SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CSc1nc2ccsc2c(=O)n1-c1ccccc1F | 424010 | [C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14nc2ccsc2c(=O)n13.c13ccccc1F.CS4 |
CS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 | 526994 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc6cc1.N14CCc2ccccc2C1.C5C4=O.O56 |
Cc1nc(NC(=O)CCc2nnc(-c3ccsc3)o2)sc1C | 413633 | [C][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc5sc1C.c16nnc7o1.C4(=O)CC6.c17ccsc1.N45 |
Cc1ncsc1C(=O)N1CCCC1CC(O)c1ccccc1 | 1212823 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ncsc13.N12CCCC14.c15ccccc1.C4C5O.C23=O |
COc1cccc(-c2cc(COC(=O)c3ccno3)no2)c1 | 510082 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=N][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | c16cccc9c1.c19cc8no1.c17ccno1.C47=O.CO6.C58.O45 |
CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1 | 527697 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCCO2.N15CCN4CC1.CS5(=O)=O.C46=O |
Cc1ccsc1C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | 68675 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2] | c15nc2cc3c(cc2s1)OCCO3.Cc1ccsc16.C46=O.N45 |
CCOC(=O)CCC(C)NC(=O)C1COc2ccccc21 | 1353447 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C4(=O)C1COc2ccccc21.C3(=O)CCC6C.CC5.O35.N46 |
CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cccnc1 | 984990 | [C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(F)c(F)c1.c14cccnc1.CC35.N23C.C24=O |
CCOC(=O)NCCC(=O)Oc1cccc(Cl)c1 | 653696 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.C7CC3=O.C24=O.CC5.O25.N47.O36 |
CCN(CC)S(=O)(=O)c1ccc(Br)c(OC)c1 | 24053 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | S5(=O)(=O)c1ccc(Br)c2c1.N345.CC3.C4C.O2C |
Cc1noc(NC(=O)CCCOc2ccc(Cl)cc2Cl)n1 | 775845 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring2] | c15ccc(Cl)cc1Cl.Cc1noc6n1.C3(=O)CCC4.N36.O45 |
COc1ccc2c(CC(=O)NC3C4CCOC4C3(C)C)coc2c1 | 1183903 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c8coc2c1.C17C2CCOC2C1(C)C.C8C5=O.CO6.N57 |
CC(C)c1cc(C(=O)N2CCCC(C(=O)c3ccccn3)C2)on1 | 1417108 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][O][N][=Ring2][Ring1][Branch1] | N14CCCC7C1.c18cc5on1.c16ccccn1.CC8C.C45=O.C67=O |
O=S(=O)(NC1CCC(O)CC1)c1ccc2c(c1)CCC2 | 458093 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc2c(c1)CCC2.C14CCC(O)CC1.N34 |
CC(C)(CNC(=O)N1CCC1)c1ccc2c(c1)OCO2 | 790480 | [C][C][Branch1][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CC6(C)C5.N14CCC1.C34=O.N35 |
Cc1cccn2cc(CC(=O)NCCNC(=O)C3CCCCC3)nc12 | 943078 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1cccn2cc9nc12.C18CCCCC1.C9C4=O.C6C7.C58=O.N46.N57 |
Cc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 | 62501 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][S] | Cc1ccc(S3(=O)=O)cc1.c14ccn(C)n1.N34 |
CNC(=O)C1CCCN(C(=O)NCCCC(C)(C)CO)C1 | 1291670 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][P] | C5CCC(C)(C)CO.C16CCCN3C1.C26=O.C34=O.CN2.N45 |
CCc1nc(C)c(C(=O)NC(C)c2cn3ccsc3n2)o1 | 887343 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][O][Ring2][Ring1][Ring1] | c18cn2ccsc2n1.c17nc(C)c6o1.C46=O.C58C.CC7.N45 |
Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)c(O)c1C | 1233532 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C] | Cc1ccc7c(O)c1C.c18cccnc1.C37=O.C5C6.C48=O.N35.N46 |
CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(Cl)cc1F | 823838 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1ccc(Cl)cc1F.c15cnn(C)c1.N234.CC2.C35 |
COc1ccccc1NS(=O)(=O)c1ccc(SC)cc1 | 34375 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc5cc1.c12ccccc14.CO2.N34.S5C |
Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)C(C)O)CCCCC1 | 1801228 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][Ring1][=N] | Cc1cccc(C)c15.C146CCCCC1.C3(=O)C(C)O.C26=O.N34C.N25 |
CCCNC(=O)CSc1nnc(-c2ccccc2)n1CC | 75106 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C] | c17nnc8n16.c18ccccc1.C3(=O)C5.CCC4.N34.S57.C6C |
Cc1snc2sc(C(=O)NC3CCCC3)cc12 | 1168114 | [C][C][S][N][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=Ring1][S][Ring1][=N] | Cc1snc2sc6cc12.C15CCCC1.C46=O.N45 |
CCCC(=O)NCC1CCCN(C(=O)c2ccc(F)cc2Cl)C1 | 944176 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][S] | c16ccc(F)cc1Cl.C17CCCN4C1.CCCC3=O.C46=O.N35.C57 |
Cc1cc(Br)ccc1OCC(=O)N(C)CCC#N | 850373 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | Cc1cc(Br)ccc14.C3C2=O.C5CC#N.N25C.O34 |
Nc1ccc2c(c1)nc(C1CC1)n2CCN1CCOCC1 | 733596 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Nc1ccc2c(c1)nc5n24.N13CCOCC1.C15CC1.C4C3 |
Cc1cnc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cn1 | 1791296 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c16ccc(S(N)(=O)=O)cc1.Cc1cnc5cn1.C35=O.C4C6.N34 |
CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1O | 1487249 | [C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][O] | S3(=O)(=O)c1ccc4nc1.CC1CCN3CC1O.C4(F)(F)F |
Cc1nccn1Cc1cccc(CNC(=O)NC(C)C2CCCO2)c1 | 1834415 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc%10c1.Cc1nccn17.C18CCCO1.C34=O.C68C.C79.C5%10.N35.N46 |
CCOc1c(CC)cnc2c1c(=O)n(CC(=O)NC)c(=O)n2C | 1606385 | [C][C][O][C][=C][Branch1][Ring1][C][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring1][=N][C] | c15c7cnc2c1c(=O)n6c(=O)n2C.C6C3=O.CC4.O45.C7C.N3C |
CC(C)(O)CCc1cccc(C(=O)NCc2cc(=O)[nH]cn2)c1 | 1699452 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][=C][Ring1][P] | c17cccc5c1.c16cc(=O)[nH]cn1.CC(C)(O)CC7.C35=O.N34.C46 |
CC(=O)Nc1ccc(CNCC2(c3ccc(F)cc3F)CC2)cc1 | 1383968 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c1%10ccc(F)cc1F.c17ccc9cc1.C18%10CC1.CC4=O.N47.C59.N56.C68 |
Cc1ccoc1C(=O)Nc1nc2ccccc2s1 | 1793384 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.Cc1ccoc15.C35=O.N34 |
O=C(Cc1cccc2cccnc12)NCc1cccc(F)c1 | 1641983 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc2cccnc12.c16cccc(F)c1.O=C3C5.N34.C46 |
CC(CO)NC(=O)C1CCN(c2ccccc2Br)C1=O | 1564626 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][N][=O] | C15CCN6C1=O.c16ccccc1Br.CC4CO.C35=O.N34 |
CS(=O)(=O)N1CCN(C(=O)c2cccc(N)c2O)CC1 | 1402036 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c15cccc(N)c1O.N14CCN3CC1.CS4(=O)=O.C35=O |
CCOC(=O)CNC(=O)C1CCN(C(=O)NC2CC2)CC1 | 1650521 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][N] | C1%10CCN5CC1.C3(=O)C8.C4%10=O.C56=O.C19CC1.CC7.O37.N48.N69 |
CC(C)c1ocnc1COc1ccc(OC2CCCCNC2=O)cc1 | 1429489 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][O][C][=C][C][=C][Branch1][N][O][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring1][#C] | C14CCCCNC1=O.c15ccc6cc1.c17ocnc18.CC7C.C38.O35.O46 |
COCCCC(=O)NCC(C)(C)c1ccncc1 | 1413335 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C3CCC2=O.c15ccncc1.C4C5(C)C.CO3.N24 |
CC1CCCN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1 | 262056 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring2] | CC1CCCN4C1.n15nnn6c1=O.c16cccs1.C4(=O)C5 |
Cc1ccc(C(=O)OCC(=O)NCc2ccccc2F)c(O)c1 | 156771 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(O)c1.c18ccccc1F.C5C4=O.C37=O.O35.N46.C68 |
CN(C)C(=O)c1ccc(C(=O)N2CCCSc3ccccc32)cc1 | 1126240 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N15CCCSc2ccccc21.c16ccc7cc1.CN4C.C46=O.C57=O |
O=C(NCCc1cccs1)c1nc(-c2cnccn2)no1 | 1649989 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c15nc7no1.c17cnccn1.c16cccs1.O=C35.C4C6.N34 |
Cn1ccnc1SCCC(=O)Nc1cccc(N)c1 | 316417 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c14cccc(N)c1.Cn1ccnc15.C3CC2=O.S35.N24 |
CNC(=O)c1cccc(NCC(=O)Nc2cccc(C#N)c2)c1C | 1669444 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C] | c18cccc6c1C.c17cccc(C#N)c1.C5C4=O.C38=O.CN3.N56.N47 |
Cn1cnc(CNC(=O)N2CCN(CCc3ccccc3)CC2)n1 | 1410813 | [C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] | N15CCN7CC1.Cn1cnc8n1.c19ccccc1.C45=O.C7C9.C68.N46 |
COc1ncccc1C(=O)Nc1nc(C(F)(F)F)cs1 | 1559437 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] | c13ncccc15.c14nc6cs1.C6(F)(F)F.C25=O.CO3.N24 |
Cc1c(CN(C)C(=O)c2cc3ccccc3oc2=O)cnn1C | 40967 | [C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=N][N][Ring2][Ring1][Branch1][C] | c16cc2ccccc2oc1=O.Cc1c7cnn1C.N45C.C46=O.C57 |
CCn1nccc1CN(C)C(=O)C1(C)Oc2ccc(C)cc2NC1=O | 559525 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O] | C15(C)Oc2ccc(C)cc2NC1=O.n16nccc17.N34C.C35=O.CC6.C47 |
COc1ccccc1CC1CCCN1Cc1cnnn1C | 1434879 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][C][=C][N][=N][N][Ring1][Branch1][C] | c12ccccc16.C14CCCN13.c15cnnn1C.CO2.C46.C35 |
O=C(NCc1cccnc1)c1c[nH]c2cccc(F)c12 | 1378234 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.c16cccnc1.O=C35.N34.C46 |
CC(CC(=O)NC1CCc2c(F)cccc21)C1CC1 | 683400 | [C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1] | N3C1CCc2c(F)cccc21.CC4CC3=O.C14CC1 |
CSc1cccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 | 258647 | [C][S][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c19cccc7c1.N15CCN6CC1.c18ccco1.C45=O.C68=O.CS9.N47 |
COc1cccc(OC)c1C(=O)NCc1cccs1 | 97274 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c13cccc4c16.c17cccs1.C26=O.CO3.O4C.N25.C57 |
Cc1ccccc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1 | 594393 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | Cc1ccccc15.N13CCN4CC1.S4(=O)(=O)C1CC1.C35=O |
COc1cccc(NC2=NCC(=O)N2Cc2cccs2)c1 | 324417 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | N4C1=NCC(=O)N15.c13cccc4c1.c16cccs1.CO3.C56 |
CCCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)n[nH]1 | 1356177 | [C][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][=N][NH1][Ring2][Ring1][Ring1] | c16ccc8cc1.c17cc5n[nH]1.n18ccnn1.CCC7.C46=O.N45 |
CC(=O)NCCNC(=O)NCC1(c2ccc(F)cc2F)CC1 | 1390677 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c1%10ccc(F)cc1F.C19%10CC1.CC3=O.C6C7.C45=O.N36.N47.N58.C89 |
CCOC(=O)C1CCCOc2c(C(C)C)ccc(C)c21 | 848274 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][Ring1][#C] | C3(=O)C1CCCOc2c5ccc(C)c21.C5(C)C.CC4.O34 |
CCC(=O)Nc1cc(C(=O)NCC(C)C)nn1-c1ccccc1 | 539583 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc6nn17.c17ccccc1.CCC2=O.C4C(C)C.C36=O.N25.N34 |
O=C(NCCCc1ccccc1)c1ccc(F)nc1 | 948040 | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c14ccc(F)nc1.c15ccccc1.C3CC5.O=C24.N23 |
Cc1noc(CC2CC3CN(C(=O)COC4CCCC4)CC3O2)n1 | 1514368 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][O][Ring1][P][=N][Ring2][Ring1][#Branch1] | C18CC2CN5CC2O1.Cc1noc9n1.C17CCCC1.C5(=O)C6.C89.O67 |
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(=O)oc1 | 481083 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c14ccc6cc1.c15ccc(=O)oc1.n16cnnn1.O=C35.N34 |
Cc1ccc(C(C)NCc2nc(-c3ccco3)no2)o1 | 1562253 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | Cc1ccc6o1.c17nc8no1.c18ccco1.C46C.N45.C57 |
COc1cc(C(C)=O)ccc1OCc1noc(C2CC2)n1 | 681627 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c14cc6ccc15.c17noc8n1.C6(C)=O.C18CC1.CO4.O35.C37 |
O=C(CSc1cn[nH]n1)Nc1ccc2ccccc2c1 | 101182 | [O][=C][Branch1][#Branch2][C][S][C][C][=N][NH1][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16cn[nH]n1.O=C3C4.S46.N35 |
Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc[nH]c2=O)c(C)c1C | 1674774 | [C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1c(C)c(C)c(S3(=O)=O)c(C)c1C.c14ccc[nH]c1=O.N34 |
CCc1nn2c(=O)cc(CNc3ccc(F)c(Cl)c3)nc2s1 | 410069 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c16nn2c(=O)cc7nc2s1.c15ccc(F)c(Cl)c1.CC6.C47.N45 |
CC(C)(C)c1ccc(S(=O)(=O)N2CCc3[nH]cnc3C2)cc1 | 868324 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S4(=O)=O)cc1.N14CCc2[nH]cnc2C1.CC5(C)C |
CCCCNC(=O)NCCc1cccc(OC)c1O | 1022724 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O] | c17cccc4c1O.CCCC5.C23=O.C6C7.N25.N36.O4C |
CN(C)c1ccc(-c2noc(C(=O)NCC(=O)N3CCCC3)n2)cc1 | 336829 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17ccc9cc1.c19noc8n1.N15CCCC1.C6C5=O.CN7C.C48=O.N46 |
COCc1cc(NC(=O)c2sc(COC)nc2C)ncn1 | 1381170 | [C][O][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][Branch1][Ring2][C][O][C][=N][C][=Ring1][Branch2][C][=N][C][=N][Ring2][Ring1][C] | c18cc6ncn1.c17sc9nc1C.C37=O.CO4.C48.N36.C59.O5C |
CC(NC(=O)c1c(F)cccc1Cl)c1ccncc1 | 395761 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14c(F)cccc1Cl.c15ccncc1.CC35.C24=O.N23 |
Cc1ccnc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1 | 340490 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1ccnc5c1.c17ccc6cc1.C4(=O)CC(C)C.C37=O.N35.N46 |
COc1ccc(Cl)cc1C(=O)N(CCC#N)C(C)C | 571937 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][Branch1][C][C][C] | c13ccc(Cl)cc16.C4CC#N.C26=O.N245.C5(C)C.CO3 |
CCC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2O)cc1 | 131772 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc(C)cc1O.c17ccc5cc1.CCC7=O.C4C3=O.O45.N36 |
O=C(NCCNS(=O)(=O)c1ccccc1)c1cccc(F)c1 | 1061050 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccccc1.c16cccc(F)c1.O=C26.C3C4.N23.N45 |
O=S(=O)(CCn1cc(C2CCOC2)nn1)N1CCCC1 | 1403095 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][N][C][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | O=S3(=O)CC4.n14cc5nn1.C15CCOC1.N13CCCC1 |
O=C(CSc1nnc(CO)n1C1CC1)c1c[nH]c2ccccc12 | 1908413 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c14c[nH]c2ccccc12.c17nnc5n16.O=C4C3.C16CC1.S37.C5O |
Cc1cc(-n2cc(C(=O)NCc3ccccc3Cl)nn2)ccc1F | 908586 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc8ccc1F.c17ccccc1Cl.n18cc6nn1.C46=O.N45.C57 |
COC(=O)c1ccc(C(F)(F)F)cc1NCc1c(C)noc1C | 1581328 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15ccc6cc14.c17c(C)noc1C.C6(F)(F)F.C25=O.CO2.N34.C37 |
Cc1cccc(NC(=O)c2ccccc2-n2cnnn2)c1 | 189459 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc4c1.c15ccccc16.n16cnnn1.C35=O.N34 |
CC(C)NC(=O)c1csc(-c2cc3ccccc3[nH]2)n1 | 511271 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][=C] | c17cc2ccccc2[nH]1.c16csc7n1.CC5C.C46=O.N45 |
c1ccc(CNc2nc3nonc3nc2NCc2ccccc2)cc1 | 17963 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c16nc2nonc2nc17.c1ccc8cc1.c19ccccc1.C48.N46.N57.C59 |
CCOC(=O)N1CCN(C(=O)Nc2ccccc2OCC)CC1 | 56461 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring2][Ring1][C] | N14CCN5CC1.c1%10ccccc19.C34=O.C56=O.CC7.O37.N6%10.O89.C8C |
CC(c1nc2ccccc2c(=O)[nH]1)N(C)Cc1cccs1 | 367535 | [C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | c15nc2ccccc2c(=O)[nH]1.c16cccs1.CC35.N34C.C46 |
CC(C1CC1)N(C(=O)c1ccc(S(N)(=O)=O)o1)C1CC1 | 680122 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c15ccc(S(N)(=O)=O)o1.CC36.C16CC1.N234.C25=O.C14CC1 |
COc1ccc(OC)c(NC(=O)CCC(=O)c2cccs2)c1 | 1186795 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c6c1.C3(=O)CCC7=O.c17cccs1.CO4.O5C.N36 |
CN(C)C(=O)C1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 | 1819339 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | C15CN4c2ccccc2O1.c16ccc(C#N)cc1.CN3C.C35=O.C46 |
CCC(CC)N(C)C(=O)NCCNS(C)(=O)=O | 1652293 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | CCC3CC.S6(C)(=O)=O.N13C.C12=O.C4C5.N24.N56 |
CN(C)C(=O)Oc1cc(Cl)c(Cl)cc1Cl | 51169 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c14cc(Cl)c(Cl)cc1Cl.CN3C.C23=O.O24 |
COc1nc(C(=O)N(C)C(C)C2CC2)cc2ccccc12 | 1849328 | [C][O][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14nc6cc2ccccc12.C36=O.N35C.C57C.C17CC1.CO4 |
Cc1nn(C)c(C)c1C(=O)NC(C)Cc1c(Cl)cccc1Cl | 1324147 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | Cc1nn(C)c(C)c14.c15c(Cl)cccc1Cl.C3(C)C5.C24=O.N23 |
COc1cccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)c1 | 230840 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch1] | n17cnc2c(nnn2C)c1=O.c15cccc6c1.C4(=O)C7.CO5.N46 |
CCC(C)NC(C#N)c1ccccc1OC(F)F | 503391 | [C][C][C][Branch1][C][C][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c15ccccc12.CCC3C.C45C#N.O2C(F)F.N34 |
NC(=O)N1CCc2cc(NC(=O)c3ccc(F)c(F)c3)ccc21 | 1348695 | [N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc6ccc21.c17ccc(F)c(F)c1.NC4=O.C57=O.N56 |
CC(OCC1CC1)C(=O)NC1CCc2cc(F)ccc21 | 1834668 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N3C1CCc2cc(F)ccc21.CC4C3=O.C16CC1.O45.C56 |
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