SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccncc1 | 1377938 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1c6cnn18.c18ccncc1.C46=O.N45.C57 |
Cc1ccc(CNC(=O)Nc2ccn(Cc3ccccc3)n2)cc1 | 999778 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c17ccn8n1.c1%10ccccc1.C45=O.C69.N46.N57.C8%10 |
O=C(Cn1c(=O)oc2ccc(CO)cc21)NC1CCCC1 | 1705022 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Ring1][N][N][C][C][C][C][C][Ring1][Branch1] | n15c(=O)oc2ccc6cc21.C14CCCC1.O=C3C5.C6O.N34 |
CCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC | 656659 | [C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C] | c15c6cc(Cl)cc1Cl.CCCC2=O.C36=O.N25.N34.C4C |
CC(NC(=O)Cc1csc(-c2ncccn2)n1)C1CC1 | 660148 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][C][C][Ring1][Ring1] | c15csc7n1.c17ncccn1.C3(=O)C5.CC46.C16CC1.N34 |
CCOC(=O)c1cc(NC(=O)c2cccc3cn[nH]c23)c[nH]1 | 1704906 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][NH1][Ring1][P] | c19cccc2cn[nH]c12.c18cc7c[nH]1.C48=O.C59=O.CC6.O46.N57 |
CC(=O)c1ccc(NCc2nsc(N(C)C)n2)cc1C | 1342044 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring1][S][C] | c16ccc5cc1C.c17nsc4n1.CC6=O.N4(C)C.N35.C37 |
CC(Cc1ccccn1)NC(=O)C1C2CCCCC21 | 306049 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch1] | C15C2CCCCC12.c16ccccn1.CC4C6.C35=O.N34 |
COc1cccc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c1OC | 465482 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Branch1][O][C] | c17nn(C)c2c1CC(C)C(=O)N2.c15cccc8c16.C48=O.CO5.N47.O6C |
Cc1cc(C)nc(N2CCC(c3cc(=O)[nH]c(C)n3)CC2)n1 | 1026907 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc4n1.c15cc(=O)[nH]c(C)n1.N14CCC5CC1 |
N#CC1CC(=O)N(CCOc2ccccc2Br)C1 | 559269 | [N][#C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][S] | N#CC1CC(=O)N5C1.c14ccccc1Br.C5C3.O34 |
Cc1[nH]nc(-c2ccsc2)c1NC(=O)CC1CCCC1 | 1642911 | [C][C][NH1][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | Cc1[nH]nc6c14.c16ccsc1.C15CCCC1.C3(=O)C5.N34 |
O=C(Cc1ccc[nH]1)Nc1ccc(-c2nc[nH]n2)cc1 | 1337163 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.c15ccc[nH]1.c16nc[nH]n1.O=C3C5.N34 |
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CC(=O)Nc2ccccc21 | 1154143 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)C1CC(=O)Nc2ccccc21.n15cc(C#N)cc14.CC5(C)C.N34 |
O=C(NCc1ccncc1)c1cc2c(s1)-c1ccccc1CC2 | 173014 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O] | c15cc2c(s1)-c1ccccc1CC2.c16ccncc1.O=C35.N34.C46 |
COC(=O)CNC(=O)C(C)Oc1ccc(F)cc1 | 412213 | [C][O][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] | c15ccc(F)cc1.C3(=O)C4C.C2(=O)C6.CO2.N36.O45 |
Cn1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)n1 | 598727 | [C][N][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][Cl][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | n15cc6cc(Cl)c1=O.Cn1ccc4n1.C3(=O)C5.C6(F)(F)F.N34 |
COC(=O)C(C)Oc1ccc(Br)cc1 | 140982 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)C3C.CO2.O34 |
CCN(CC)C(=O)c1cc(NC(=O)C2CC2)c(=O)n(C)c1 | 510779 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=C] | c19cc7c(=O)n(C)c1.N356.C39=O.C48=O.C18CC1.CC5.C6C.N47 |
Cc1cn(CC(=O)N2CCCC2(C)C)c2ccccc12 | 1887854 | [C][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1cn4c2ccccc12.N13CCCC1(C)C.C4C3=O |
C#CCCOC(=O)c1ccc(Cn2cc(Br)cn2)o1 | 1695250 | [C][#C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][O][Ring1][N] | c15ccc7o1.n16cc(Br)cn1.C#CCC4.C35=O.O34.C67 |
COCc1nc2cc(C)cnc2n1CCOc1ccc(N)c(C)c1 | 793887 | [C][O][C][C][=N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c17nc2cc(C)cnc2n16.c15ccc(N)c(C)c1.C6C4.CO3.C37.O45 |
Cc1ccsc1CNC(=O)CCC1CCCO1 | 1642002 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1] | Cc1ccsc15.C2(=O)CC4.C14CCCO1.C35.N23 |
CC(C)n1nccc1NC(=O)NC1CCc2cc(F)ccc21 | 772569 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(F)ccc21.n16nccc15.CC6C.C34=O.N35 |
O=C(Cc1ccsc1)NCCn1cnc2ccccc21 | 682882 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c16ccsc1.O=C3C6.C4C5.N34 |
Cn1cnc(CNC(=O)NCc2ccnc3ccccc23)n1 | 1448712 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c19ccnc2ccccc12.Cn1cnc8n1.C45=O.C68.N46.N57.C79 |
Cc1cc(C)n2c(SCC3CC3(Cl)Cl)nnc2n1 | 1601468 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][N][S][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][=N][N][=C][Ring1][N][N][=Ring1][P] | Cc1cc(C)n2c6nnc2n1.C15CC1(Cl)Cl.S46.C45 |
CC(=O)N1CCCN(C(=O)Cn2cnc3c(C)cccc3c2=O)CC1 | 436240 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][=Branch1] | n16cnc2c(C)cccc2c1=O.N14CCCN5CC1.C5(=O)C6.CC4=O |
Cc1nnc2n1CCN(CC(=O)NCCc1cccs1)C2 | 936348 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][P] | Cc1nnc2n1CCN4C2.c16cccs1.C4C3=O.C5C6.N35 |
Cc1cc(N)ccc1NS(=O)(=O)c1ccccc1 | 16886 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S2(=O)(=O)c1ccccc1.Cc1cc(N)ccc13.N23 |
Cc1nc(CCOc2ccccc2N)nc(C(C)C)n1 | 1248191 | [C][C][=N][C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1nc5nc6n1.c14ccccc1N.C5C3.C6(C)C.O34 |
CCc1nnc(CN(CC)C(=O)c2cn3ccsc3n2)o1 | 1421427 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][O][Ring2][Ring1][Ring1] | c17cn2ccsc2n1.c18nnc9o1.N456.C47=O.CC8.C59.C6C |
COCCC1(C(=O)NCc2cc(Cl)ccn2)CC1 | 1483728 | [C][O][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][=C] | c17cc(Cl)ccn1.C168CC1.C4C8.C36=O.CO4.N35.C57 |
O=C(CNC(=O)c1cc2ccncc2cn1)NC1CCCCC1 | 1167196 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cc2ccncc2cn1.C16CCCCC1.O=C3C5.C47=O.N45.N36 |
CC(c1nc(-c2cccs2)no1)N(C)Cc1cnn(C)c1 | 1089873 | [C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15nc7no1.c16cnn(C)c1.c17cccs1.CC35.N34C.C46 |
COCC(O)CN(C)C(=O)Cn1nc(C)cc1C | 570936 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | n15nc(C)cc1C.C3C(O)C4.C2(=O)C5.N24C.CO3 |
Cc1ccc(CSc2nnc(C3COc4ccccc4O3)o2)cc1 | 150297 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | C18COc2ccccc2O1.Cc1ccc6cc1.c17nnc8o1.C56.S57 |
CN(CCC#N)S(=O)(=O)c1ccc2c(c1)OCCO2 | 192701 | [C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.C3CC#N.CN34 |
CCc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1 | 1799968 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c17cccc5c1.c16cnc4nc1.C36=O.N4(C)C.CC7.N35 |
CCc1noc(C)c1C(=O)NCCc1ccc(OC)c(OC)c1 | 41805 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc3c4c1.c17noc(C)c16.C26=O.C5C8.CC7.N25.O3C.O4C |
CCNC(=O)c1sc(-c2ccccc2C)nc1C | 859252 | [C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][N][C] | c15sc6nc1C.c16ccccc1C.C35=O.CC4.N34 |
O=C(CCc1c[nH]c2ccccc12)NCC1CCOC1 | 490239 | [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][O][C][Ring1][Branch1] | c16c[nH]c2ccccc12.O=C3CC6.C15CCOC1.N34.C45 |
COc1ccc(CNC(=O)Cc2n[nH]c(-c3cccnc3)n2)cc1 | 1809813 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c17n[nH]c9n1.c19cccnc1.C4(=O)C7.CO5.C68.N46 |
CN(C)C(=O)C1CCC2(CCN(Cc3nccs3)CC2)O1 | 1493136 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][O][Ring1][S] | C16CCC2(CCN5CC2)O1.c17nccs1.CN4C.C46=O.C57 |
Cc1cc(C)n(CC(C)CNC(=O)N2CCc3ccccc32)n1 | 626779 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=Ring2][Ring1][=Branch1] | N15CCc2ccccc21.Cc1cc(C)n7n1.C7C(C)C6.C45=O.N46 |
NC(=O)c1cccc(C(=O)N2CCCC2c2noc(C3CC3)n2)c1 | 1273273 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c15cccc6c1.N14CCCC17.c17noc8n1.NC5=O.C46=O.C18CC1 |
CCN(C(=O)CN1C(=O)CNc2ccccc21)c1ccccc1 | 795142 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CN1C(=O)CNc2ccccc21.c15ccccc1.N345.CC4 |
CCc1ccc(C(=O)CCC(=O)NCc2ccccn2)cc1 | 403168 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.C5(=O)CCC3=O.c16ccccn1.CC7.N34.C46 |
CCCc1noc(CNc2cc(C(=O)N3CCOCC3)ccc2C)n1 | 1124980 | [C][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c16cc7ccc1C.c18noc9n1.N14CCOCC1.CCC8.C47=O.C59.N56 |
CCc1ccc(C(=O)OCc2ccc3c(c2)OCO3)o1 | 1001818 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][C] | c18ccc2c(c1)OCO2.c17ccc6o1.C46=O.CC7.O45.C58 |
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc(C#N)cc1 | 12130 | [C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | Cc1c(Cl)c5nn14.c13ccc(C#N)cc1.C5(F)(F)F.C4C2=O.N23 |
O=C(Nc1nnc(C2CC2)s1)N(Cc1ccco1)C1CC1 | 1649285 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16nnc9s1.c18ccco1.O=C34.C19CC1.N457.C17CC1.N36.C58 |
COCCOCC(=O)Nc1cc(Br)ccc1OC | 767141 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(Br)ccc16.C5C2=O.C3C4.CO3.O45.N27.O6C |
Cc1cccc(-n2nc(CC(C)C)nc2Cn2cncn2)c1 | 879951 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.n16nc4nc15.n13cncn1.C4C(C)C.C35 |
CCCNC(=O)CNc1ccccc1CC(=O)N(C)C | 672234 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ccccc17.C2(=O)C5.C7C3=O.CCC4.N3(C)C.N24.N56 |
COc1ccc(C(=O)NC2CCc3c(F)cccc32)cc1 | 762248 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N4C1CCc2c(F)cccc21.c15ccc6cc1.C46=O.CO5 |
CCCNC(=O)C(C#N)Cc1cccc(OCC)c1 | 705037 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2] | C2(=O)C(C#N)C6.c16cccc4c1.CCC5.N25.O34.C3C |
CC(C)N(CCCO)C(=O)COc1cccc(Br)c1 | 504145 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C6CCO.C2(=O)C3.CC5C.N256.O34 |
Cc1cc(Oc2nc[nH]c(=O)c2N)ccc1Cl | 1821359 | [C][C][=C][C][Branch1][=C][O][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][N][=C][C][=C][Ring1][#C][Cl] | Cc1cc4ccc1Cl.c13nc[nH]c(=O)c1N.O34 |
Cc1cc(C(=O)NC2(c3ccccc3)CCC2)c2c(C)nn(C)c2n1 | 1787207 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc6c2c(C)nn(C)c2n1.c17ccccc1.C157CCC1.C46=O.N45 |
CCCc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1 | 1784028 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][Ring1] | c16nc2ccccc2c(=O)[nH]1.c15n[nH]c7n1.CCC5.C46C.S47 |
Cc1cc(C)cc(NC(=O)c2nc3ccc(O)cc3n2C)c1 | 1100145 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16nc2ccc(O)cc2n1C.Cc1cc5cc(C)c1.C46=O.N45 |
O=C(Cc1csc(-c2cnccn2)n1)N(C1CCCCC1)C1CC1 | 1684569 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16csc7n1.c17cnccn1.C14CCCCC1.O=C3C6.N345.C15CC1 |
CCCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 | 289517 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.CCCC3.C2(=O)C4.N45C.N23 |
COCC(C)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2 | 607492 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][Br][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O] | C127CC3CC(C1)CC(Br)(C3)C2.C5C6C.C4(=O)C7.CO5.N46 |
CC(=O)NC1CCN(Cc2cnc3c(-c4ccccc4)cnn3c2)C1 | 916476 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][C][=Ring1][#C][C][Ring2][Ring1][Branch1] | c18cnc2c9cnn2c1.C17CCN6C1.c19ccccc1.CC5=O.N57.C68 |
Cc1ccsc1C(=O)Nc1cccc(C(N)=O)c1 | 237419 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c13cccc5c1.Cc1ccsc14.C24=O.C5(N)=O.N23 |
CC(C)(C)CCNC(=O)c1cccc(N2CCCS2(=O)=O)c1 | 392552 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N] | c16cccc5c1.N15CCCS1(=O)=O.CC(C)(C)CC4.C36=O.N34 |
O=C(NCCc1c(F)cccc1F)Nc1ccccn1 | 649572 | [O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16c(F)cccc1F.c15ccccn1.O=C23.C4C6.N24.N35 |
Cc1nn(C)c(C)c1CCC(=O)Nc1cc(C#N)cn1C(C)(C)C | 1154136 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | Cc1nn(C)c(C)c15.c13cc(C#N)cn14.C5CC2=O.C4(C)(C)C.N23 |
O=C(NCc1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1 | 419367 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc9cc1.c18ccccc1.N15CCCC1.C9C5=O.O=C34.N36.C68.N47 |
CC(=O)c1cc(C#N)c(Oc2ccccc2)nc1C | 44845 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][C] | c15cc(C#N)c3nc1C.c14ccccc1.CC5=O.O34 |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC1CCCCC1 | 195221 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn6c(C)c15.c16ccc(F)cc1.C14CCCCC1.C35=O.N34 |
CC(C)(C)c1ccc(C(=O)Nc2ccccn2)c(N)n1 | 1140721 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S] | c16ccc5c(N)n1.c14ccccn1.CC6(C)C.C35=O.N34 |
Cn1cc(S(=O)(=O)NCCc2c(Cl)cccc2Cl)cn1 | 661764 | [C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S4(=O)=O)cn1.c15c(Cl)cccc1Cl.C3C5.N34 |
CC(C)(C)c1ccc(NC(=O)N2CCc3c(nc(N)[nH]c3=O)C2)cc1 | 1008313 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][O][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | N15CCc2c(nc(N)[nH]c2=O)C1.c17ccc6cc1.CC7(C)C.C45=O.N46 |
Cc1ccc2nc(C(=O)c3ccncc3)sc2c1 | 1096843 | [C][C][=C][C][=C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=C][Ring1][P] | Cc1ccc2nc4sc2c1.c15ccncc1.C45=O |
CC(OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)NC1CC1 | 160802 | [C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17cc(=O)c2cc(Cl)ccc2o1.CC5C4=O.C37=O.C16CC1.O35.N46 |
O=C(CNC(=O)c1cccs1)NCCc1cccc(Cl)c1 | 297727 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.c16cccs1.O=C2C4.C36=O.C5C7.N34.N25 |
CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | 285822 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.C35=O.CC4.O34 |
O=C(c1ccccc1COc1ccc(F)cc1F)N1CCOCC1 | 63040 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(F)cc1F.c15ccccc16.N12CCOCC1.O=C25.C36.O34 |
Cc1ncc(CNC(=O)Cc2c(C)nc3nc(N)nn3c2C)s1 | 1879160 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][=Branch1] | c17c(C)nc2nc(N)nn2c1C.Cc1ncc6s1.C4(=O)C7.C56.N45 |
Cc1ccc(OCC(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1 | 1712018 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.Cc1ccc6cc1.C7C8(C)O.C5C4=O.O56.N47 |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCOC2CCCCC21 | 918309 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOC2CCCCC21.Cc1[nH]c(=O)[nH]c(=O)c14.C4C3=O |
Cc1nc(SCC(=O)N2CCCC(C)C2)c2ccccc2n1 | 86800 | [C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc5c2ccccc2n1.N13CCCC(C)C1.C4C3=O.S45 |
O=C(Nc1cccnc1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O | 1082502 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][=O] | c15c[nH]c(=O)n6c1=O.c17ccccc1F.c14cccnc1.O=C35.N34.C67 |
CCOCC(=O)N1CCCC1C(=O)Nc1nccs1 | 1207643 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N12CCCC17.c16nccs1.C5C2=O.C37=O.CC4.O45.N36 |
CNC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1 | 1549254 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CC2CCCCC2N14.c16ccccc1.C35=O.C46=O.CN3 |
CCOc1cccc(-c2nc(N)nc(C)c2C(=O)N(CC)CC)c1 | 899016 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c19nc(N)nc(C)c18.c15cccc9c1.C38=O.N367.CC4.O45.C6C.C7C |
COC(=O)c1nn(-c2ccccc2)cc1OCc1ccc(C#N)cc1 | 72141 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c17ccc(C#N)cc1.c16nn8cc15.c18ccccc1.C36=O.CO3.O45.C47 |
Cc1nc(CC(=O)N2CCCC(C(=O)c3nccn3C)C2)cs1 | 1158724 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][=Branch1] | N14CCCC6C1.Cc1nc7cs1.c15nccn1C.C7C4=O.C56=O |
Fc1cccc(NCc2cnn(-c3ccccc3)c2)c1 | 319393 | [F][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Ring1] | Fc1cccc5c1.c16cnn7c1.c17ccccc1.N45.C46 |
CCOC(=O)C1CCC(=O)N1c1ccccc1Cl | 216109 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C14CCC(=O)N15.c15ccccc1Cl.C24=O.CC3.O23 |
O=C(CCNc1ncccn1)Nc1ccc2oc(C3CC3)nc2c1 | 1665796 | [O][=C][Branch1][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2oc8nc2c1.c16ncccn1.O=C4CC5.C18CC1.N56.N47 |
CC(C)(C)C(=O)Nc1nc2ccc(-n3cnnc3)cc2s1 | 782632 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][S][Ring1][=C] | c15nc2ccc6cc2s1.CC(C)(C)C4=O.n16cnnc1.N45 |
COCc1cc(CNC(=O)c2ccc3oc(C)cc3c2)n[nH]1 | 314072 | [C][O][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1] | c17ccc2oc(C)cc2c1.c18cc9n[nH]1.C47=O.CO5.C58.C69.N46 |
O=C(Nc1ccc(OC(=O)C2CCC2)cc1)c1ccccc1 | 1602502 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc5cc1.c18ccccc1.C17CCC1.O=C48.C37=O.N46.O35 |
COCC(C)NC(=O)N(Cc1ccc(C)c(C)c1)C1CC1 | 1166291 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c18ccc(C)c(C)c1.C4C5C.C23=O.N367.C17CC1.CO4.N25.C68 |
COC(=O)c1ccccc1N[S+]([O-])c1ccc(N)cc1 | 1760574 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | N3[S+]([O-])c1ccc(N)cc1.c14ccccc13.C24=O.CO2 |
CNC(=O)c1cccc(NCC(=O)Nc2ccc(F)cc2F)c1C | 764918 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][C] | c18cccc6c1C.c17ccc(F)cc1F.C5C4=O.C38=O.CN3.N56.N47 |
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