SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(S(=O)(=O)Oc2cccc(C)c2)ccc1NC(C)=O | 1606950 | [C][O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][C][Branch1][C][C][=O] | c14cc(S(=O)(=O)O5)ccc16.c15cccc(C)c1.C3(C)=O.CO4.N36 |
CCc1cc(N2CCN(c3ccc(C)cc3C)CC2)n2ncnc2n1 | 252793 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | c16cc4n2ncnc2n1.c15ccc(C)cc1C.N14CCN5CC1.CC6 |
Cc1ccc(O)c(NC(=O)c2ccn(C)c(=O)c2)c1 | 717652 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][=C][Ring2][Ring1][C] | Cc1ccc(O)c4c1.c15ccn(C)c(=O)c1.C35=O.N34 |
Nc1ccc2c(c1)[nH]c(=O)n2C1(c2ccccc2)CC1 | 1101404 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | Nc1ccc2c(c1)[nH]c(=O)n23.c14ccccc1.C134CC1 |
COc1ccc(C(C#N)N2CCN(C(=O)C3CCCC3)CC2)cc1 | 968889 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][Ring1][C][#N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.N16CCN4CC1.C17CCCC1.C68C#N.C47=O.CO5 |
Cn1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)n1 | 230933 | [C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring2][Ring1][#Branch1] | c17nc2ccccc2[nH]1.c15ccccc17.Cn1ccc6n1.C46=O.N45 |
COCc1nnc(SCC(=O)N2CCCC2)n1-c1ccccc1 | 327093 | [C][O][C][C][=N][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc8n17.c17ccccc1.N13CCCC1.C5C3=O.CO4.C46.S58 |
Cc1cc(C)n(C2CN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)C2)n1 | 991872 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][Ring1][P][N][=Ring2][Ring1][#Branch1] | c16nc2ccc(Cl)cc2c(=O)[nH]1.Cc1cc(C)n7n1.C17CN5C1.C56 |
O=C(Nc1ccccc1F)C1COc2ccccc2C1 | 182222 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15COc2ccccc2C1.c14ccccc1F.O=C35.N34 |
CN(C)C(=O)CN(CC(F)(F)F)C(=O)Cn1ncc2ccccc21 | 1078925 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n17ncc2ccccc21.C6C(F)(F)F.C3(=O)C5.C4(=O)C7.CN3C.N456 |
CC(C)(C)C(=O)NC1CCN(c2c(F)cccc2F)C1=O | 1307082 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O] | c15c(F)cccc1F.C14CCN5C1=O.CC(C)(C)C3=O.N34 |
CC(C)CN(CCC#N)C(=O)C(N)c1ccccc1 | 494858 | [C][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.C2(=O)C5N.CC(C)C3.C4CC#N.N234 |
COc1ccc(CC(=O)N(C)C2CCC(C)CC2)cc1 | 982864 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc6cc1.C15CCC(C)CC1.C6C3=O.N35C.CO4 |
CC(C)(C)C(NC(=O)Nc1ccc(SC(F)F)cc1)C(N)=O | 1359955 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O] | CC(C)(C)C4C(N)=O.c15ccc6cc1.S6C(F)F.C23=O.N24.N35 |
CCCCOc1cc(F)ccc1-c1cnn(C(C)C(N)=O)c1 | 1508917 | [C][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][#Branch2][C][Branch1][C][C][C][Branch1][C][N][=O][C][=Ring1][#Branch2] | c13cc(F)ccc15.c15cnn4c1.C4(C)C(N)=O.CCCC2.O23 |
CC(C)c1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1 | 1847250 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | c16ccccc15.N13CCN4CC1.C2(=O)C3C.C4C(F)F.CC6C.N25 |
CC(=O)NC(CC(=O)N1CC(C)OC(C)C1)c1cccs1 | 599144 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | N13CC(C)OC(C)C1.C45CC3=O.c15cccs1.CC2=O.N24 |
O=C(NCc1ccccc1)c1nc2ncccc2o1 | 1099043 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15nc2ncccc2o1.c16ccccc1.O=C35.N34.C46 |
COC(=O)c1cc(F)c(C)c(NCC(=O)NCC(F)(F)F)c1 | 935460 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C] | c17cc6c(C)c(F)c1.C5C(F)(F)F.C4C3=O.C27=O.CO2.N46.N35 |
CCOC(=O)c1nnc(Cc2cccc(F)c2)o1 | 229633 | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][=N] | c17cccc(F)c1.c15nnc6o1.C35=O.CC4.O34.C67 |
Cc1ccoc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 | 615096 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c15cccc6c1.Cc1ccoc17.c18ccccc1.C37=O.C48=O.N35.N46 |
CC(C)CN(C)C(=O)Nc1cccc2c1OCCO2 | 693179 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c16cccc2c1OCCO2.CC(C)C5.N35C.C34=O.N46 |
O=C(CCSc1ccccc1)Nc1ccc2c(c1)OCCO2 | 1637739 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16ccccc1.O=C3CC4.S46.N35 |
CCc1n[nH]c(C2CN(Cc3cccc(C(N)=O)c3)CCO2)n1 | 1457367 | [C][C][C][=N][NH1][C][Branch2][Ring1][O][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C18CN4CCO1.c17cccc5c1.c16n[nH]c8n1.C5(N)=O.CC6.C47 |
CNC(=O)c1cccc(CCNC(=O)N(C)Cc2ccccn2)c1 | 1167233 | [C][N][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][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cccc%10c1.c19ccccn1.C38=O.C%10C6.C45=O.N57C.CN3.N46.C79 |
COc1ncccc1CNC(=O)CN(C)C(C)=O | 618479 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O] | c14ncccc17.C2(=O)C6.N36C.C3(C)=O.CO4.C57.N25 |
CSc1ccccc1NCc1ccc2c(c1)OCO2 | 364744 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccccc14.CS6.N34.C35 |
Cc1cc(CN(C)C(=O)Nc2nc(C)c(-c3ccccc3)s2)no1 | 585804 | [C][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][=N][O][Ring2][Ring1][#Branch1] | c17nc(C)c9s1.Cc1cc8no1.c19ccccc1.N46C.C45=O.C68.N57 |
CCS(=O)(=O)N1CCN(C(=O)Nc2cc(Cl)ccc2C)CC1 | 1690151 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | c16cc(Cl)ccc1C.N15CCN3CC1.CCS5(=O)=O.C34=O.N46 |
Cc1ncsc1CCN(C)C(=O)CCC(=O)c1ccc(F)cc1 | 1038553 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2(=O)CCC4=O.c14ccc(F)cc1.Cc1ncsc15.C5C3.N23C |
CCCCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1 | 373495 | [C][C][C][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][=C][Ring1][=C] | c14ccc6cc1.CCCCC3=O.c15nccn1C.C56=O.N34 |
O=C(c1cc(-c2ccccc2)on1)N1CCC(O)(CO)CC1 | 920459 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2] | N13CCC5(O)CC1.c14cc6on1.c16ccccc1.O=C34.C5O |
COCc1c(C(=O)NC(C)C)nnn1-c1ccc(Cl)cc1 | 521119 | [C][O][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][=N][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16c5nnn17.c17ccc(Cl)cc1.C25=O.C4(C)C.CO3.C36.N24 |
COc1ccccc1-c1nc(C2CC2)c(C#N)s1 | 1243145 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch2] | c15nc4c(C#N)s1.c13ccccc15.C14CC1.CO3 |
CCCNC(=O)C(N)c1ccccc1C(F)(F)F | 1263382 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc15.C2(=O)C4N.C5(F)(F)F.CCC3.N23 |
COc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1OC | 262046 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c15ccc7cc16.c19ccccc1.C189CC1.C48=O.CO5.N47.O6C |
CC(C)OCCNC(=O)N1CCN(C(C)c2ccsc2)CC1 | 1934637 | [C][C][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N14CCN8CC1.c19ccsc1.CC5C.C6C7.C34=O.C89C.O56.N37 |
Cc1noc(C)c1CNc1ccc(Cl)cc1Cl | 327360 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.Cc1noc(C)c14.C24.N23 |
CCn1ncc(-c2cc(C)c(C)cc2OC)c(CO)c1=O | 1143299 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][=C][Branch1][Ring1][C][O][C][Ring2][Ring1][C][=O] | n14ncc6c5c1=O.c16cc(C)c(C)cc13.CC4.O3C.C5O |
Cn1c(=O)oc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21 | 1851851 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | Cn1c(=O)oc2ccc6cc21.c17ccc2c(c1)OCO2.C57=O.N56 |
CCOC(=O)Nc1ccc(NC(=O)NCC2COCCO2)cc1 | 772997 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][P] | c19ccc%10cc1.C1%11COCCO1.C34=O.C56=O.CC7.O37.N49.N5%10.N68.C8%11 |
CCC(C)n1nccc1NC(=O)C(C)Nc1ccc(OC)nc1 | 1456089 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c16ccc3nc1.n17nccc15.C2(=O)C4C.CCC7C.N25.N46.O3C |
Cc1cc(NC(=O)c2ccc(N(C)C)c(F)c2)[nH]n1 | 698168 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C] | c16ccc5c(F)c1.Cc1cc4[nH]n1.C36=O.N5(C)C.N34 |
O=C(NCCNc1ncccn1)NC1CCCCC1 | 1824517 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16ncccn1.C17CCCCC1.O=C23.C4C5.N24.N56.N37 |
CN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(Cn2cccn2)cc1 | 929335 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c18ccc(C#N)cc1.c16ccc9cc1.n17cccn1.CN35.C34=O.C58.N46.C79 |
COCCN1CC(C(=O)Nc2ccccc2N(C)C)CC1=O | 1653212 | [C][O][C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][P][=O] | N18CC7CC1=O.c15ccccc16.C4C8.C37=O.N6(C)C.CO4.N35 |
COc1ccc(C(=O)CCC(=O)N2CCCc3ccccc32)cc1 | 831846 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][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.c15ccc6cc1.C6(=O)CCC4=O.CO5 |
O=C(CNc1ccccc1F)c1ccc2c(c1)OCCO2 | 709688 | [O][=C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccccc1F.O=C5C3.N34 |
Cc1ccc(NC(=O)c2cc(=O)c3cc(N)ccc3o2)cc1 | 1141851 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16cc(=O)c2cc(N)ccc2o1.Cc1ccc5cc1.C46=O.N45 |
COC(=O)CC1CCN(C(=O)c2cn(C)c3ccccc23)CC1 | 1228127 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16cn(C)c2ccccc12.C17CCN5CC1.C4(=O)C7.C56=O.CO4 |
N#Cc1c(F)cccc1N1CCN(C(=O)c2ccncc2)CC1 | 1804249 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N#Cc1c4cccc1F.N14CCN3CC1.c15ccncc1.C35=O |
CCOC(=O)C1=C(c2ccc(O)cc2)NC(=O)NC1C | 1586986 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=C][C] | C3(=O)C1=C(c2ccc(O)cc2)NC(=O)NC1C.CC4.O34 |
Cc1ccccc1C(C)NC(=O)c1cc(S(N)(=O)=O)oc1C | 1278624 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][=Ring1][=Branch2][C] | c14cc(S(N)(=O)=O)oc1C.Cc1ccccc15.C35C.C24=O.N23 |
CCOc1ccc(CCC(=O)NCc2cccnc2)cc1N | 794007 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N] | c15ccc7cc1N.c18cccnc1.C7CC3=O.CC4.O45.N36.C68 |
CC(C)(CNC(=O)COc1ccccc1O)N1CCOCC1 | 1576885 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1O.N15CCOCC1.CC5(C)C6.C2(=O)C3.N26.O34 |
CCOc1ccccc1N1CCN(C(=O)Cn2nc(C)cc2C)CC1 | 645547 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | c15ccccc16.N16CCN3CC1.n17nc(C)cc1C.C3(=O)C7.CC4.O45 |
CCc1ccccc1N1CC(C(=O)NCC2CC=CCC2)CC1=O | 797819 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=O] | c17ccccc18.N18CC5CC1=O.C16CC=CCC1.C35=O.CC7.N34.C46 |
CCCc1cc(C(=O)N2CCC(O)(c3cccnc3)CC2)no1 | 1240078 | [C][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][O][Ring2][Ring1][Ring2] | N14CCC7(O)CC1.c16cc5no1.c17cccnc1.CCC6.C45=O |
CCCCNC(=O)C1CC(=O)N(C2CCOCC2)C1 | 1398416 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N6C1.C16CCOCC1.CCCC4.C35=O.N34 |
CCCCS(=O)(=O)NCC(=O)NC1CCCC1(C)C | 1737326 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] | CCCCS4(=O)=O.C15CCCC1(C)C.C3C2=O.N34.N25 |
Cc1ccc(S(=O)(=O)NC2CCC(O)CC2)c(Cl)c1 | 458665 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)c(Cl)c1.C14CCC(O)CC1.N34 |
O=C(NC1CCCCCC1)c1cc(F)cc2[nH]cnc12 | 644843 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.C14CCCCCC1.O=C35.N34 |
O=C(c1cccc2nccnc12)N1CCOC(C(F)(F)F)C1 | 1006784 | [O][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | c14cccc2nccnc12.N13CCOC5C1.C5(F)(F)F.O=C34 |
N#CC(C(=O)COc1ccccc1)c1nc2ccccc2[nH]1 | 100136 | [N][#C][C][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.N#CC5C(=O)C3.c14ccccc1.O34 |
COc1nccc(N(C)C)c1NC(=O)C(C)c1ccsc1 | 1891106 | [C][O][C][=N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | c13nccc4c15.C2(=O)C6C.c16ccsc1.N4(C)C.CO3.N25 |
CC(O)(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1 | 836360 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch2][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][C][C][C][Ring1][Ring1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.CC5(O)C3.C15CC1.N34 |
CN(C(=O)C1CCCN(CC(F)(F)F)C1)c1ccc(F)c(F)c1 | 1570645 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.C15CCCN3C1.C3C(F)(F)F.CN24.C25=O |
CN(C)C(=O)c1cccc(C(=O)OCC2CCCCO2)c1 | 1085222 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][S] | c16cccc7c1.C18CCCCO1.CN4C.C46=O.C37=O.O35.C58 |
CNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 | 1189802 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | c17ccc(Cl)c(Cl)c1.N16CCN4CC1.C3(=O)C6.C45=O.CN3.N57 |
O=C(CN1CCOC2CCCC21)N1CCNCC1 | 592724 | [O][=C][Branch1][#C][C][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1] | N14CCOC2CCCC21.N13CCNCC1.O=C3C4 |
CN(Cc1cccnc1)C(=O)c1ccn(-c2ccccc2F)n1 | 1558351 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N] | c17ccccc1F.c16cccnc1.c15ccn7n1.CN34.C35=O.C46 |
CN1CC(C(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1=O | 618265 | [C][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | CN1CC6CC1=O.N14CCC7CC1.N15CCCC1.C46=O.C57=O |
CS(=O)(=O)NCCCNC(=O)c1cccc(-c2ccoc2)c1 | 1909384 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.c18ccoc1.CS6(=O)=O.C4CC5.C37=O.N46.N35 |
O=C(Cn1nc2c(cc1=O)CCCCC2)NCCN1CCOCC1 | 1521734 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][#Branch2][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | n16nc2c(cc1=O)CCCCC2.N15CCOCC1.O=C3C6.C4C5.N34 |
C#CCNC(=O)COC(=O)C1=NC(C)C(C(=O)OC)=C1C | 514027 | [C][#C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C] | C2(=O)C1=NC(C)C(C3=O)=C1C.C4(=O)C5.C#CC6.N46.O25.O3C |
COc1ccc(NC(=O)NCCC(O)C(C)(C)C)cc1 | 1704704 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | C5CC(O)C(C)(C)C.c14ccc6cc1.C23=O.CO4.N26.N35 |
O=C(Nc1ncccn1)C1CC(=O)N(CCc2ccc(F)cc2)C1 | 343998 | [O][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | C15CC(=O)N6C1.c17ccc(F)cc1.c14ncccn1.O=C35.C6C7.N34 |
CNC(=O)c1cccc2cccc([S+]([O-])c3ccccc3CO)c12 | 8863 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Branch1][#C][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][S] | c15cccc2cccc([S+]([O-])c3ccccc36)c12.C45=O.CN4.C6O |
Cc1ccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c(C)c1 | 1824357 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n16cnc2c(cnn2C)c1=O.Cc1ccc5c(C)c1.C4C(O)C6.O45 |
Cc1nnc2n1CCN(Cc1nc(-c3ccco3)no1)C2 | 934398 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][P] | Cc1nnc2n1CCN4C2.c15nc6no1.c16ccco1.C45 |
CNC(=O)c1cccc(OCc2ccc(C(=O)N3CCCC3)cc2)c1 | 1190526 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch1] | c18cccc7c1.c1%10ccc9cc1.N15CCCC1.C48=O.C59=O.CN4.O67.C6%10 |
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C)CC2)cc1C | 717144 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc(S5(=O)=O)cc1C.N13CCN(C)CC1.C4CC3=O.N45 |
COCCCNC(=O)c1cc(C)nc2c1c(=O)n(C)c(=O)n2C | 464015 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16cc(C)nc2c1c(=O)n(C)c(=O)n2C.C4CC5.C36=O.CO4.N35 |
CCOc1cc(=O)n2c(c1C(=O)Nc1ccc(C)cc1)CCC2 | 908435 | [C][C][O][C][=C][C][=Branch1][C][=O][N][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c15cc(=O)n2c(c17)CCC2.c16ccc(C)cc1.C37=O.CC4.O45.N36 |
CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccccc1F | 1876555 | [C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccc2ccc(=O)oc2c1.c17ccccc1F.CC4C3=O.O45.N36.C67 |
COc1cccc(OCc2cc(C(=O)NCc3ccon3)n[nH]2)c1 | 231033 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][O][N][=Ring1][Branch1][=N][NH1][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.c1%10cc9n[nH]1.c1%11ccon1.C49=O.CO6.O57.C5%10.N48.C8%11 |
COc1ccc(F)cc1NC(=O)c1cc(C#N)c[nH]1 | 1447983 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] | c13ccc(F)cc14.c15cc(C#N)c[nH]1.C25=O.CO3.N24 |
Cc1csc(=O)n1CC(=O)NCCc1cccc(Cl)c1 | 1610826 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1csc(=O)n14.c15cccc(Cl)c1.C4C2=O.C3C5.N23 |
Cc1c(F)cc(C(=O)NCC(F)(F)F)cc1NC(=O)C(C)C | 947672 | [C][C][=C][Branch1][C][F][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | Cc1c5cc6cc1F.C4C(F)(F)F.C3(=O)C(C)C.C26=O.N24.N35 |
COC(=O)CCNC(=O)CN1CCCc2ccccc21 | 904234 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N16CCCc2ccccc21.C3(=O)CC5.C4(=O)C6.CO3.N45 |
CCNc1ncc(C(=O)N2CCCC(COc3ccccc3)C2)s1 | 1370464 | [C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][S][Ring2][Ring1][Branch1] | N14CCCC%10C1.c18ncc9s1.c16ccccc1.C49=O.CC7.N78.C5%10.O56 |
CS(=O)(=O)NCCNC(=O)COc1ccccc1F | 407288 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.CS7(=O)=O.C2(=O)C3.C5C6.N57.N26.O34 |
O=C(Cc1noc2ccccc12)Nc1ccc(F)cn1 | 824873 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | c15noc2ccccc12.c14ccc(F)cn1.O=C3C5.N34 |
COc1ccc(NC(=O)c2cnc3ccc(C)cn23)c(OC)c1 | 1378473 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cnc2ccc(C)cn12.c15ccc7c6c1.C48=O.CO5.N47.O6C |
CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCC1 | 1090318 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] | CC(C)S(=O)(=O)c1ccccc13.N12CCC1.C23=O |
COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1 | 1763748 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c16cccc(O)c1.c18cc7no1.C47=O.CO5.N46 |
COc1cccc(-c2nnc3n2N=C(C(F)(F)F)CS3)c1 | 432245 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15nnc2n1N=C(C(F)(F)F)CS2.c14cccc5c1.CO4 |
CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCC1C(N)=O | 1826468 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O] | N13C=Cc2ccccc2C1CC4=O.N14CCCC15.CC3=O.C5(N)=O |
Cc1cscc1C(=O)N1CC2OCCN(Cc3ccccc3)C2C1 | 1345140 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S] | N14CC2OCCN5C2C1.Cc1cscc16.c17ccccc1.C46=O.C57 |
CCCNC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 | 175593 | [C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc(C)c(C)c1.C2(=O)C4.CCC3.N23.N45 |
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