SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(O)CCNc2c(C)cccc2C)cc1 | 709466 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15c(C)cccc1C.c13ccc6cc1.C6(O)CC4.CO3.N45 |
CCCN(C)C(=O)Nc1cc(Cl)ccc1N(C)C | 1158259 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c15cc(Cl)ccc16.CCC4.N24C.C23=O.N6(C)C.N35 |
COC(=O)c1c(O)ccc(-c2ccc(OC)cc2)c1C(=O)OC | 12656 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][#C][C][=Branch1][C][=O][O][C] | c16c(O)ccc8c17.c18ccc5cc1.C36=O.C47=O.CO3.O5C.O4C |
COc1ccc(-c2ccccc2CC#N)cc1OC | 476545 | [C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N][C][=C][Ring1][#C][O][C] | c13ccc6cc14.c16ccccc15.C5C#N.CO3.O4C |
CCC1CCC(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1 | 1703138 | [C][C][C][C][C][C][Branch2][Ring1][N][N][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][Ring2][Ring1][Branch1] | c15ccc(S(=O)(=O)C(F)F)cc1.C16CCC4CC1.C35=O.CC6.N34 |
COC(=O)c1cc(CNC(=O)c2csc(C)n2)oc1C | 679596 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][O][C][=Ring1][#C][C] | c17cc8oc1C.c16csc(C)n1.C37=O.C46=O.CO3.C58.N45 |
CC(=O)NCc1ccc(C(=O)N2CCc3sccc3C2)cc1 | 528748 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][P] | N15CCc2sccc2C1.c18ccc7cc1.CC4=O.C57=O.N46.C68 |
CCOCC1CCCN(C(=O)c2cncc(Br)c2)C1 | 966405 | [C][C][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][#C] | C17CCCN3C1.c16cncc(Br)c1.C36=O.CC4.O45.C57 |
Cc1ccc(NC(=O)COc2ccccc2C#N)c(F)c1 | 153114 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(F)c1.c15ccccc1C#N.C3(=O)C4.N36.O45 |
Nc1cccc2c1CCN(Cc1nc(C3CC3)no1)C2 | 501603 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][#C] | Nc1cccc2c1CCN4C2.c15nc6no1.C16CC1.C45 |
CCC(C)C(C)NC(=O)NCc1cn2cc(Cl)ccc2n1 | 1581013 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c17cn2cc(Cl)ccc2n1.CCC(C)C5C.C34=O.N35.N46.C67 |
CC(=O)Nc1cccc(NC(=O)CN2CCCc3cc(C)ccc32)c1 | 1040294 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | N16CCCc2cc(C)ccc21.c17cccc8c1.C5(=O)C6.CC4=O.N47.N58 |
CC1CN(C(=O)Cn2nnc(-c3cccc(F)c3)n2)CC(C)O1 | 106735 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4CC(C)O1.c16cccc(F)c1.n15nnc6n1.C4(=O)C5 |
Cc1c(Cl)c(C(=O)N2CCCC(O)(CO)CC2)nn1C | 1005116 | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C] | N13CCCC5(O)CC1.Cc1c(Cl)c4nn1C.C34=O.C5O |
CC(O)CN1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1 | 990891 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN4CC1.c16ccc8cc1.n17cccn1.CC(O)C5.C46=O.C78 |
CC(=O)N1CCCC1c1nccnc1N1CCCC(C)(C)C1 | 1027272 | [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][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CCCC(C)(C)C1.c14nccnc13.N12CCCC14.CC2=O |
CC(C)C(Sc1ncc2ccccn12)C(=O)NCC1CCCO1 | 579595 | [C][C][Branch1][C][C][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c17ncc2ccccn12.CC(C)C5C3=O.C16CCCO1.S57.N34.C46 |
Cn1c(=O)oc2cc(NC(=O)NC(CCO)c3ccccc3)ccc21 | 1103567 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2] | Cn1c(=O)oc2cc7ccc21.c18ccccc1.C68CCO.C45=O.N47.N56 |
CCc1nn(-c2ccccc2)c(CC)c1C(=O)N1CCCC1 | 488238 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15nn7c6c14.c17ccccc1.N13CCCC1.C34=O.CC5.C6C |
CC1CN(S(C)(=O)=O)c2cc(C(=O)CN)ccc2O1 | 1703049 | [C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][=C][C][=C][Ring1][#Branch2][O][Ring2][Ring1][C] | CC1CN3c2cc4ccc2O1.S3(C)(=O)=O.C4(=O)CN |
Cc1ccc(NC(=O)NCC(F)(F)F)c(OCC(=O)N(C)C)c1 | 773191 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8c6c1.C7C(F)(F)F.C5C4=O.C23=O.N4(C)C.N28.N37.O56 |
Fc1ccc(C(CNCc2cccnc2)N2CCCC2)cc1 | 1631990 | [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Fc1ccc6cc1.c17cccnc1.N13CCCC1.C36C4.N45.C57 |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc(=O)n(C)n1 | 1524665 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2] | c17cnc2ccccn12.c16ccc(=O)n(C)n1.N345.C36=O.CC4.C57 |
Cc1ccc(C)c(C(=O)NCCc2nc3cccnc3n2C)c1 | 1680890 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c17nc2cccnc2n1C.Cc1ccc(C)c6c1.C46=O.C5C7.N45 |
CN(CCCCNC(=O)N1CCC1)c1ccccc1 | 1682959 | [C][N][Branch1][S][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.C4CCC5.N13CCC1.CN46.C23=O.N25 |
CCN(CC)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 | 261889 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c18ccc9cc1.N19CCCC1=O.C3(=O)C7.N356.C48=O.CC5.C6C.N47 |
CC(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1cccs1 | 237515 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][C][=C][C][=C][S][Ring1][Branch1] | n14cc6ccc1=O.c15cccs1.C2(=O)C4.C6(F)(F)F.CC35.N23 |
CCCc1nc(C(=O)N2CCCC2c2ccco2)cs1 | 1411645 | [C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][P] | c15nc4cs1.N13CCCC16.c16ccco1.CCC5.C34=O |
CCC(C)NC(=O)C(C)NC(=O)Nc1nc(C)c(C)o1 | 1661347 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1] | c17nc(C)c(C)o1.C2(=O)C6C.CCC5C.C34=O.N25.N36.N47 |
CC1CCN(C(=O)CSc2cn[nH]n2)c2ccccc2S1 | 1536878 | [C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | CC1CCN3c2ccccc2S1.c15cn[nH]n1.C3(=O)C4.S45 |
Cn1cc(CCC(=O)Nc2ccc(Cl)c(Br)c2)cn1 | 1304653 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][=N][Ring2][Ring1][C] | c14ccc(Cl)c(Br)c1.Cn1cc5cn1.C5CC3=O.N34 |
NC(=O)C1CCCN(C(=O)c2c[nH]nc2-c2ccc(F)cc2)C1 | 1053460 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | C14CCCN3C1.c16ccc(F)cc1.c15c[nH]nc16.NC4=O.C35=O |
COc1ccc2oc(=O)c(C(=O)Nc3nc(C)cs3)cc2c1 | 93638 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2oc(=O)c7cc2c1.c16nc(C)cs1.C47=O.CO5.N46 |
C=CCC1CC=CC(c2ccccc2)N1C(=O)CCC(=O)OC | 1668771 | [C][=C][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C] | C15CC=CC6N14.C4(=O)CCC3=O.c16ccccc1.C=CC5.O3C |
COC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccccc3)o2)cc1 | 1604923 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c16nnc9o1.c1%10ccccc1.C47=O.C58=O.CO4.N56.C9%10 |
Cc1noc(C)c1C(=O)NC(c1nc2ccccc2[nH]1)C(C)C | 1652365 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][C] | c16nc2ccccc2[nH]1.Cc1noc(C)c15.C46C(C)C.C35=O.N34 |
Cc1nc2ccccc2nc1NCC(C)(C)C(N)=O | 983012 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O] | Cc1nc2ccccc2nc14.C3C(C)(C)C(N)=O.N34 |
Cc1ccc(OC(=O)CCNC(=O)OC(C)(C)C)cc1C | 831273 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.C2(=O)CC7.C5(C)(C)C.C34=O.O26.N47.O35 |
COC(=O)c1cc(CNC(=O)C(C)C)ccc1OC | 240542 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][O][C] | c16cc7ccc14.C3(=O)C(C)C.C26=O.CO2.C57.N35.O4C |
O=C(Nc1ccc2c(c1)CCC2)c1ccc(-c2cnco2)cc1 | 630981 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | c14ccc2c(c1)CCC2.c15ccc6cc1.c16cnco1.O=C35.N34 |
CC(=O)NC(C(=O)Nc1cc(F)ccc1C)C(C)C | 274349 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c15cc(F)ccc1C.C4(C3=O)C(C)C.CC2=O.N24.N35 |
Cc1c(C(=O)NCc2cccnc2)oc2ccc(F)cc12 | 190938 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c5oc2ccc(F)cc12.c16cccnc1.C35=O.N34.C46 |
COc1ncccc1CNC(=O)C(C)NC(=O)c1ccccc1 | 416460 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ncccc18.c17ccccc1.C2(=O)C6C.C37=O.CO4.C58.N25.N36 |
CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccccc3C)CC2)c1 | 350194 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | N14CCN5CC1.c18ccccc1C.c17c[nH]c6c1.CC7=O.C46=O.C58 |
Nc1nc(SCC(=O)NCC2CCN(c3ccccc3)C2)n[nH]1 | 1149179 | [N][C][=N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][NH1][Ring2][Ring1][=Branch1] | Nc1nc9n[nH]1.C18CCN7C1.c17ccccc1.C6C4=O.S69.N45.C58 |
COc1ccc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)cn1 | 290813 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c16ccc7cn1.c19ccc(Cl)cc1.c18nc9no1.C47=O.CO6.O45.C58 |
Cc1ccc(-n2nnnc2SCC(=O)NC2CCCCC2C)cc1 | 78232 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.C15CCCCC1C.n16nnnc17.C4C3=O.S47.N35 |
COc1ccc(S(=O)(=O)CCc2ccccc2)cc1 | 829464 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc(S(=O)(=O)CC4)cc1.c14ccccc1.CO3 |
CCOC(=O)C1CCCN(C(=O)NCc2cnc(C)s2)C1 | 1580586 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][S] | C18CCCN4C1.c19cnc(C)s1.C38=O.C45=O.CC6.O36.N57.C79 |
COC(=O)c1cc(-c2cc(OC(C)C)c(OC(C)C)cc2N)on1 | 1724249 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][=C][N][O][N][=Ring2][Ring1][Ring2] | c19cc6c7cc1N.c18cc9on1.C38=O.C4(C)C.C5(C)C.CO3.O46.O57 |
Cc1cc(C(=O)NC(C)C(=O)Nc2ccccc2)c(C)o1 | 1201674 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc7c(C)o1.c16ccccc1.C5(C)C4=O.C37=O.N35.N46 |
CN(C)C(=O)c1ccc(CSc2ncn[nH]2)cc1 | 594955 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N] | c15ccc6cc1.c17ncn[nH]1.CN3C.C35=O.C46.S47 |
N#CCOC(=O)C1CCN(C(=O)c2cccs2)CC1 | 157854 | [N][#C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | C17CCN4CC1.c16cccs1.N#CC5.C37=O.C46=O.O35 |
COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Cl | 1075125 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][Cl] | c15ccc7cc1Cl.N14CCN6CC1.c16ccccc1.C47=O.CO5 |
NC(=O)c1csc(NC(=O)c2ccc(-c3cscn3)cc2)n1 | 1299127 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring1] | c17ccc8cc1.c16csc5n1.c18cscn1.NC6=O.C47=O.N45 |
CC(Sc1nc2cc(F)c(F)cc2[nH]1)C(=O)NCC1CCCO1 | 391525 | [C][C][Branch2][Ring1][Branch1][S][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c17nc2cc(F)c(F)cc2[nH]1.CC5C3=O.C16CCCO1.S57.N34.C46 |
CNc1ccc(S(=O)(=O)NCc2cnc(C)s2)cc1 | 701127 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.c16cnc(C)s1.CN5.N34.C36 |
Cc1ccc(NC(=O)CN(C)C(=O)CNc2cccc(Cl)c2)cc1 | 410020 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18cccc(Cl)c1.C3(=O)C5.C4(=O)C6.N45C.N37.N68 |
Cc1cc(S(=O)(=O)N2CCOCC2)cc2c1NC(=O)C2(C)C | 970423 | [C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C] | Cc1cc(S3(=O)=O)cc2c1NC(=O)C2(C)C.N13CCOCC1 |
O=C(CNC(=O)c1ccccc1)NCC1CN2CCCCC2CO1 | 1387985 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C18CN2CCCCC2CO1.c17ccccc1.O=C3C5.C47=O.N45.N36.C68 |
COC(=O)c1cccc(CCNC(=O)N(C)CC2(O)CCCC2)c1 | 1430805 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cccc%10c1.C19(O)CCCC1.C38=O.C%10C6.C45=O.N57C.CO3.N46.C79 |
CC(C)N(CCO)S(=O)(=O)Cc1ccccc1 | 483197 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.S4(=O)(=O)C5.CC2C.N234.C3CO |
O=C(C1CC1)N1CCOCC2(CCC(Cn3cncn3)O2)C1 | 1752197 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][O][C][C][Branch1][P][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][Ring1][O][C][Ring1][P] | N14CCOCC2(CCC7O2)C1.n16cncn1.O=C45.C15CC1.C67 |
O=C(Cc1noc2ccccc12)NCc1nnc2n1CCCCC2 | 1646949 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c16nnc2n1CCCCC2.c15noc2ccccc12.O=C3C5.N34.C46 |
COc1ccnc(NC(=O)c2cccc3cc[nH]c23)c1 | 1371732 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][C] | c17cccc2cc[nH]c12.c15ccnc6c1.C47=O.CO5.N46 |
O=C(Nc1cccc(-n2cnnc2)c1)c1n[nH]c(=O)c2ccccc12 | 1811754 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.c14cccc6c1.n16cnnc1.O=C35.N34 |
O=S(=O)(Nc1ccccc1O)c1ccc2c(c1)OCCO2 | 466923 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.c14ccccc1O.N34 |
CC(C)c1ccc(CCC(=O)N2CCC(C(N)=O)C2)cc1 | 1667029 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15ccc6cc1.N13CCC4C1.C6CC3=O.CC5C.C4(N)=O |
CC1(C)CC(=O)N(CC(=O)N2CCCCCC2)c2ccccc21 | 1928860 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)N(CC3=O)c2ccccc21.N13CCCCCC1 |
Cc1oc(C(=O)N(CCC#N)CCC(C)C)cc1S(N)(=O)=O | 1314724 | [C][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][C][C][=C][C][=Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.C4CC(C)C.C3CC#N.C25=O.N234 |
O=C(Cc1csc(-n2cccc2)n1)Nc1ccc2c(c1)OCO2 | 511415 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c15csc6n1.n16cccc1.O=C3C5.N34 |
Cc1sc2ncn(CCC#N)c(=O)c2c1-c1ccc(F)cc1 | 422623 | [C][C][S][C][N][=C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1sc2ncn3c(=O)c2c14.c14ccc(F)cc1.C3CC#N |
N#Cc1ccccc1Oc1ccc(NC(=O)c2cccnc2)cc1 | 759457 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | N#Cc1ccccc14.c15ccc6cc1.c17cccnc1.C37=O.O45.N36 |
Cc1ccc2nc3c(c(C(=O)N4CCC(C(N)=O)C4)c2c1)CCCC3 | 854720 | [C][C][=C][C][=C][N][=C][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][C][C][C][Ring2][Ring1][Ring1] | Cc1ccc2nc3c(c7c2c1)CCCC3.N15CCC6C1.C57=O.C6(N)=O |
NC(=O)C1(NC(=O)c2cc3c(F)cccc3[nH]2)CCCCC1 | 1570366 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring1] | c16cc2c(F)cccc2[nH]1.C157CCCCC1.NC7=O.C46=O.N45 |
CC1(C)COCCN1CC1=NS(=O)(=O)c2ccccc2N1 | 937774 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N] | C3C1=NS(=O)(=O)c2ccccc2N1.CC1(C)COCCN13 |
Cc1nn(C)c(C)c1CNC(=O)Nc1ccc(F)cc1F | 281502 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cc1nn(C)c(C)c16.c15ccc(F)cc1F.C23=O.C46.N24.N35 |
O=C(CNC(=O)c1ccoc1)NCC(F)(F)F | 413513 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccoc1.C5C(F)(F)F.O=C2C4.C36=O.N34.N25 |
Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cnccn2)cc1 | 1590690 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc4cc1.n14c5nnc16.c16cnccn1.C3C(N)=O.S35 |
CN1CN(C(=O)Nc2ccccc2COc2ccccc2)CC1=O | 1924121 | [C][N][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O] | CN1CN3CC1=O.c17ccccc18.c16ccccc1.C34=O.N47.C58.O56 |
CC1CN(CCNC(=O)N2CCCC2c2ccsc2)CC(C)O1 | 609420 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN5CC(C)O1.N14CCCC17.c17ccsc1.C5C6.C34=O.N36 |
COC(=O)Nc1ccc(OC(=O)CCC(C)C)cc1 | 658431 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c16ccc5cc1.C3(=O)CCC(C)C.C24=O.CO2.N46.O35 |
Cn1cc(C(=O)NCc2ccc(F)cc2Cl)c2cccnc21 | 870922 | [C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1cc5c2cccnc21.c16ccc(F)cc1Cl.C35=O.N34.C46 |
CC(C)Oc1cccc(Cc2nc(-c3ccc(C#N)cn3)no2)c1 | 1379961 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N][=C][Ring2][Ring1][Ring2] | c18ccc(C#N)cn1.c15cccc7c1.c16nc8no1.CC4C.O45.C67 |
O=C(CNc1ccccc1Cl)NCc1ccsc1 | 695885 | [O][=C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][=C][S][C][=Ring1][Branch1] | c15ccccc1Cl.c16ccsc1.O=C2C3.N35.N24.C46 |
CCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1 | 154641 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][S] | C3(=O)C1=C(C5)NC(=O)NC1.c16ccccc1.N56C.CC4.O34 |
CCOc1cc(CNC(=O)c2ccc3[nH]ccc3c2)ccc1OC | 1072760 | [C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][O][C] | c19ccc2[nH]ccc2c1.c16cc%10ccc17.C49=O.CC5.O56.C8%10.N48.O7C |
Cc1ccccc1CNC(=O)c1cc(CN2CCOCC2)on1 | 314066 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N] | Cc1ccccc18.c16cc7on1.N15CCOCC1.C36=O.C48.N34.C57 |
COc1cccc(CNC(=O)CSc2ccccc2C)c1 | 173574 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c18ccccc1C.C3(=O)C6.CO4.C57.N35.S68 |
CCn1cnnc1CNC(=O)NCC1Cc2ccccc2O1 | 550800 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C18Cc2ccccc2O1.n17cnnc19.C34=O.CC7.C59.N35.N46.C68 |
O=C(CCCn1cccn1)N1CCCC1c1nc2ccccc2[nH]1 | 1514700 | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.O=C3CCC4.N13CCCC15.n14cccn1 |
N#CCCN(C(=O)CC1CCCC1)c1ccccc1 | 1618479 | [N][#C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.C15CCCC1.N#CCC3.C2(=O)C5.N234 |
COc1c2c(nc3ccccc13)OC(C(C)(O)COC(C)=O)C2 | 20556 | [C][O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][Branch1][#C][C][Branch1][C][C][Branch1][C][O][C][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2] | c16c2c(nc3ccccc13)OC7C2.C7(C)(O)C5.C4(C)=O.CO6.O45 |
COC(=O)c1ccc(N2CCN(C(=O)c3cnc(C)s3)CC2)cc1 | 1155146 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.N16CCN5CC1.c17cnc(C)s1.C48=O.C57=O.CO4 |
CCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1C | 755366 | [C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C] | S6(=O)(=O)c1ccc3cc1C.C2(=O)C5.CCC4.N24.N56.O3C |
CC(=O)NCCNC(=O)c1cc(-c2ccc(C)cc2)no1 | 415666 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c18ccc(C)cc1.c17cc8no1.CC3=O.C5C6.C47=O.N35.N46 |
CC(=O)Nc1cc(Cl)ccc1Sc1nccn1C | 1369000 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C] | c13cc(Cl)ccc15.c14nccn1C.CC2=O.N23.S45 |
CN(C(=O)c1csnn1)c1cccc2ccccc12 | 665364 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.c15csnn1.CN34.C35=O |
Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)no1 | 236370 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cc1cc5no1.c16nc7no1.C4(=O)CC6.N45 |
CCCCN(CC#Cc1ccccc1)C(=O)c1ccoc1 | 755742 | [C][C][C][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | C4C#Cc1ccccc1.c15ccoc1.CCCC3.N234.C25=O |
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