SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(O)C(C)NC(=O)CCC2CCCO2)cc1 | 1318524 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.C7(O)C5C.C3(=O)CC6.C16CCCO1.CO4.N35 |
CCn1c(SCC(=O)NC(C)(C)C)nnc1N1CCOCC1 | 262524 | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | n16c5nnc17.N15CCOCC1.C4C2=O.C3(C)(C)C.CC6.S47.N23 |
CNC(=O)NCC(=O)Nc1ccc(C)c(OCC(F)F)c1 | 1376193 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][N] | c18ccc(C)c6c1.C7C4=O.C5C(F)F.C23=O.CN2.N37.N48.O56 |
Cn1c(COc2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O | 212161 | [C][N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c5cc(=O)n(C)c1=O.c14ccc(Cl)cc1Cl.C35.O34 |
CN(CC1CCCO1)C(=O)CNC(=O)c1ccsc1 | 1136108 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C17CCCO1.c16ccsc1.C2(=O)C5.CN24.C36=O.C47.N35 |
COC(=O)Nc1cccc(NCc2nnc(-c3ccccc3)o2)c1 | 1731900 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring1] | c17cccc8c1.c19nnc%10o1.c1%10ccccc1.C45=O.CO4.N57.N68.C69 |
COc1ccccc1CCNC(=O)NCc1sccc1C | 387206 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C] | c14ccccc18.c17sccc1C.C8C5.C23=O.CO4.N25.N36.C67 |
COc1cccc(C(C#N)N(C)C(=O)COc2ccccc2)c1 | 714453 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c16ccccc1.C78C#N.C3(=O)C4.N37C.CO5.O46 |
Cc1ccc(C(=O)NCCCCc2ccccc2)c(=O)[nH]1 | 1077484 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1ccc5c(=O)[nH]1.c16ccccc1.C4CCC6.C35=O.N34 |
O=C(NCc1cccnc1)C1CN(C(=O)COc2ccccc2F)C1 | 964156 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C] | c16ccccc1F.c19cccnc1.C18CN4C1.C4(=O)C5.O=C38.N37.C79.O56 |
CCOC(=O)c1ccc(N2Cc3cnc(C(C)(C)C)nc3C2)nc1 | 920999 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1] | N16Cc2cnc8nc2C1.c17ccc6nc1.C8(C)(C)C.C47=O.CC5.O45 |
N#CC(C(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccn1 | 557341 | [N][#C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13cc(Cl)c2c(c1)OCCO2.N#CC4C3=O.c14ccccn1 |
CCN(Cc1cccc(C)c1)C(=O)NC(C)COC | 1221113 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C] | c18cccc(C)c1.C7(C)C4.N256.C23=O.CC5.C68.N37.O4C |
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C1CCCCCC1 | 1469585 | [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][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1] | N13C=Cc2ccccc2C1CC4=O.C15CCCCCC1.CC3=O.N45C |
CCOCCNC(=O)c1cc(C)ccc1NC(=O)N(C)C | 1064847 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C] | c19cc(C)ccc18.C6C7.C29=O.C34=O.N4(C)C.CC5.O56.N27.N38 |
CCC(C)Nc1ncnc(N2CCC(C)CC2)c1N | 539292 | [C][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N] | c14ncnc5c1N.N15CCC(C)CC1.CCC3C.N34 |
Cc1noc(C2CCCN(Cc3cccc(OCCCC#N)c3)C2)n1 | 1412850 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][C][C][C][#N][=C][Ring1][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | C18CCCN6C1.c17cccc5c1.Cc1noc8n1.C4CCC#N.C67.O45 |
CC(C)c1nn(-c2ccccc2)cc1CNCCc1cscn1 | 1115079 | [C][C][Branch1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][C][=C][S][C][=N][Ring1][Branch1] | c15nn8cc17.c18ccccc1.c16cscn1.CC5C.C4C6.C37.N34 |
CC1CSc2nnc(-c3ccccc3F)n2N1 | 470354 | [C][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][N][Ring1][S] | CC1CSc2nnc4n2N1.c14ccccc1F |
O=C(COc1ccc(F)cc1)NCc1cnn(Cc2ccccc2)c1 | 1829358 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c15ccc(F)cc1.c18cnn7c1.c19ccccc1.O=C3C4.O45.N36.C68.C79 |
CN(Cc1ccccc1)C(=O)CN(C)c1ccc(N)cn1 | 1119771 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c15ccc(N)cn1.c16ccccc1.C2(=O)C4.CN23.N45C.C36 |
Cc1cccnc1CNC(=O)NCc1ccccc1-n1cccn1 | 1343535 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | Cc1cccnc16.c17ccccc18.n18cccn1.C23=O.C46.N24.N35.C57 |
CC(C)c1ncc(CN2CCC(Oc3cccnc3)C2)s1 | 1447191 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][C] | c17ncc8s1.N16CCC4C1.c15cccnc1.CC7C.C68.O45 |
O=C(Cc1cn2ccsc2n1)NCCCn1cccn1 | 1807072 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | c16cn2ccsc2n1.n15cccn1.O=C3C6.C4CC5.N34 |
CC(c1ccccc1Br)N1CCN(CCO)CC1 | 1865280 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccccc1Br.N12CCN3CC1.CC24.C3CO |
CNS(=O)(=O)c1cccc(CNc2nnc(C)c(C)c2C#N)c1 | 601339 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cccc6c1.c15nnc(C)c(C)c1C#N.CN4.C36.N35 |
Cn1nnc(-c2ccc(OCC(=O)NCc3cccn3C)cc2)n1 | 1514676 | [C][N][N][=N][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c19ccc6cc1.Cn1nnc9n1.c18cccn1C.C5C4=O.O56.N47.C78 |
OC1CCN(c2cccc(Nc3ncccn3)c2)CC1 | 910152 | [O][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1] | OC1CCN5CC1.c15cccc6c1.c14ncccn1.N46 |
CC(=O)Nc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1 | 289757 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | n18c(=O)oc2ccccc21.c16cccc7c1.C5(=O)C8.CC4=O.N46.N57 |
COC(=O)C(C)(C)CNC(=O)C1COc2ccc(F)cc2C1 | 1395604 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C16COc2ccc(F)cc2C1.C3(=O)C(C)(C)C5.C46=O.CO3.N45 |
COc1ccc(-c2cc(N)ncn2)cc1Br | 975513 | [C][O][C][=C][C][=C][Branch1][N][C][=C][C][Branch1][C][N][=N][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][Br] | c13ccc4cc1Br.c14cc(N)ncn1.CO3 |
CC(C)NC(=O)N1CCN(Cc2ncc(-c3cccs3)o2)CC1 | 1456264 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][P] | N15CCN7CC1.c18ncc9o1.c19cccs1.CC6C.C45=O.N46.C78 |
CNC(=O)COc1ccc(CNC(=O)c2ccc(C)[nH]c2=O)cc1 | 1077743 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | c18ccc(C)[nH]c1=O.c16ccc9cc1.C3(=O)C5.C48=O.CN3.O56.C79.N47 |
Cn1cc(NC(=O)c2nc(S(C)(=O)=O)n3ccccc23)ccc1=O | 1674071 | [C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=Ring1][=N][Ring1][=Branch1][C][=C][C][Ring2][Ring1][=Branch1][=O] | c16nc(S(C)(=O)=O)n2ccccc12.Cn1cc5ccc1=O.C46=O.N45 |
N#Cc1ccc(NC(=O)COc2nnc3ccccn23)cc1 | 169860 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16nnc2ccccn12.N#Cc1ccc7cc1.C4(=O)C5.N47.O56 |
CNC(=O)CN1CCN(C(=O)Cc2ccccc2OC)CC1 | 828282 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P] | N16CCN4CC1.c17ccccc15.C3(=O)C6.C4(=O)C7.CN3.O5C |
CC(C)CCNC(=O)NCc1cccc(NC(=O)C2CCCO2)c1 | 912094 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | c1%10cccc8c1.CC(C)CC6.C19CCCO1.C34=O.C59=O.N36.N47.C7%10.N58 |
CCOc1ccc(NC(=O)c2ccc3oc(C)nc3c2)cc1 | 702809 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc2oc(C)nc2c1.c16ccc7cc1.C48=O.CC5.O56.N47 |
O=C(NC1C(O)C(O)CC1C1CCCCC1)c1cccnc1 | 1023341 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C13C(O)C(O)CC1C1CCCCC1.c14cccnc1.O=C24.N23 |
CC(C)OC(=O)CCNS(=O)(=O)N1CCCCCC1 | 656017 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N4S(=O)(=O)N1CCCCCC1.C2(=O)CC4.CC3C.O23 |
COc1ccc(C(=O)N(C)CCOc2ccccc2)nn1 | 1715300 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][Ring1] | c15ccc8nn1.c16ccccc1.C38=O.N37C.C7C4.CO5.O46 |
Cc1nnc(CN2CCc3sccc3C2C)n1C | 674760 | [C][C][=N][N][=C][Branch1][S][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][N][Ring1][S][C] | N14CCc2sccc2C1C.Cc1nnc5n1C.C45 |
O=C(CCc1nc2ccccc2[nH]1)N1CCN(CCO)CC1 | 333914 | [O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15nc2ccccc2[nH]1.N13CCN4CC1.O=C3CC5.C4CO |
COC(=O)C(CC(C)C)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 | 374622 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | C2(=O)C5CC(C)C.C16CCN4CC1.C4(=O)C(C)(C)C.C36=O.CO2.N35 |
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(-n2cccc2)c1 | 165717 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c14cccc7c1.c15cccc6c1.N17CCCC1=O.n16cccc1.O=C35.N34 |
CCNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 | 31297 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c14ccc(S7(=O)=O)cc1.C2(=O)C3.C6(C)C.CC5.N25.O34.N67 |
Nc1cc(Cl)ccc1C(=O)NC1CCCCC1 | 324699 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Nc1cc(Cl)ccc14.C13CCCCC1.C24=O.N23 |
CC(C)CC(C)(C)C(=O)N1CCN(C(C)C(=O)N2CCCC2)CC1 | 1305187 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | CC(C)CC(C)(C)C3=O.N13CCN5CC1.C5(C)C4=O.N14CCCC1 |
O=C(NCc1ccoc1)c1ccc2[nH]c(=O)[nH]c2c1 | 670034 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(=O)[nH]c2c1.c16ccoc1.O=C35.N34.C46 |
CCS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2SC)C1 | 1607329 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][P] | N14CCCC6C1.c15ccccc17.CCS4(=O)=O.C36=O.N35.S7C |
Cc1ocnc1CNC(=O)N1CCCCC1c1cn[nH]c1 | 1755820 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | N13CCCCC16.Cc1ocnc15.c16cn[nH]c1.C23=O.C45.N24 |
CCCOc1cccc(NC(=O)c2ccc(-n3ccnn3)cc2)c1 | 1345614 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18ccc9cc1.n19ccnn1.CCC5.C48=O.O56.N47 |
Cc1ccc2[nH]c(=O)cc(C(=O)N3CC4C5CCC(CC5)C4C3)c2c1 | 978188 | [C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][Ring1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]c(=O)cc7c2c1.N16CC2C3CCC(CC3)C2C1.C67=O |
O=C(NCc1cccnc1)N(Cc1cccc(F)c1)CC1CCCO1 | 1664877 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][O][Ring1][Branch1] | c19cccc(F)c1.c18cccnc1.C17CCCO1.O=C23.N356.N24.C48.C59.C67 |
Cc1nc(CCC(=O)c2ccccc2F)sc1C | 553246 | [C][C][N][=C][Branch1][S][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=Ring1][S][C] | Cc1nc4sc1C.c13ccccc1F.C4CC3=O |
COc1ccccc1OCCN(C)C(=O)Nc1cnn(C)c1 | 1228684 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccccc16.c18cnn(C)c1.C4C7.N27C.C23=O.CO5.O46.N38 |
CCCN(CC(=O)OC)S(=O)(=O)c1ccc(Cl)c(Cl)c1 | 443793 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc(Cl)c(Cl)c1.C4C2=O.CCC3.N345.O2C |
COc1c(O)ccc2c1C(C(=O)c1ccccc1)NCC2 | 1930842 | [C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][=C] | c13c(O)ccc2c1C(C4=O)NCC2.c14ccccc1.CO3 |
O=C(NCCN1CCOCC1)Nc1ccc2c(c1)oc1ccccc12 | 1672137 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c17ccc2c(c1)oc1ccccc12.N16CCOCC1.O=C34.C5C6.N35.N47 |
CN(Cc1ccco1)C(=O)NCc1ccc(S(C)(=O)=O)cc1 | 624443 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c17ccc(S(C)(=O)=O)cc1.c16ccco1.CN24.C23=O.C46.N35.C57 |
O=C(NCc1ccco1)c1cc2ccc(OC(F)(F)F)cc2[nH]1 | 647906 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][NH1][Ring1][=C] | c16cc2ccc4cc2[nH]1.c17ccco1.O4C(F)(F)F.O=C36.N35.C57 |
O=C(NCCNC(=O)c1ccco1)c1ccc(Cn2cncn2)cc1 | 1810966 | [O][=C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c18ccc%10cc1.c17ccco1.n19cncn1.O=C38.C5C6.C47=O.N35.N46.C9%10 |
CC(=O)Nc1ccc(F)c(NCc2c[nH]nc2C)c1 | 484528 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][O][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc(F)c6c1.c17c[nH]nc1C.CC3=O.N35.N46.C47 |
Cc1nn(-c2ccc(Cl)cc2)c2c1C(=O)CC(C)C2 | 1621812 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2] | Cc1nn3c2c1C(=O)CC(C)C2.c13ccc(Cl)cc1 |
CN(CC1CCCO1)C(=O)NCc1ccc2c(c1)OCCCO2 | 1140388 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c18ccc2c(c1)OCCCO2.C17CCCO1.CN35.C34=O.C57.N46.C68 |
CN1CC(C(=O)N(C)Cc2ccccc2Br)CC1=O | 617710 | [C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][P][=O] | CN1CC5CC1=O.c16ccccc1Br.C35=O.N34C.C46 |
CC(C)Sc1ccccc1C(=O)NCC1COc2ccccc2O1 | 1861575 | [C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COc2ccccc2O1.c18ccccc16.CC5C.C36=O.S58.N34.C47 |
COC(=O)c1ccc2c(NCc3ccccc3CO)ncnc2c1 | 1683353 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=N][C][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2c6ncnc2c1.c18ccccc19.C47=O.CO4.N56.C58.C9O |
COc1ccc(CNC(=O)c2ccc3cc[nH]c3c2)c(OC)c1OC | 579831 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc%10c6c17.c19ccc2cc[nH]c2c1.C49=O.CO5.C8%10.N48.O6C.O7C |
CCCCNC(=O)C(C)Nc1cccc(OC)c1 | 330268 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c16cccc3c1.C2(=O)C5C.CCCC4.N24.N56.O3C |
O=C(c1ccc[nH]c1=O)N1CCCCC1CCN1CCOCC1 | 1888202 | [O][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc[nH]c1=O.N12CCCCC15.N13CCOCC1.O=C24.C5C3 |
CC1(C)C(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CCC1C2 | 148537 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][C] | CC1(C)C(=O)C27CCC1C2.c16ccc2c(c1)OCCO2.C57=O.N56 |
Cc1cc(C)c2c(c1)N(C(=O)COCc1nc(C)no1)CCC2 | 1703658 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | Cc1cc(C)c2c(c1)N3CCC2.c16nc(C)no1.C3(=O)C4.O45.C56 |
CCCCNC(=O)NCC(=O)Nc1cccc(Cl)c1C | 434986 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | c17cccc(Cl)c1C.CCCC5.C6C4=O.C23=O.N25.N36.N47 |
CCN(C(=O)Cn1nc(-c2cccs2)oc1=O)C1=CCCCC1 | 1628223 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][C][C][C][Ring1][=Branch1] | N34C1=CCCCC1.n15nc6oc1=O.c16cccs1.C3(=O)C5.CC4 |
COC(=O)c1ccc(C(F)(F)F)cc1Br | 628094 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Br] | c13ccc4cc1Br.C4(F)(F)F.C23=O.CO2 |
Cc1noc(C)c1CCC(=O)Nc1ccc(C(F)(F)F)cc1 | 1780018 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cc1noc(C)c14.c13ccc5cc1.C4CC2=O.C5(F)(F)F.N23 |
Cc1cc(C#N)c(=O)[nH]c1-c1ccc2c(c1)OCCCO2 | 708771 | [C][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c13ccc2c(c1)OCCCO2.Cc1cc(C#N)c(=O)[nH]c13 |
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1cccnc1)CO2 | 193147 | [C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][C][C][C][Ring1][=Branch2][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch1] | Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN5CO2.c15cccnc1 |
CCOC(=O)c1nnsc1NC(=O)C(C)CC1CCCC1 | 1069941 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] | c16nnsc15.C3(=O)C(C)C7.C17CCCC1.C26=O.CC4.O24.N35 |
Cc1cccc(N(C)C(=O)COC(=O)C2COc3ccccc3O2)c1 | 1024320 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | C18COc2ccccc2O1.Cc1cccc7c1.C5(=O)C6.N57C.C48=O.O46 |
CNC(=O)c1cn[nH]c1C1CCCN1C(=O)CN1CCOCC1 | 1030456 | [C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c15cn[nH]c16.C16CCCN13.N14CCOCC1.C3(=O)C4.C25=O.CN2 |
COCC(C)NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2 | 434270 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][C][C][C][C][C][Ring1][#Branch1] | c16nc7n2c1CCCCC2.c17ccccc1.C4C5C.C36=O.CO4.N35 |
COc1ccccc1CN(C(=O)Nc1cccc(C#N)c1)C1CC1 | 1830001 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16cccc(C#N)c1.c14ccccc18.N257.C23=O.C17CC1.CO4.C58.N36 |
CNC(=O)c1n[nH]c2c1C(C(C)=Cc1ccccc1)CC(=O)N2 | 883586 | [C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][S] | c14n[nH]c2c1C(C=5C)CC(=O)N2.C=5c1ccccc1.C34=O.CN3 |
Cc1ccc(C)c(N(Cc2n[nH]c(=O)[nH]2)C(C)C)c1 | 1434523 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c16n[nH]c(=O)[nH]1.N345.C4(C)C.C36 |
Cc1nc(C)c2c(n1)CCN(C(=O)c1nc[nH]n1)CC2 | 1496724 | [C][C][=N][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][#C] | Cc1nc(C)c2c(n1)CCN3CC2.c14nc[nH]n1.C34=O |
CC(O)c1ccc(OCC(=O)Nc2ccccc2)cc1 | 244796 | [C][C][Branch1][C][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1.C4C3=O.CC7O.O45.N36 |
CC(NC(=O)CCNC(N)=O)c1ccc(Cl)c(Cl)c1 | 638007 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C2(=O)CC5.CC46.C3(N)=O.N24.N35 |
CCOC(=O)c1nn(-c2cccc(Cl)c2C)c(N)c1C | 1724124 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Branch1][C][N][=C][Ring1][=C][C] | c15nn6c(N)c1C.c16cccc(Cl)c1C.C35=O.CC4.O34 |
COCCNC(=O)C(C)n1c(C)csc1=NC(=O)c1ccco1 | 525381 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | n16c(C)csc1=NC5=O.C2(=O)C6C.c15ccco1.C3C4.CO3.N24 |
Cc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccn1 | 1717668 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][C][=N][Ring2][Ring1][Ring2] | C16Cc2ccccc2C(=O)O1.Cc1cc5ccn1.C46=O.N45 |
COc1ccc(CO)cc1OCC(=O)NC1CC1 | 322244 | [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14ccc7cc15.C3C2=O.C16CC1.CO4.C7O.O35.N26 |
CC(C)(C)OC(=O)N1CCC2CCC(O)CC2CC1 | 1125407 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][N] | N14CCC2CCC(O)CC2CC1.CC5(C)C.C34=O.O35 |
Cc1c(C(N)=O)sc2ncn(CCc3ccccc3)c(=O)c12 | 90361 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][N][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][#C] | Cc1c4sc2ncn5c(=O)c12.c16ccccc1.C4(N)=O.C5C6 |
COc1cc(C)c(Cl)c(C)c1C1NCCNC1=O | 975122 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][C][N][C][Ring1][=Branch1][=O] | c12cc(C)c(Cl)c(C)c13.C13NCCNC1=O.CO2 |
Cc1nn(CCO)c(C)c1CNCCc1cccs1 | 1685386 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn4c(C)c16.c15cccs1.C4CO.C3C5.C26.N23 |
COC(=O)C1=C(C)C(C(=O)COC(=O)c2ccc(O)cc2)=NC1C | 516606 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][Ring2][Ring1][Ring1][C] | C3(=O)C1=C(C)C(C(=O)C5)=NC1C.c16ccc(O)cc1.C46=O.CO3.O45 |
Cc1nc(C)c(CNC(=O)c2ccc(OCC(F)F)nc2)s1 | 1739978 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][S][Ring2][Ring1][Branch1] | Cc1nc(C)c8s1.c17ccc5nc1.C4C(F)F.C37=O.C68.N36.O45 |
CCc1cc(C(C)O)cc2c1OCCC2NC(=O)C1CC1 | 800478 | [C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][=C][Ring1][=Branch2][O][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c15cc6cc2c1OCCC2N3.C6(C)O.C34=O.C14CC1.CC5 |
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