ccc(C)c(-c2cc3c4n[nH]c(=O)n4ccn3n2)c1 | 908219 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][N][=Ring1][=N][=C][Ring2][Ring1][Ring2] | c15cc2c3n[nH]c(=O)n3ccn2n1.Cc1ccc(C)c5c1 |
CCC(CC)NC(=O)c1ccc(-c2nc(C)no2)cc1 | 442227 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.c16nc(C)no1.CCC4CC.C35=O.N34 |
CNC(=O)c1cccnc1NCCNC(=O)c1ccc(Cl)cc1 | 1402798 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17cccnc16.c18ccc(Cl)cc1.C27=O.C4C5.C38=O.CN2.N46.N35 |
Cc1nc(C(=O)NC(C)Cc2ccccc2Cl)cs1 | 1660292 | [C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring2][Ring1][C] | c16ccccc1Cl.Cc1nc5cs1.C4(C)C6.C35=O.N34 |
CC(NC(=O)NCCCn1cccn1)c1ccc2ccccc2c1 | 638983 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c18ccc2ccccc2c1.n17cccn1.C6CC7.CC58.C34=O.N35.N46 |
Cc1ccc(NC(=O)CN2CCSc3ccccc32)nc1 | 447375 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | N15CCSc2ccccc21.Cc1ccc6nc1.C4(=O)C5.N46 |
N#Cc1ccccc1S(=O)(=O)N1CCCCC1CO | 483158 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O] | N#Cc1ccccc1S2(=O)=O.N12CCCCC13.C3O |
CCn1c(=O)n(CC(=O)N2CCC(C)CC2)c2cccnc21 | 224883 | [C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n14c(=O)n5c2cccnc21.N13CCC(C)CC1.C5C3=O.CC4 |
CC1CCCN(C(=O)COC(=O)c2ccc(Br)cc2)C1 | 69024 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | CC1CCCN4C1.c16ccc(Br)cc1.C4(=O)C5.C36=O.O35 |
COc1ccc(C(=O)CNC(=O)Cc2ccc3c(c2)OCC3)cc1 | 1286701 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCC2.c15ccc7cc1.C7(=O)C6.C4(=O)C8.CO5.N46 |
Nc1nccnc1C(=O)Nc1c(-c2ccccc2)ncn1C1CC1 | 1456404 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][Ring1][Ring1] | Nc1nccnc15.c14c7ncn16.c17ccccc1.C35=O.C16CC1.N34 |
Cc1c(N)cccc1NC(=O)CCOCc1ccco1 | 301900 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1c5cccc1N.C2(=O)CC3.c16ccco1.N25.O34.C46 |
CCC(OC)C(=O)NC1CC(C)(C)Cc2oc(C)cc21 | 689445 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Ring1][N] | N3C1CC(C)(C)Cc2oc(C)cc21.CCC4C3=O.O4C |
CCN1CCN(C(=O)Cn2c(=O)c(C)nc3ccccc32)CC1 | 445291 | [C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][Branch1] | n16c(=O)c(C)nc2ccccc21.N15CCN4CC1.C4(=O)C6.CC5 |
Cc1cc(C)n2nc(C(=O)NC(C)(C)CC(C)(C)C)nc2n1 | 575201 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc5nc2n1.C4(C)(C)CC(C)(C)C.C35=O.N34 |
CCCn1cc(CCNC(=O)NC)c2cccnc21 | 1855238 | [C][C][C][N][C][=C][Branch1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S] | n16cc7c2cccnc21.CCC6.C7C5.C34=O.N35.N4C |
CCc1nc(CNc2ccc3oc(=O)n(C)c3c2)cs1 | 1289290 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][C] | c15ccc2oc(=O)n(C)c2c1.c16nc7cs1.CC6.C47.N45 |
COc1ccc(-c2ccc(CC#N)c(=O)n2C)c(OC)c1 | 1250323 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc5c(=O)n1C.c13ccc6c4c1.C5C#N.CO3.O4C |
Cc1ccc(C(CNC(=O)c2ccno2)OCCO)cc1 | 1753677 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][O][C][C][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc8cc1.c17ccno1.C48C6.C37=O.C5CO.N36.O45 |
CC(C)NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O | 293982 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n18cnc2c(oc3ccccc32)c1=O.C5(=O)C6.C4(=O)C8.CC7C.N57.O46 |
Nc1ncn(CC(=O)Nc2cccc3ncccc23)n1 | 502249 | [N][C][N][=C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | c15cccc2ncccc12.Nc1ncn6n1.C6C4=O.N45 |
CCc1nc2n(n1)CCCC2NC(=O)CCn1cnc2ccccc21 | 1308747 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15nc2n(n1)CCCC2N3.n14cnc2ccccc21.C3(=O)CC4.CC5 |
CC(COCC(F)(F)F)NC(=O)Nc1cccc(Cl)c1 | 686669 | [C][C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C5C(F)(F)F.CC6C4.C23=O.O45.N26.N37 |
COC(=O)c1cc(COC(=O)c2cccc(NC(C)=O)c2)oc1C | 159947 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][O][C][=Ring2][Ring1][Ring1][C] | c18cc%10oc1C.c19cccc7c1.C38=O.C49=O.C5(C)=O.CO3.C6%10.O46.N57 |
CCn1nc(C)cc1C(=O)NCc1ccc(C)cc1OCC1CC1 | 1302283 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1] | c19ccc(C)cc14.n17nc(C)cc16.C26=O.C18CC1.CC7.N25.C59.O34.C38 |
CCOc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2)CC1=O | 1769258 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=O] | c15ccccc18.N18CC7CC1=O.c16ccc(C)cc1.C37=O.CC4.O45.N36 |
CC(C)CC(=O)N1CCCC1c1nccnc1Nc1ccccn1 | 1029487 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nccnc13.CC(C)CC2=O.N12CCCC15.c14ccccn1.N34 |
Cc1nn(C)c(C)c1CNC(=O)CNC(=O)c1cc2ccccn2n1 | 541932 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c17cc2ccccn2n1.Cc1nn(C)c(C)c18.C3(=O)C6.C47=O.C58.N35.N46 |
CC(C)(C)NS(=O)(=O)c1cc(N)c(F)cc1F | 333831 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | S3(=O)(=O)c1cc(N)c(F)cc1F.CC2(C)C.N23 |
O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)c1ccnnc1 | 1366282 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][N][=C][Ring1][=Branch1] | c14ccnn16.c17cnn8c1.c18ccccc1.c15ccnnc1.O=C35.N34.C67 |
O=C(NCCn1cccc1)N1CCCC2(C1)OCCO2 | 1538187 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | N14CCCC2(C1)OCCO2.n16cccc1.O=C34.C5C6.N35 |
CN(CC(O)C1CC1)C(=O)c1ccc(C2CCCCC2)cc1 | 1303839 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc7cc1.C17CCCCC1.C4C6O.CN34.C16CC1.C35=O |
Cc1nc(C)c(CC(=O)OCC2CCCCC2)c(=O)[nH]1 | 620009 | [C][C][=N][C][Branch1][C][C][=C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1nc(C)c6c(=O)[nH]1.C15CCCCC1.C6C3=O.O34.C45 |
CCOC(=O)CN(C)S(=O)(=O)N1CCCCC1 | 575050 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N4(C)S(=O)(=O)N1CCCCC1.C2(=O)C4.CC3.O23 |
CCOc1ccc(S(=O)(=O)NCC(C)N2CCOCC2)cc1 | 410448 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S7(=O)=O)cc1.N16CCOCC1.C5C6C.CC3.O34.N57 |
CCC(Oc1ccccc1)c1nc(-c2ccccn2)no1 | 31578 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c14ccccc1.c15nc6no1.c16ccccn1.CCC35.O34 |
O=C(NCc1ccco1)c1cc2c(F)cc(Br)cc2[nH]1 | 619425 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][NH1][Ring1][O] | c15cc2c(F)cc(Br)cc2[nH]1.c16ccco1.O=C35.N34.C46 |
Cc1ccc(CNC(=O)NCc2noc3ccccc23)cc1 | 333027 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18noc2ccccc12.Cc1ccc9cc1.C45=O.C69.N46.N57.C78 |
COc1ccc(C(N)c2nc3c(s2)CCC3)c(F)c1 | 1266138 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][P] | c14ccc6c(F)c1.c15nc2c(s1)CCC2.C56N.CO4 |
COc1cc(NC(=O)c2cnns2)c(OC)cc1Cl | 1830175 | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Cl] | c14cc6c5cc1Cl.c17cnns1.C37=O.CO4.N36.O5C |
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