SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccccc1OCC(CC#N)N1CCOCC1 | 786957 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Ring2][C][C][#N][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc13.C2C4CC#N.N14CCOCC1.O23 |
COc1ccc(C(=O)Oc2ccccc2C(F)(F)F)nn1 | 1178050 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring2][Ring1][Ring1] | c14ccc6nn1.c15ccccc17.C7(F)(F)F.C36=O.CO4.O35 |
O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1 | 411829 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][N][=C][S][Ring1][Branch1] | n15ncc2ccccc2c1=O.c14nncs1.O=C3C5.N34 |
Cc1ccc(CNC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)cc1 | 964843 | [C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | c18ccc(F)c(F)c1.Cc1ccc9cc1.C17CN5C1.C47=O.C58=O.C69.N46 |
O=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccccc1 | 1790516 | [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(Br)c[nH]1.c17ccccc1.O=C3C4.C26=O.O24.N35.C57 |
CC(=O)c1ccc2c(c1)N(C(C)C(=O)OC1CCCCC1)C(=O)CO2 | 321176 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][Ring1] | c15ccc2c(c1)N(C(C)C3=O)C(=O)CO2.C14CCCCC1.CC5=O.O34 |
COc1ccc2c(c1)cc(C(=O)NC1CCCC1CO)n2C | 1424076 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][O][N][Ring1][S][C] | c14ccc2c(c1)cc6n2C.C15CCCC17.C36=O.CO4.N35.C7O |
CC(C)(C)C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1 | 371252 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c17cccc(C#N)c1.N14CCC6CC1.CC(C)(C)C4=O.C36=O.O35.C57 |
COC(=O)c1sc(NC(=O)c2ccccc2C)c(C(N)=O)c1C | 194009 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][C][C] | c16sc5c8c1C.c17ccccc1C.C36=O.C47=O.C8(N)=O.CO3.N45 |
Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n(C(C)C)n1 | 255872 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] | c15ccc(S(C)(=O)=O)cc1.Cc1cc4n6n1.C35=O.C6(C)C.N34 |
COC(=O)c1cc2ccccc2cc1NC(=O)c1ccnnc1 | 1391407 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1] | c16cc2ccccc2cc15.c17ccnnc1.C36=O.C47=O.CO3.N45 |
CC(C)C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1 | 176291 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(=O)[nH]c2ccccc12.c15ccccc1.CC(C)C3=O.N345.C46 |
O=C(Nc1cccc2cccnc12)c1ccc(-n2cccn2)cc1 | 198116 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14cccc2cccnc12.c15ccc6cc1.n16cccn1.O=C35.N34 |
Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 | 465413 | [C][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc6cc8n1.c17ccccc1.n18cccn1.C3(=O)C7.C4C5.N46.N35 |
CCC(=O)Nc1nnc(CCCc2ccccc2)s1 | 197772 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | c14nnc5s1.c16ccccc1.CCC3=O.C5CC6.N34 |
CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C)cc2)CC1 | 1213110 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | CCCCS5(=O)=O.N15CCC6CC1.c14ccc(C)cc1.C36=O.O34 |
CCC(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 | 102244 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C] | N15CCCCS1(=O)=O.c14ccc5cc1.CCC3=O.N34 |
COCC(=O)Nc1cc(OC)ccc1N1CCCC1=O | 1032042 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][=O] | c15cc4ccc16.N16CCCC1=O.C3C2=O.CO3.N25.O4C |
CCC(=O)N1CCCc2ccc(NS(C)(=O)=O)cc21 | 181821 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Ring1][#C] | N13CCCc2ccc5cc21.CCC3=O.S4(C)(=O)=O.N45 |
CCC(C)C(NC(=O)Cc1nc(-c2cccs2)oc1C)C(N)=O | 1701366 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][Branch1][C][N][=O] | CCC(C)C4C(N)=O.c15nc6oc1C.c16cccs1.C3(=O)C5.N34 |
Cc1nc(CCNC(=O)C2(c3ccc(F)cc3)CCC2)cs1 | 587060 | [C][C][=N][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | c18ccc(F)cc1.Cc1nc7cs1.C168CCC1.C7C5.C46=O.N45 |
Cc1cccc(NC(=O)c2ccc(Cn3cccn3)o2)c1C | 518372 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.c16ccc8o1.n17cccn1.C46=O.N45.C78 |
Cc1cc(Cl)ccc1NC(=O)COc1ccc(N)cc1F | 1129208 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] | Cc1cc(Cl)ccc15.c14ccc(N)cc1F.C2(=O)C3.N25.O34 |
Cc1oc(C(=O)NC(C)c2ccccc2)cc1S(N)(=O)=O | 1307226 | [C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][S][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c16ccccc1.C35=O.C46C.N34 |
CCn1nc(C)c(Cl)c1C(=O)NCCn1cccn1 | 1821028 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1] | n15nc(C)c(Cl)c14.n16cccn1.C24=O.C3C6.CC5.N23 |
C(=Cc1ccnc(N2CCOCC2)n1)c1ccccc1 | 1874438 | [C][=Branch2][Ring1][Ring2][=C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=4c1ccnc3n1.C=4c1ccccc1.N13CCOCC1 |
CCc1onc(C)c1NC(=O)c1cc2ccccc2oc1=O | 1326787 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c16onc(C)c14.C35=O.CC6.N34 |
CC1=C(C(=O)Nc2cc(C)on2)C(c2ccc(F)cc2)NC(=O)N1 | 213570 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(F)cc1.c14cc(C)on1.N34 |
COc1cccc(-c2noc(Cn3nc(C)cc3C)n2)c1 | 1887437 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | c14cccc7c1.n15nc(C)cc1C.c17noc6n1.CO4.C56 |
CNC(=O)c1cc(NC(=O)Cc2ccccc2)n(C)n1 | 541398 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][S] | c16cc5n(C)n1.c17ccccc1.C4(=O)C7.C36=O.CN3.N45 |
CC(=O)N(C)C1CCN(C(=O)c2cc3ccccc3cc2O)CC1 | 927694 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][Ring2][Ring1][Ring1] | c17cc2ccccc2cc1O.C16CCN5CC1.CC4=O.N46C.C57=O |
Oc1cccc(-c2nc3c(cnn3C3CCCC3)[nH]2)c1 | 313919 | [O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1] | c15nc2c(cnn24)[nH]1.Oc1cccc5c1.C14CCCC1 |
CC(C)CC(=O)N1CCCN(C(=O)c2cc3n(n2)CCCO3)CC1 | 1167852 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c16cc2n(n1)CCCO2.N14CCCN5CC1.CC(C)CC4=O.C56=O |
CCOc1ccc(C2CCCN2C(=O)C(O)c2ccccc2)cc1 | 1044895 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.C17CCCN13.c16ccccc1.C3(=O)C6O.CC4.O45 |
CC(C)CC(=O)N1CCCCC1CNS(C)(=O)=O | 564697 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | N12CCCCC15.CC(C)CC2=O.S4(C)(=O)=O.C35.N34 |
Cc1ccc(Cc2nnc(NC(=O)Cc3ccccc3)o2)cc1C | 479823 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.c16nnc5o1.c18ccccc1.C4(=O)C8.C67.N45 |
Cc1n[nH]cc1NC(=O)C(C)NC(=O)c1ccco1 | 695528 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1n[nH]cc15.C2(=O)C4C.c16ccco1.C36=O.N25.N34 |
NC(=O)Nc1ccc(-c2csc(CCc3ccccc3)n2)cc1 | 1002037 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c18csc6n1.c17ccccc1.NC4=O.C6C7.N45 |
O=C(Cc1cccs1)Nc1ccc(-n2cccn2)cc1 | 400363 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.c15cccs1.n16cccn1.O=C3C5.N34 |
CC(C)(C)c1cnc(C(=O)N(CCO)Cc2cccnc2)o1 | 1217634 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | c17cnc6o1.c18cccnc1.CC7(C)C.C36=O.N345.C4CO.C58 |
O=C1CCC(C(=O)Nc2ccc(F)c(Br)c2)N1 | 1022128 | [O][=C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][N][Ring1][S] | c14ccc(F)c(Br)c1.O=C1CCC5N1.C35=O.N34 |
Cn1ccc(C(=O)Oc2cccc3c2CCCC3=O)cc1=O | 1213624 | [C][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O][=C][C][Ring2][Ring1][Ring2][=O] | c15cccc2c1CCCC2=O.Cn1ccc6cc1=O.C46=O.O45 |
CCOC(=O)c1c(C)[nH]c(-c2ccccc2OC)c1N | 1620967 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=C][N] | c16c(C)[nH]c7c1N.c17ccccc15.C36=O.CC4.O34.O5C |
CCNC(=O)COc1cccc(NC(=O)N(C)Cc2ccccc2)c1 | 590558 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc%10c1.c1%11ccccc1.C3(=O)C6.C45=O.N59C.CC8.N38.O67.N4%10.C9%11 |
Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | 40264 | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] | Nc1ccc(S4(=O)=O)cc1.C15CCCO1.N34.C35 |
Cc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)cn1 | 535503 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | N14CCCc2c6cccc21.Cc1ccc5cn1.C45=O.C6(N)=O |
COc1ccc(-c2cnc(CNCc3cccnc3)s2)c(OC)c1 | 1724461 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14ccc%10c5c1.c1%10cnc8s1.c19cccnc1.CO4.C68.N67.C79.O5C |
CCC(C)NC(=O)c1ccc(NC(=O)c2cc(C(C)C)[nH]n2)cc1 | 745595 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][=C][Ring1][P] | c18ccc6cc1.c17cc9[nH]n1.CCC5C.C38=O.C47=O.C9(C)C.N35.N46 |
CCn1c(CNc2c(C)nn(C)c2C)nc2ccccc21 | 1816578 | [C][C][N][C][Branch1][P][C][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n15c6nc2ccccc21.c14c(C)nn(C)c1C.CC5.C36.N34 |
Cn1nc(C2CCCN(C(=O)C3CC3)C2)n(-c2ccccc2)c1=O | 919254 | [C][N][N][=C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1nc7n6c1=O.C17CCCN4C1.c16ccccc1.C45=O.C15CC1 |
COC1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1 | 1355075 | [C][O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | C15CCCN3C1.c17cccc6c1.C3(=O)C7.C4C#N.CO5.O46 |
COCc1nc(CCc2ccccc2)sc1CO | 1243524 | [C][O][C][C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][O] | c14nc5sc16.c17ccccc1.C5C7.CO3.C34.C6O |
c1ccc2c(c1)CCC21CN(Cc2cnc3ncccn23)CCO1 | 1446089 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring1][S] | c1ccc2c(c1)CCC21CN4CCO1.c15cnc2ncccn12.C45 |
CCS(=O)(=O)c1ccc(-c2cc(C#N)c(C(C)C)o2)cc1 | 1144248 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][#Branch2][C][=C][Ring1][S] | CCS(=O)(=O)c1ccc4cc1.c14cc(C#N)c3o1.C3(C)C |
CC(C)(C)Oc1cc(CNC(=O)C2CCNC(=O)C2)ccn1 | 1919035 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=N][Ring1][P] | c15cc8ccn1.C17CCNC(=O)C1.CC4(C)C.C37=O.O45.C68.N36 |
Cc1cccc(CNC(=O)Nc2cccc(F)c2F)n1 | 688319 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring1] | c16cccc(F)c1F.Cc1cccc7n1.C34=O.C57.N35.N46 |
Cc1noc(C)c1COc1cc(C(=O)OC(C)C)ccc1N | 471931 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][N] | c15cc6ccc1N.Cc1noc(C)c17.C26=O.C4(C)C.C37.O35.O24 |
CC(NC(=O)C1CCCC1)c1ccc(NC(=O)NC2CC2)cc1 | 595892 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c1%10ccc7cc1.C19CCCC1.CC6%10.C39=O.C45=O.C18CC1.N36.N47.N58 |
CCOc1ccc(C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 | 374908 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.C7(=O)CCC3=O.c16cc(C)ccn1.CC4.O45.N36 |
Cn1ccnc1SCC(=O)NCC(F)(F)F | 526650 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cn1ccnc15.C3C(F)(F)F.C4C2=O.S45.N23 |
CCCc1nnsc1C(=O)NCc1nc(C)no1 | 594239 | [C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c15nnsc14.c16nc(C)no1.CCC5.C24=O.N23.C36 |
CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3o2)cc1 | 161579 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18cc2ccccc2o1.c17ccc6cc1.CC5=O.C48=O.N57.O46 |
CCc1nc(COC(=O)CNC(=O)c2ccc(C)s2)cs1 | 363934 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c18nc9cs1.c17ccc(C)s1.C3(=O)C6.C47=O.CC8.C59.O35.N46 |
O=c1ccc(CNc2cc(Cl)cc(Cl)c2)c[nH]1 | 1265549 | [O][=C][C][=C][C][Branch1][P][C][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][NH1][Ring1][S] | c14cc(Cl)cc(Cl)c1.O=c1ccc5c[nH]1.C35.N34 |
O=C(C1CCC1)N(CC(F)(F)F)c1ccccn1 | 913111 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccn1.C3C(F)(F)F.C15CCC1.O=C25.N234 |
CCN(CC(C)C#N)c1ccc(S(N)(=O)=O)cc1N | 569960 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N] | c14ccc(S(N)(=O)=O)cc1N.C3C(C)C#N.N234.CC2 |
CC(=O)N1CCC(c2nc(C3CC3)ncc2-c2ccncc2)CC1 | 1617825 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c15nc6ncc17.N14CCC5CC1.c17ccncc1.CC4=O.C16CC1 |
CCOc1cc(C)ccc1NC(=O)CSc1ccncc1 | 761537 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cc(C)ccc16.c17ccncc1.C2(=O)C5.CC3.O34.N26.S57 |
O=C(c1c(F)cccc1F)N1CCC(CO)CC1 | 1639625 | [O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c13c(F)cccc1F.N12CCC4CC1.O=C23.C4O |
Cc1nn2ccccc2c1C(=O)NCCC(=O)NC1CCCCC1 | 1172008 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn2ccccc2c17.C16CCCCC1.C5CC4=O.C37=O.N35.N46 |
Cc1occc1C(=O)Nc1nc2c(s1)CN(C)CC2 | 370543 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2] | c14nc2c(s1)CN(C)CC2.Cc1occc15.C35=O.N34 |
COc1ccc(CCNC(=O)NCc2sccc2C)cc1 | 387216 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15ccc9cc1.c18sccc1C.C9C6.C34=O.CO5.N36.N47.C78 |
CC(C)(C)OC(=O)N1CCCC(COc2ncccc2O)C1 | 1449697 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#C] | N14CCCC8C1.c17ncccc1O.CC5(C)C.C34=O.O35.C68.O67 |
COCCN1CCN(C(=O)Cc2cccc(OCC#N)c2)CC1 | 1374617 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N17CCN3CC1.c18cccc6c1.C3(=O)C8.C4C7.C5C#N.CO4.O56 |
CCOCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1 | 85314 | [C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC16.c16cccc(O)c1.C4C5.CC3.O34.O25 |
NC(=O)CCn1nc(-c2cccs2)c2c1CCNC2 | 1257103 | [N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][C][C][N][C][Ring1][=Branch1] | n13nc4c2c1CCNC2.NC(=O)CC3.c14cccs1 |
CCCn1nnnc1CNc1cccc(Cl)c1F | 1718193 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c13cccc(Cl)c1F.n14nnnc15.CCC4.C25.N23 |
CN(CCC(F)(F)F)C(=O)c1ccc([S+](C)[O-])cc1 | 895982 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c14ccc([S+](C)[O-])cc1.C3CC(F)(F)F.CN23.C24=O |
CCC(=O)N1CCN(c2cccc(C)c2)C(=O)C1C | 488193 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C] | N13CCN4C(=O)C1C.c14cccc(C)c1.CCC3=O |
COc1cccc(C(=O)Nc2cc(C)c(Br)cn2)c1F | 1395065 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=N][Ring1][Branch2][=C][Ring1][P][F] | c14cccc6c1F.c15cc(C)c(Br)cn1.C36=O.CO4.N35 |
COc1ccc(F)cc1C(=O)Nc1nnc(C)s1 | 1801778 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c13ccc(F)cc15.c14nnc(C)s1.C25=O.CO3.N24 |
Cc1ccc2c(C)c(C(=O)NCc3noc(C4CCCO4)n3)oc2c1 | 1404004 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2c(C)c7oc2c1.c18noc9n1.C19CCCO1.C57=O.N56.C68 |
CC(C)c1ccc(-c2ncc(C(=O)NC3CC3)c(N)n2)cc1 | 1132099 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c18ncc6c(N)n1.c17ccc8cc1.CC7C.C46=O.C15CC1.N45 |
COc1cccc(C(=O)NCc2ccc(C)s2)c1O | 643463 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S][O] | c14cccc6c1O.c17ccc(C)s1.C36=O.CO4.N35.C57 |
COC(=O)c1n[nH]c2c(OC(F)(F)F)cccc12 | 1317152 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][O] | c15n[nH]c2c4cccc12.O4C(F)(F)F.C35=O.CO3 |
CCCCS(=O)(=O)Nc1cccc(C(=O)OC)c1 | 137245 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2] | CCCCS3(=O)=O.c14cccc5c1.C25=O.N34.O2C |
CCC(C)NC(=O)c1ccc(NCC(=O)OC)c(C)c1 | 677686 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][Ring1][=N] | c17ccc6c(C)c1.CCC4C.C5C2=O.C37=O.N34.N56.O2C |
CC(NC(=O)C1Cc2ccccc2O1)c1ccc(S(N)(=O)=O)cc1 | 436508 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(N)(=O)=O)cc1.C15Cc2ccccc2O1.CC46.C35=O.N34 |
Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1 | 140243 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc2[nH]c(=O)ccc2c1.Cc1ccc6cc1.C46.N45 |
Cc1ccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)cc1F | 55766 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][F] | c16ccc2c(c1)OCO2.Cc1ccc5cc1F.n15cc6[nH]c1=O |
Cc1cc(-c2ncnn2CCc2ccccc2)[nH]n1 | 1403469 | [C][C][C][=C][Branch2][Ring1][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][C] | Cc1cc5[nH]n1.c15ncnn13.c14ccccc1.C3C4 |
COc1ccc(-c2cnc(CCC(=O)Nc3ccncc3)o2)cc1 | 1862497 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c18cnc7o1.c16ccncc1.C7CC4=O.CO5.N46 |
O=C(NCCNC(=O)C1CCCCC1)c1cc2c(s1)SCC2 | 1714760 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][Ring1][=Branch1] | c17cc2c(s1)SCC2.C18CCCCC1.O=C37.C5C6.C48=O.N35.N46 |
CCSc1cc(C(=O)NCc2ncn(C)n2)ccn1 | 1415001 | [C][C][S][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][C][=N][Ring1][S] | c18cc6ccn1.c17ncn(C)n1.C36=O.CC5.S58.N34.C47 |
O=C(NCCCn1cncn1)c1cc(F)ccc1Br | 563486 | [O][=C][Branch1][N][N][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c14cc(F)ccc1Br.n15cncn1.C3CC5.O=C24.N23 |
CC(=O)Nc1cccc(NC(=O)N(C)C(C)c2ccccc2)c1C | 1109174 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | c17cccc8c1C.c19ccccc1.CC3=O.C45=O.N56C.C69C.N37.N48 |
CC(NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(C)(C)C | 1479113 | [C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][C] | c15nc2c([nH]1)c(=O)[nH]c(=O)n2C.CC4C(C)(C)C.C3(=O)CC5.N34 |
COC(=O)c1ccccc1NC(=O)CSc1nncc(=O)n1N | 1809557 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][N] | c17nncc(=O)n1N.c16ccccc15.C3(=O)C4.C26=O.CO2.N35.S47 |
Cc1ccc2ncc(C(=O)Nc3cccc(F)c3C)n2c1 | 1394803 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2ncc6n2c1.c15cccc(F)c1C.C46=O.N45 |
COc1ccc(S(=O)(=O)Cc2ncc(-c3ccccc3)o2)cc1 | 1664162 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc(S(=O)(=O)C5)cc1.c15ncc6o1.c16ccccc1.CO4 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.