SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(C(=O)c1cccc(F)c1N)C(C)COC | 745924 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][O][C] | c16cccc(F)c1N.C5(C)C3.N245.C26=O.CC4.O3C |
COc1cccc(OS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | 309921 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | O5S(=O)(=O)c1ccc2c(c1)CCC(=O)N2.c14cccc5c1.CO4 |
CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1 | 1763572 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring2][Ring1][C] | c15nc(N)cc(N)n1.CC1CCN3CC1.C3(=O)C4.S45 |
CC(C)CCC(C)(O)CNC(=O)Nc1ccccc1S(C)(=O)=O | 1164082 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1S(C)(=O)=O.CC(C)CCC(C)(O)C4.C23=O.N24.N35 |
O=S(=O)(NCCCn1cccn1)c1ccc(F)cc1Cl | 530696 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | O=S3(=O)c1ccc(F)cc1Cl.n14cccn1.C2CC4.N23 |
COc1ccc(-n2ccc(CNC(=O)NCC(=O)NC3CC3)n2)cc1 | 774609 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc%12cc1.n1%12ccc%11n1.C9C6=O.C45=O.C1%10CC1.CO7.C8%11.N48.N59.N6%10 |
CCCCc1noc(C(C)S(=O)(=O)c2nnc(C3CC3)n2C)n1 | 639710 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | C5(C)S(=O)(=O)c1nnc6n1C.c14noc5n1.CCCC4.C16CC1 |
CN1CCOC(C(=O)Nc2cccc3cnccc23)C1 | 1283983 | [C][N][C][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c15cccc2cnccc12.CN1CCOC6C1.C46=O.N45 |
COC(=O)C(C)N(C)Cc1ccc(OC)cc1OC | 1535964 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c17ccc3cc14.C2(=O)C5C.N56C.CO2.C67.O3C.O4C |
Cc1ccccc1NC(=O)NCCNS(C)(=O)=O | 580812 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc17.S6(C)(=O)=O.C23=O.C4C5.N27.N34.N56 |
Cc1ccc(-n2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1 | 318819 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc(C)c(C)c1.Cc1ccc7cc1.n17cnc6n1.C46=O.N45 |
CCn1c2ccccc2c2cc(NC(=O)CO)ccc21 | 132694 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][O][=C][C][=C][Ring1][O][Ring2][Ring1][C] | n15c2ccccc2c2cc4ccc21.C3(=O)CO.CC5.N34 |
CCCNC(=O)c1ccc(NC(=O)C2CCCN2C(=O)CCC)cc1 | 764392 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.C18CCCN15.C5(=O)CCC.CCC6.C39=O.C48=O.N36.N47 |
CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21 | 142344 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N14CCOc2ccc(Cl)cc21.C3(=O)CCC4=O.CCC5.N35 |
COc1cccc(NC(=O)COC(=O)c2ccccc2F)c1 | 71482 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18ccccc1F.C4(=O)C5.C38=O.CO6.N47.O35 |
CN(CCO)C(=O)CCS(=O)(=O)N1CCOCC1 | 496637 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)CCS4(=O)=O.N14CCOCC1.CN23.C3CO |
O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1 | 86449 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N] | c15ccccc1F.c14ccccc1.c13nnc5o1.O=C34 |
Cc1c(C(=O)N(C)CCC#N)nnn1-c1ccc2c(c1)OCCO2 | 908820 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][N][=N][N][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1c5nnn16.C4CC#N.C35=O.N34C |
CCOC(=O)c1cn[nH]c1S(=O)(=O)NC(C)CO | 492745 | [C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][O] | c16cn[nH]c1S5(=O)=O.C4(C)CO.C26=O.CC3.O23.N45 |
CC(=O)Nc1cc(C)ccc1OCc1cc(=O)n2oc(C)cc2n1 | 463232 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c17cc(=O)n2oc(C)cc2n1.c16cc(C)ccc15.CC3=O.N36.O45.C47 |
CCOCCn1nc(C(=O)OC)c2[nH]c(=O)[nH]c(=O)c21 | 1476323 | [C][C][O][C][C][N][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][#C] | n17nc6c2[nH]c(=O)[nH]c(=O)c21.C5C7.C36=O.CC4.O45.O3C |
CCCCn1nccc1NC(=O)Cn1ccccc1=O | 1705716 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | n15ccccc1=O.n14nccc13.CCCC4.C2(=O)C5.N23 |
CCOC(=O)CCCSc1nc2ccccc2c2nc(C)nn12 | 817161 | [C][C][O][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][N][Ring1][=C][Ring1][=Branch1] | c16nc2ccccc2c2nc(C)nn12.C3(=O)CCC5.CC4.O34.S56 |
C=CCn1c(SC(C)C(=O)NC2CCCCC2)nnc1C1CC1 | 483327 | [C][=C][C][N][C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16c7nnc18.C15CCCCC1.C4(C)C3=O.C=CC6.C18CC1.S47.N35 |
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1 | 1770257 | [N][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nn1c5nnc16.c16ccc(Cl)cc1.N13CCCC1.C4C3=O.S45 |
CCc1nccn1-c1cncc(C2CCCN2C(=O)COC)n1 | 1028667 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][C][Branch1][#C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=N][Ring1][S] | c16cncc7n1.c15nccn16.C17CCCN13.C3(=O)C4.CC5.O4C |
Cc1cc2nc(NCCNc3ncccc3C#N)c3ccccc3n2n1 | 1665583 | [C][C][C][=C][N][=C][Branch1][#C][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2] | Cc1cc2nc6c3ccccc3n2n1.c17ncccc1C#N.C4C5.N46.N57 |
Cc1cc(CNc2cccc3c2OCCO3)ccc1-n1cncn1 | 1214697 | [C][C][=C][C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][C][=N][C][=N][Ring1][Branch1] | c15cccc2c1OCCO2.Cc1cc6ccc17.n17cncn1.C46.N45 |
O=C(Cn1cnnn1)N1CCCC(n2nnc3cc(F)ccc32)C1 | 223965 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][C][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S] | n16nnc2cc(F)ccc21.N14CCCC6C1.n15cnnn1.O=C4C5 |
COC(=O)c1cccc(S(=O)(=O)NCc2cscn2)c1C | 903471 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][S][C] | c16cccc(S5(=O)=O)c1C.c17cscn1.C36=O.CO3.N45.C47 |
C=CCOc1cccc(NC(=O)c2ccc(N3CCOC3=O)cc2)c1 | 1669194 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc7c1.c18ccc9cc1.N19CCOC1=O.C=CC5.C48=O.O56.N47 |
CCCn1c(SCC(=O)NC(C)(C)C)n[nH]c1=O | 104978 | [C][C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][Ring1][=C][=O] | n15c6n[nH]c1=O.C4C2=O.C3(C)(C)C.CCC5.S46.N23 |
COc1ccc2oc(C(=O)OCC3CCC(=O)N3)c(C)c2c1 | 1717206 | [C][O][C][=C][C][=C][O][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2oc7c(C)c2c1.C18CCC(=O)N1.C47=O.CO6.O45.C58 |
CCN(CC)c1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1 | 889127 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c18ccc2c(c1)OCCCO2.c17ccc9cn1.N567.C49=O.CC5.C6C.N48 |
CCOCCCNC(=O)c1cc(Br)ccc1F | 306501 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c16cc(Br)ccc1F.C4CC5.C26=O.CC3.O34.N25 |
O=C(NCc1ccco1)N(Cc1ccc(F)cc1F)C1CC1 | 1689532 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] | c18ccc(F)cc1F.c17ccco1.O=C23.N356.C16CC1.N24.C47.C58 |
CCOCc1nc(CC(N)=O)nn1-c1ccc(F)c(F)c1 | 1503978 | [C][C][O][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14nc5nn16.C5C(N)=O.CC2.O23.C34 |
Cc1cccc(NC(=O)COC(=O)C2CC(=O)Nc3ccccc32)c1 | 1784037 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch2] | C4(=O)C1CC(=O)Nc2ccccc21.Cc1cccc7c1.C5(=O)C6.N57.O46 |
COc1ccc(C(=O)Nc2cccc3c2CCCN3)cc1 | 302622 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16cccc2c1CCCN2.c15ccc7cc1.C47=O.CO5.N46 |
COc1ccc(C(=O)N(C)C)cc1NC(=O)NC(C)C | 1657510 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c15ccc8cc17.C28=O.N2(C)C.C34=O.C6(C)C.CO5.N37.N46 |
COc1ccc(CCCC(=O)Nc2nc3ccc(F)cn3n2)cc1 | 1286020 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c16nc2ccc(F)cn2n1.c15ccc7cc1.C7CCC4=O.CO5.N46 |
Cc1cc(C(=O)NCC(N)=O)c(C)n1Cc1cccs1 | 1206505 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc4c(C)n15.c16cccs1.C3C(N)=O.C24=O.N23.C56 |
O=C(Nc1cccc(-n2cccn2)c1)N1CCN(CC(F)F)CC1 | 834343 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | c16cccc7c1.N14CCN5CC1.n17cccn1.C5C(F)F.O=C34.N36 |
CCC(O)c1cc2c(cc1Br)n(C)c(=O)n2C | 729190 | [C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c13cc2c(cc1Br)n(C)c(=O)n2C.CCC3O |
COC(=O)c1ccc(C(=O)Nc2cc(C)ccn2)s1 | 651106 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][S][Ring1][#C] | c15cc(C)ccn1.c16ccc7s1.C36=O.C47=O.CO3.N45 |
COc1ccnc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1 | 1371523 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c14ccnc5c1.c16cccc7c1.C3(=O)C6.C7(F)(F)F.CO4.N35 |
O=C(Cn1cnc(C2CCC2)cc1=O)NC(C1CC1)C1CC1 | 1344474 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | n15cnc8cc1=O.O=C3C5.C18CCC1.C467.C16CC1.C17CC1.N34 |
CCOc1cccc(C(=O)NC(C)C2CCCO2)c1 | 288774 | [C][C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c15cccc7c1.C18CCCO1.C37=O.C68C.CC4.O45.N36 |
CN(CCc1ccc(F)cc1)C(=O)NCc1ccc(O)cc1 | 772861 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17ccc(O)cc1.CN24.C4C6.C23=O.N35.C57 |
CCC(C(=O)Nc1ccccc1F)n1c(N)nnc1SC | 520714 | [C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C] | c13ccccc1F.n14c5nnc1N.CCC4C2=O.N23.S5C |
N#Cc1ccc(CNC(=O)N2CCc3ccccc3C2CO)c(F)c1 | 1923164 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][O][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | N15CCc2ccccc2C1CO.N#Cc1ccc7c(F)c1.C45=O.C67.N46 |
Cn1ncc(N2CCOC(CCNC(=O)NC(C)(C)C)C2)cc1=O | 1887785 | [C][N][N][=C][C][Branch2][Ring1][O][N][C][C][O][C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1ncc7cc1=O.N17CCOC8C1.C6(C)(C)C.C8C5.C34=O.N35.N46 |
O=C(Nc1nccs1)c1c(-n2cccc2)sc2c1CCCC2 | 349474 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1] | c15c6sc2c1CCCC2.c14nccs1.n16cccc1.O=C35.N34 |
COc1cccc(Nc2nnc(SCC(N)=O)s2)c1 | 76206 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][S][Ring1][#Branch2][=C][Ring1][P] | c13cccc6c1.c15nnc7s1.C4C(N)=O.CO3.N56.S47 |
CC(C)C(NC(=O)NCc1nnc2n1CCC2)c1cccs1 | 881234 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c18nnc2n1CCC2.CC(C)C57.c17cccs1.C34=O.N35.N46.C68 |
COc1cc(C)c(-c2cn3cccc(N)c3n2)cc1Cl | 1709061 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=C][N][C][=C][C][=C][Branch1][C][N][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P][Cl] | c15cn2cccc(N)c2n1.c14cc(C)c5cc1Cl.CO4 |
COc1ccccc1C(CNC(=O)c1c(C)nc2ccccn12)OC | 1526423 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][O][C] | c17c(C)nc2ccccn12.c15ccccc18.C48C6.C37=O.CO5.N36.O4C |
CCOC(=O)N1CCN(C(=O)Cc2ccc(OC)cc2)CC1 | 1592045 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | N14CCN5CC1.c18ccc7cc1.C5(=O)C8.C34=O.CC6.O36.O7C |
NC(=O)C1CCN(C(=O)CSc2nnc3n(N)cnn23)CC1 | 227625 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][C][N][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c17nnc2n(N)cnn12.C16CCN4CC1.C4(=O)C5.NC6=O.S57 |
Cc1cc(CN2CCN(C(=O)COc3ccccc3C)CC2)on1 | 738672 | [C][C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | N17CCN4CC1.c16ccccc1C.Cc1cc8on1.C4(=O)C5.C78.O56 |
Cc1nc(CSc2nc(-c3ccccc3)c(C)c(=O)[nH]2)no1 | 1550181 | [C][C][=N][C][Branch2][Ring1][O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=C][=N][O][Ring2][Ring1][Branch1] | c16nc7c(C)c(=O)[nH]1.Cc1nc5no1.c17ccccc1.C45.S46 |
CC(C)CN(C)C(=O)Nc1ccccc1CC(N)=O | 693142 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=O] | c15ccccc16.CC(C)C4.C6C(N)=O.N24C.C23=O.N35 |
CNC(=O)C1CCN(C(=O)c2cccs2)CC1 | 39039 | [C][N][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] | C16CCN4CC1.c15cccs1.C36=O.C45=O.CN3 |
N#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 | 294453 | [N][#C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2] | c15cc(Cl)c2c(c1)OCCCO2.C3(=O)C5.N#CC4.O34 |
CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)nn2)cc1 | 835781 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c1%10ccc8cc1.c19ccc7nn1.C3%10=O.C49=O.CC5.O35.N48.O67.C6C |
COCCC(=O)Nc1ccc(OCC(F)(F)F)nc1 | 933282 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c16ccc5nc1.C3CC2=O.C4C(F)(F)F.CO3.N26.O45 |
COc1ccccc1OCCNC(=O)Nc1ccccc1C#N | 1862907 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c18ccccc1C#N.c15ccccc16.C4C7.C23=O.CO5.O46.N27.N38 |
CN(C)c1ccc(C(=O)NCCC2COc3ccccc3O2)cn1 | 300171 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | C18COc2ccccc2O1.c16ccc7cn1.CN6C.C47=O.C5C8.N45 |
Cc1cc(C)n2nc(C)c(C(=O)Oc3ccccc3F)c2n1 | 953127 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(C)c6c2n1.c15ccccc1F.C46=O.O45 |
O=C(CCOc1ccc2c(c1)OCO2)NCCO | 552124 | [O][=C][Branch2][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O] | c15ccc2c(c1)OCO2.O=C3CC4.C6CO.O45.N36 |
COCC(=O)Nc1cccc(NC(=O)N(C)C(C)c2ccccc2)c1 | 938988 | [C][O][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] | c18cccc9c1.c1%10ccccc1.C6C3=O.C45=O.N57C.C7%10C.CO6.N38.N49 |
CCCn1c(-c2ccccc2)ccc(C(C)(C)O)c1=O | 1723294 | [C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][S][=O] | n13c5ccc4c1=O.c15ccccc1.C4(C)(C)O.CCC3 |
CC1CCc2c(F)cccc2C1NC(=O)N(C)Cc1cnccn1 | 1234577 | [C][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | CC1CCc2c(F)cccc2C1N3.c16cnccn1.C34=O.N45C.C56 |
COc1ccc(NC(=O)c2sccc2SCC#N)cc1 | 1591995 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][C][#N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c17sccc18.C37=O.C5C#N.CO4.N36.S58 |
CC(C)CCSc1nc2ncccc2c(=O)n1CC1CCCO1 | 1280160 | [C][C][Branch1][C][C][C][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1] | c16nc2ncccc2c(=O)n14.CC(C)CC3.C15CCCO1.S36.C45 |
CCC(=O)N1CCCC(c2csc(Nc3cnccn3)n2)C1 | 1026786 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C] | N14CCCC7C1.c17csc5n1.c16cnccn1.CCC4=O.N56 |
CCSc1nc(C)cc(C(=O)Nc2c(C)nn(C)c2C)n1 | 541299 | [C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c17nc6cc(C)n1.c15c(C)nn(C)c1C.C36=O.CC4.S47.N35 |
Cc1oc(-c2ccccc2)nc1CC(=O)OCC(=O)N1CCCC1 | 755714 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1oc7nc16.c17ccccc1.N14CCCC1.C6C3=O.C5C4=O.O35 |
CCCc1c(C)nc2ncnn2c1NCc1ccc(F)cc1 | 252782 | [C][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15c(C)nc2ncnn2c14.c16ccc(F)cc1.CCC5.N34.C36 |
CC(C(=O)NCCOc1cccnc1)c1ccc2c(c1)OCCO2 | 1073062 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c15cccnc1.CC7C3=O.C6C4.N36.O45 |
Cc1ccc(C2CCCN2C(=O)CSc2nnnn2C2CC2)cc1 | 409870 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.C17CCCN13.c16nnnn15.C3(=O)C4.C15CC1.S46 |
O=C(NCCNc1nc2ccccc2s1)C1CCOCC1 | 806106 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2s1.C17CCOCC1.O=C37.C4C5.N34.N56 |
CCc1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)o1 | 1720437 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][O][Ring2][Ring1][=Branch1] | c19ccc%10cc1.c18ccc6o1.N17CCCC1=O.C46=O.CC8.N45.C59.C7%10 |
Cc1onc(C#N)c1C(=O)Nc1cccc(Cl)c1 | 1765656 | [C][C][O][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1onc(C#N)c14.c13cccc(Cl)c1.C24=O.N23 |
Cc1cc2c(cc1C)C(CNC(=O)OC(C)(C)C)NCC2 | 1705762 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Ring2][Ring1][C] | Cc1cc2c(cc1C)C(C6)NCC2.C5(C)(C)C.C34=O.N46.O35 |
CCCCNC(=O)COc1ncnc2ccccc12 | 81049 | [C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.CCCC6.C3(=O)C4.N36.O45 |
Cc1noc(C)c1C(C)NC(=O)C1CCN(CC(F)(F)F)CC1 | 1042350 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | Cc1noc(C)c16.C15CCN4CC1.C4C(F)(F)F.C36C.C25=O.N23 |
CC(=O)NC1COC2C(Nc3nccc(C(C)(C)C)n3)COC12 | 115203 | [C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][O][C][Ring2][Ring1][Ring1][Ring1][S] | C16COC2C7COC12.c15nccc8n1.C8(C)(C)C.CC4=O.N46.N57 |
CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1C | 57665 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][C] | c16cc7ccc1C.c18ccc(F)cc1.C5C8=O.CC4=O.C37=O.N46.O35 |
COc1ccc2oc(=O)c(S(=O)(=O)N3CCCC3)cc2c1 | 282830 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2oc(=O)c(S5(=O)=O)cc2c1.N15CCCC1.CO4 |
Cc1cccc(NC(=O)C2COc3ccccc3O2)c1 | 1855 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | C16COc2ccccc2O1.Cc1cccc5c1.C46=O.N45 |
COc1cccc(CC(NC(C)=O)C(=O)Nc2cccnc2)c1 | 784648 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15cccc8c1.C8C6C4=O.c17cccnc1.C3(C)=O.CO5.N36.N47 |
CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccc(C#N)cc1 | 1154122 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.C16CCCCC1.CS4(=O)=O.C3C2=O.N345.N26 |
CC1Cc2ccccc2N1C(=O)C1CN(S(C)(=O)=O)C1 | 1691768 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2] | CC1Cc2ccccc2N13.C15CN4C1.S4(C)(=O)=O.C35=O |
CN1C(=O)Cc2cc(NC(=O)c3ccc(Br)cc3)ccc21 | 291814 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | CN1C(=O)Cc2cc5ccc21.c16ccc(Br)cc1.C46=O.N45 |
Cc1noc(CCNC(=O)c2cnn(-c3ccc(F)cc3)n2)n1 | 1181158 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][=N][Ring2][Ring1][=Branch1] | c18ccc(F)cc1.Cc1noc7n1.c16cnn8n1.C7C5.C46=O.N45 |
CCOc1cc2c(cc1NC(=O)c1cc(C(C)C)[nH]n1)OC(C)C2 | 1000098 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][O][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | c15cc2c(cc16)OC(C)C2.c17cc8[nH]n1.C37=O.C8(C)C.CC4.O45.N36 |
CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)oc1C1CC1 | 1144346 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][C][=Ring1][#C][C][C][C][Ring1][Ring1] | c15ccc(S(C)(=O)=O)cc1.c13cc5oc14.CC3=O.C14CC1 |
CCc1cc(CNC(=O)NCC(C)Oc2ccccc2F)[nH]n1 | 1022256 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][N][=Ring2][Ring1][Branch1] | c16ccccc1F.c19cc%10[nH]n1.C8C5C.C34=O.CC9.C7%10.N37.N48.O56 |
CSc1ccc(C)c(C(=O)N(C)CC(=O)NC(C)C)c1 | 1204713 | [C][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c17ccc(C)c6c1.C4C3=O.C26=O.N24C.C5(C)C.CS7.N35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.