SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3ccc(F)cc3)c12 | 833917 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2nc7cc6c12.c15ccc(F)cc1.C7(C)C.C46=O.N45 |
CCNc1ccc(C(=O)NCCc2nccs2)cn1 | 1678967 | [C][C][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=N][Ring1][S] | c16ccc7cn1.c18nccs1.C37=O.C5C8.CC4.N46.N35 |
Cc1ccc(-c2nnc(SCc3noc(C4CC4)n3)o2)cc1 | 733958 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc9cc1.c19nnc7o1.c16noc8n1.C18CC1.S57.C56 |
C=CCNC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 | 508491 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][C][=C][Ring1][=N] | c16ccc7c(C)c1.N17CCCC1=O.C=CC5.C34=O.N35.N46 |
NC(=O)Nc1cccc(CS(=O)(=O)c2ccc(F)cc2F)c1 | 1479249 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | C5S(=O)(=O)c1ccc(F)cc1F.c14cccc5c1.NC3=O.N34 |
Cc1cnc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)o1 | 1859244 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][O][Ring2][Ring1][Branch1] | S4(=O)(=O)c1ccccc1.c16cccc5c1.Cc1cnc6o1.N45 |
COCC1CCN(C(=O)Nc2cnccc2C)CC1 | 1322322 | [C][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | C17CCN3CC1.c16cnccc1C.C34=O.CO5.C57.N46 |
C=CCCC(=O)N(CC)c1ccccc1S(=O)(=O)CC | 1286296 | [C][=C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c14ccccc1S(=O)(=O)CC.C=CCCC2=O.N234.C3C |
COCCNC(=O)CN1C(=O)C(c2ccccc2)=NC12CCCCC2 | 972092 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][C][C][C][C][C][Ring1][=Branch1] | N16C(=O)C(c2ccccc2)=NC12CCCCC2.C3(=O)C6.C4C5.CO4.N35 |
O=C(CSc1ccc(F)c(F)c1)OCC1CC(=O)N(C2CC2)C1 | 1287820 | [O][=C][Branch1][P][C][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c18ccc(F)c(F)c1.C16CC(=O)N7C1.O=C3C5.C17CC1.S58.O34.C46 |
CC(C)(C)OC(=O)NCC1CCCC1NC(=O)C1CC1 | 1103827 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | C19CCCC17.CC5(C)C.C23=O.C48=O.C18CC1.O25.N36.C69.N47 |
CC1CCCC(CCNC(=O)NCc2cc(=O)[nH]c3ccccc23)C1 | 1901674 | [C][C][C][C][C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | c19cc(=O)[nH]c2ccccc12.CC1CCCC8C1.C8C6.C45=O.N46.N57.C79 |
c1ccc(COC2CCN(c3cncc4nnnn34)CC2)cc1 | 1683710 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][C][C][N][Branch1][=C][C][=C][N][=C][C][=N][N][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c17cncc2nnnn12.C16CCN7CC1.c1ccc8cc1.C58.O56 |
Cc1c(NCC(=O)Nc2ccc(Cl)cc2F)cccc1C(N)=O | 442878 | [C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O] | Cc1c5cccc17.c16ccc(Cl)cc1F.C4C3=O.C7(N)=O.N45.N36 |
O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)C1CCCO1 | 97779 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c17ccc(Cl)cc1.c14ccn6n1.C15CCCO1.O=C35.N34.C67 |
CC(C)COC(=O)Cc1csc(NC(=O)c2ccccc2)n1 | 743165 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c18csc6n1.c17ccccc1.CC(C)C5.C3(=O)C8.C47=O.O35.N46 |
Cc1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1 | 630305 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | Cc1cccc(S3(=O)=O)c1.c14ccc(F)cc1F.N34 |
C=C(C)C1CC=C(COC(=O)CCc2nc(C)no2)CC1 | 1286968 | [C][=C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C=C(C)C1CC=C(C4)CC1.c15nc(C)no1.C3(=O)CC5.O34 |
Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 | 2365 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S4(=O)=O)cc1.c15cccc6c1.c16csc(C)n1.N45 |
O=C(Nc1cccc(F)c1)c1ccn2nccc2c1 | 1174017 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccn2nccc2c1.c14cccc(F)c1.O=C35.N34 |
NC(=O)c1cccc(NCc2c(-c3ccccc3)nc3ccccn23)c1 | 1534199 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c17c8nc2ccccn12.c16cccc5c1.c18ccccc1.NC6=O.N45.C47 |
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(N)=O | 154656 | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][Branch1][C][N][=O] | Cc1cc(S5(=O)=O)ccc14.c16ccccc1.C3C(N)=O.N56.O34 |
CCOc1ccc(C(=O)N2CCc3[nH]c4ccnn4c(=O)c3C2)cc1 | 1097141 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N15CCc2[nH]c3ccnn3c(=O)c2C1.c17ccc8cc1.C58=O.CC6.O67 |
O=C(NCCC(O)c1cccs1)c1ccc(F)cc1F | 1145507 | [O][=C][Branch1][#C][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.C3CC5O.c15cccs1.O=C24.N23 |
NC(=O)CC1CCN(C(=O)c2cc(Cl)ccc2F)CC1 | 526297 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c14cc(Cl)ccc1F.C15CCN3CC1.NC(=O)C5.C34=O |
CCc1[nH]c(=NS(=O)(=O)c2cnn(C)c2)sc1C | 809667 | [C][C][C][NH1][C][=Branch2][Ring1][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring1][#C][C] | c13[nH]c(=NS(=O)(=O)c2cnn(C)c2)sc1C.CC3 |
CC(=O)Nc1cccc(OCCNC(=O)c2cc(F)ccc2F)c1 | 952519 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | c19cc(F)ccc1F.c18cccc6c1.CC3=O.C5C7.C49=O.N38.O56.N47 |
Cc1cc(C(N)=O)ccc1NC(=O)NCC1CC1C | 611276 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C] | Cc1cc6ccc15.C17CC1C.C6(N)=O.C23=O.N25.N34.C47 |
COC(=O)CS(=O)(=O)N(C)Cc1ccc(O)cc1 | 1647943 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)CS4(=O)=O.c15ccc(O)cc1.N34C.CO2.C35 |
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CC=CC3)c2)n1 | 1165774 | [C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c17cc(=O)[nH]c8n1.c18cccc5c1.C16CC=CC1.C46=O.CC7.N45 |
CN(CCc1noc(COc2ccccc2F)n1)C(=O)C1CCC1 | 450063 | [C][N][Branch2][Ring1][#Branch1][C][C][C][=N][O][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | c15ccccc1F.c18noc9n1.C17CCC1.CN36.C6C8.C37=O.C49.O45 |
CC(C)CCC(=O)N1CCN(Cc2cccc3c2OCO3)CC1 | 1430972 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][Ring1][S] | c16cccc2c1OCO2.CC(C)CCC4=O.N14CCN5CC1.C56 |
O=C1CC(C(=O)N2CCC2c2ccccc2)CN1C1CC1 | 736111 | [O][=C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][P][C][C][C][Ring1][Ring1] | O=C1CC4CN15.c16ccccc1.N13CCC16.C34=O.C15CC1 |
CCOc1cc(C(=O)NCc2csc(C3CC3)n2)[nH]n1 | 1013993 | [C][C][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][NH1][N][=Ring1][P] | c16cc8[nH]n1.c19csc%10n1.C48=O.C1%10CC1.CC5.O56.N47.C79 |
c1ccc(COC2C3OC4OC2C2(CCO2)C(O4)C32CCO2)cc1 | 1812240 | [C][=C][C][=C][Branch2][Ring1][P][C][O][C][C][O][C][O][C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Branch1][Ring2][O][Ring1][=Branch2][C][Ring1][N][C][C][O][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2] | C16C2OC3OC1C1(CCO1)C(O3)C21CCO1.c1ccc7cc1.C57.O56 |
CC(C)(C)CC(=O)NCc1noc(-c2ccsc2)n1 | 690616 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | CC(C)(C)CC3=O.c15noc6n1.c16ccsc1.N34.C45 |
Cc1cc(C)c(NC(=O)CNC(=O)NCc2cccc(F)c2)c(C)c1 | 818437 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c8c(C)c1.c19cccc(F)c1.C3(=O)C6.C45=O.N38.N46.N57.C79 |
Cc1ccc(C(=O)N2CCN(Cc3ccco3)C(CCO)C2)c(=O)[nH]1 | 757387 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring2][C][C][O][C][Ring1][#C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc6c(=O)[nH]1.N14CCN5C7C1.c18ccco1.C46=O.C7CO.C58 |
COC(=O)C(CC(C)C)NC(=O)NC1CCCc2ccccc21 | 88231 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N5C1CCCc2ccccc21.C3(=O)C6CC(C)C.C45=O.CO3.N46 |
Cc1cccc(NC(=O)CN(C)C(=O)C(C)Cc2ccccc2F)n1 | 1715779 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Branch2] | Cc1cccc6n1.c17ccccc1F.C4(=O)C(C)C7.C3(=O)C5.N45C.N36 |
CSc1nc(C)c(C(=O)CNc2ccccc2)cc1C#N | 68596 | [C][S][C][=N][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][#N] | c16nc(C)c5cc1C#N.c14ccccc1.C5(=O)C3.CS6.N34 |
Cc1csc(C(C#N)C(=O)c2ccc(OCC(F)(F)F)nc2)n1 | 558063 | [C][C][=C][S][C][Branch2][Ring1][=C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=N][Ring2][Ring1][=Branch1] | c15ccc4nc1.Cc1csc6n1.C6(C#N)C5=O.C3C(F)(F)F.O34 |
Cc1n[nH]c(C)c1N1CCN(S(=O)(=O)c2cccnc2)CC1 | 777135 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] | S3(=O)(=O)c1cccnc1.Cc1n[nH]c(C)c14.N14CCN3CC1 |
CC1CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CCO1 | 375720 | [C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][#N][C][=C][Ring1][=C][C][C][O][Ring2][Ring1][=Branch1] | c16ccc(S5(=O)=O)cc1.CC1CN3CCO1.C4CC#N.C36=O.N45 |
O=C(C1CC1c1ccco1)N1CCCc2ccccc21 | 684492 | [O][=C][Branch1][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15ccco1.C14CC15.O=C34 |
CCCNC(=O)CN(C)C(=O)Cn1cc(C(F)(F)F)ccc1=O | 344931 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O] | n16cc7ccc1=O.C2(=O)C5.C3(=O)C6.C7(F)(F)F.CCC4.N35C.N24 |
Cc1cccc(NC(=O)Cn2c(=O)[nH]c3ccccc32)n1 | 1894311 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | n16c(=O)[nH]c2ccccc21.Cc1cccc5n1.C4(=O)C6.N45 |
COCCC(=O)OC(c1ccc(F)c(C)c1)C1CC1 | 1738875 | [C][O][C][C][C][=Branch1][C][=O][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16ccc(F)c(C)c1.C3CC2=O.C456.C15CC1.CO3.O24 |
CC(c1nc(C2CC2)no1)N1CCN(Cc2cccc(F)c2)CC1 | 931923 | [C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.c16cccc(F)c1.c15nc7no1.CC35.C17CC1.C46 |
COC(=O)C1CC(Oc2ccc3ncccc3c2)CN1 | 515468 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][S][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Ring1][S] | c16ccc2ncccc2c1.C17CC5CN1.C47=O.CO4.O56 |
O=C(c1ccc(=O)[nH]c1)N1CCCC1c1ccc(Cl)cc1 | 437643 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(=O)[nH]c1.c14ccc(Cl)cc1.N12CCCC14.O=C23 |
O=C(Nc1ccc(Cl)cc1F)c1ccncc1 | 31921 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc(Cl)cc1F.c14ccncc1.O=C24.N23 |
Cc1nn(C)c2ncc(NC(=O)N3CCC3c3ccccc3)cc12 | 648806 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2ncc6cc12.c17ccccc1.N15CCC17.C45=O.N46 |
Cc1cc(C(=O)NCC(=O)Nc2nccs2)c(C)n1C1CC1 | 1853581 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cc1cc7c(C)n18.c16nccs1.C5C4=O.C37=O.C18CC1.N35.N46 |
O=C(OCCNc1cccnn1)c1cc(F)cc(Br)c1 | 1287199 | [O][=C][Branch1][=N][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c16cc(F)cc(Br)c1.c15cccnn1.O=C26.C3C4.O23.N45 |
CC(=O)NC(C)C(=O)N(Cc1cccc(Cl)c1)C(C)C | 1187890 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c17cccc(Cl)c1.C4(C)C3=O.CC2=O.N356.C6(C)C.N24.C57 |
COc1ccc(CCNC(=O)COc2cccc3[nH]ccc23)cc1 | 226720 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c17cccc2[nH]ccc12.c16ccc9cc1.C4(=O)C5.C9C8.CO6.N48.O57 |
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1 | 1762742 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.c17nnc5s1.C36=O.N4(C)C.CC7.N35 |
Cc1ccc(N2CC(Cc3ccccc3)N(C(=O)CO)CC2=O)cc1 | 1153932 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N17CC5N4CC1=O.Cc1ccc7cc1.c16ccccc1.C4(=O)CO.C56 |
COCC(C)NC(=O)COc1ccc(N)cc1Cl | 678207 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c15ccc(N)cc1Cl.C3C6C.C2(=O)C4.CO3.N26.O45 |
c1ccc2cc(OCc3nc(C4CCOC4)no3)ccc2c1 | 1504837 | [C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1ccc2cc6ccc2c1.c17nc8no1.C18CCOC1.O56.C57 |
C=CCNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 | 1841842 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c17c(F)cccc1Cl.N14CCN6CC1.C=CC5.C34=O.N35.C67 |
COc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)cc1OC | 1627801 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13cc(C)c(S5(=O)=O)cc14.c16ccc(Cl)cc1.CO3.N56.O4C |
Cc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)c(C)c1 | 989445 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(C)c1.c16cnn8c1.c18ccccc1.C46=O.C57.N45 |
Cc1cnn(C2CCCC2)c1NC(=O)NC1c2ccccc2CC1O | 1505878 | [C][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N4C1c2ccccc2CC1O.Cc1cnn6c15.C16CCCC1.C34=O.N35 |
CN(C(=O)Cn1cc(-c2ccccc2)nn1)c1ccnn1C | 1460899 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=N][N][Ring1][Branch1][C] | n15cc6nn1.c16ccccc1.c14ccnn1C.C3(=O)C5.CN34 |
O=S(=O)(NCc1ccoc1)c1c(Cl)cc(Cl)cc1Cl | 669928 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | O=S3(=O)c1c(Cl)cc(Cl)cc1Cl.c14ccoc1.N23.C24 |
COCCn1c(C)cc(NCCc2c[nH]c3ccccc23)cc1=O | 291325 | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=O] | n17c(C)cc6cc1=O.c18c[nH]c2ccccc12.C4C7.C5C8.CO4.N56 |
Cc1occc1C(=O)NC(CC(C)C)C(=O)Nc1nccs1 | 1413299 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | C4(CC(C)C)C3=O.Cc1occc16.c15nccs1.C26=O.N24.N35 |
O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2[nH]nc(O)c2CC1 | 1419290 | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][C][Ring1][O] | c14cc(=O)[nH]c2ccccc12.N13CCc2[nH]nc(O)c2CC1.O=C34 |
Cc1ccncc1NC(=O)NCc1ccnc(OCC(F)(F)F)c1 | 1322376 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | Cc1ccncc17.c18ccnc5c1.C4C(F)(F)F.C23=O.N27.N36.C68.O45 |
COC(=O)CC1CCN(C(=O)Cn2ccc3ccc(F)cc32)CC1 | 1677034 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | n16ccc2ccc(F)cc21.C17CCN5CC1.C4(=O)C7.C5(=O)C6.CO4 |
C=CCn1c(SCC(=O)NC)nnc1C1CC1 | 483303 | [C][=C][C][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][O][C][C][C][Ring1][Ring1] | n14c5nnc16.C3C2=O.C=CC4.C16CC1.S35.N2C |
CC(CO)NC(=O)CSc1nncn1-c1cccc(Cl)c1 | 1554989 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16nncn15.CC3CO.C2(=O)C4.N23.S46 |
O=C(C(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCCCC1 | 830949 | [O][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=C2C3S(=O)(=O)c1ccccc1.c13ccccc1.N12CCCCC1 |
Cn1cccc1C(=O)NCC12COCC1CN(S(C)(=O)=O)C2 | 1500685 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][N] | C127COCC1CN5C2.Cn1cccc16.S5(C)(=O)=O.C36=O.N34.C47 |
O=C(Nc1cc(Cl)ccc1O)c1cc(C2CC2)on1 | 1590804 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | c14cc(Cl)ccc1O.c15cc6on1.O=C35.C16CC1.N34 |
N#CC(CC(=O)N1CCCc2ccccc21)c1ccccn1 | 1127349 | [N][#C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | N13CCCc2ccccc21.N#CC4CC3=O.c14ccccn1 |
O=C(NCc1ccco1)Nc1c[nH]c2ccc(F)cc2c1=O | 253897 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c16c[nH]c2ccc(F)cc2c1=O.c17ccco1.O=C34.N35.C57.N46 |
Cc1ccc(OCCOCCN2CCOCC2)c(Br)c1 | 323945 | [C][C][=C][C][=C][Branch1][#C][O][C][C][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | Cc1ccc6c(Br)c1.N17CCOCC1.C3C4.C5C7.O36.O45 |
O=C(NCCCc1ccccc1)C1CC(=O)N(c2ccccc2)C1 | 1635260 | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N7C1.c16ccccc1.c17ccccc1.C4CC6.O=C35.N34 |
O=C(Cc1ccccc1)NCCC(=O)N1CCN(C(=O)C2CC2)CC1 | 244917 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | N14CCN5CC1.c18ccccc1.C6CC4=O.O=C3C8.C57=O.C17CC1.N36 |
Cc1ccc(CNC(=O)N(C)CC(C)(C)O)c(OC(C)C)c1 | 1459417 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8c5c1.C7C(C)(C)O.C23=O.N37C.C4(C)C.C68.N26.O45 |
CC(C)CCNC1C(=O)Nc2cccc(Br)c21 | 318989 | [C][C][Branch1][C][C][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Ring1][O] | N3C1C(=O)Nc2cccc(Br)c21.CC(C)CC3 |
CCCC1CCC(NC(=O)Cc2nc3nc(C)cc(C)n3n2)CC1 | 1569618 | [C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][C][Ring2][Ring1][Branch1] | c16nc2nc(C)cc(C)n2n1.C17CCC5CC1.C4(=O)C6.CCC7.N45 |
CCOc1ccc(F)cc1-c1cc(C(=O)OC)nc(N(C)C)n1 | 1260047 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=N] | c14ccc(F)cc17.c17cc6nc5n1.C26=O.N5(C)C.CC3.O34.O2C |
O=C(CSc1nnnn1C1CCCC1)N1CCOCC1 | 103066 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15nnnn14.N12CCOCC1.C14CCCC1.O=C2C3.S35 |
O=C(c1ccc2ncsc2c1)N1CCC(Oc2cccnn2)CC1 | 1930412 | [O][=C][Branch1][=C][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc2ncsc2c1.N13CCC5CC1.c14cccnn1.O=C36.O45 |
O=C(CSc1nnnn1C1CC1)OC1CCCCC1 | 1202621 | [O][=C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c16nnnn15.C13CCCCC1.O=C2C4.C15CC1.S46.O23 |
CCNC(=O)c1ccc(C)c(NC(=O)NC(C)(C)C)c1 | 1708958 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c18ccc(C)c7c1.C6(C)(C)C.C28=O.C34=O.CC5.N25.N37.N46 |
CC(=O)c1c(C)[nH]c(C(=O)N(c2ccccc2)C(C)C)c1C | 1231755 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C] | c17c(C)[nH]c6c1C.c15ccccc1.CC7=O.C36=O.N345.C4(C)C |
CCCC(=O)NCC(=O)N1CCCN(S(C)(=O)=O)CC1 | 613698 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] | N13CCCN5CC1.CCCC2=O.C4C3=O.S5(C)(=O)=O.N24 |
COC(=O)c1ccccc1NC(=O)c1cc(Br)cn1C | 459492 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C] | c16ccccc14.c15cc(Br)cn1C.C26=O.C35=O.CO2.N34 |
COc1ccccc1C(=O)OCCn1c(=O)oc2ccccc21 | 601155 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n17c(=O)oc2ccccc21.c15ccccc16.C36=O.C4C7.CO5.O34 |
O=C(COC(=O)c1ccn(-c2ccc(F)cc2)n1)NC1CCCCC1 | 1112520 | [O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][N][C][C][C][C][C][C][Ring1][=Branch1] | c18ccc(F)cc1.c17ccn8n1.C16CCCCC1.O=C4C5.C37=O.O35.N46 |
NC(=O)C(c1ccccc1)N1CCC(c2cc3ccccc3[nH]2)CC1 | 1858371 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c16cc2ccccc2[nH]1.N14CCC6CC1.c15ccccc1.NC(=O)C45 |
Cc1noc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1Cl | 104736 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1][Cl] | Cc1noc6c1Cl.c15ccc4cc1.O4C(F)(F)F.C36=O.N35 |
CCOC(=O)COC(=O)Cn1c(=O)n(C)c2ccccc21 | 201641 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n17c(=O)n(C)c2ccccc21.C3(=O)C6.C4(=O)C7.CC5.O35.O46 |
O=C(CCCOc1ccc(F)cc1F)Nc1ccc2c(c1)COC2 | 1408111 | [O][=C][Branch1][P][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c15ccc(F)cc1F.O=C3CCC4.O45.N36 |
CCOc1ccc(C(=O)Nc2ccc(OC)c3ncccc23)cn1 | 769877 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c18ccc7c2ncccc12.c16ccc9cn1.C49=O.CC5.O56.N48.O7C |
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