SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)Oc1cccc(NC(=O)c2cc3ccoc3cn2)c1 | 1171663 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18cc2ccoc2cn1.c16cccc7c1.CC5C.C48=O.O56.N47 |
Cc1ccc(-c2nc(CCNC(=O)Nc3ccncc3)co2)cc1 | 943343 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c19nc8co1.c17ccncc1.C8C6.C45=O.N46.N57 |
CC(C)c1noc(CCCC(=O)NC(C)c2ccncc2)n1 | 601738 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15noc6n1.C6CCC3=O.c17ccncc1.CC5C.C47C.N34 |
CCCn1c(S(=O)(=O)C(C)c2ccccc2F)n[nH]c1=O | 914836 | [C][C][C][N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][C][Ring1][P][=O] | n13c(S(=O)(=O)C4C)n[nH]c1=O.c14ccccc1F.CCC3 |
CCCC(=O)N1CCCC1c1nnc2n1CCCCC2 | 748515 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c14nnc2n1CCCCC2.N13CCCC14.CCCC3=O |
Cc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)c(O)c1 | 451151 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][Branch1] | Cc1ccc5c(O)c1.c16ccc7cc1.n17cnnn1.C46=O.N45 |
COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1 | 30992 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC13.c13ccc(O)c(Cl)c1.CO2 |
COc1ccccc1Oc1ncccc1CNC(C)=O | 217803 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=O] | c14ccccc15.c13ncccc17.C2(C)=O.CO4.O35.C67.N26 |
Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)C2CC2)CC1 | 271743 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | Cc1cc(F)ccc15.C16CCN4CC1.C36=O.C47=O.C17CC1.N35 |
Cc1ccc(-c2csc3ncnc(N4CCNC(=O)CC4)c23)cc1 | 185698 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][=N][C][=N][C][Branch1][=N][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16csc2ncnc5c12.N15CCNC(=O)CC1.Cc1ccc6cc1 |
COc1cccc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)c1 | 983555 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1] | n15nc8cc7c1=O.c14cccc6c1.C7(F)(F)F.C18CC1.CO4.C56 |
CCC(CC)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | 131186 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c17cccc6c1.n15nnc7n1.CCC4CC.C3(=O)C5.C6(F)(F)F.N34 |
CC(C)CCCC1CN(C(=O)c2n[nH]c3c2CCC3)CCO1 | 980057 | [C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][O][Ring1][S] | c15n[nH]c2c1CCC2.C16CN4CCO1.CC(C)CCC6.C45=O |
CCOCCOCC(=O)Nc1ccc(Cl)cc1C | 777707 | [C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C] | c17ccc(Cl)cc1C.C6C2=O.C4C5.CC3.O34.O56.N27 |
CCCN(CCO)C(=O)Nc1ccc(OC(F)F)c(F)c1 | 999910 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O] | c17ccc4c(F)c1.O4C(F)F.CCC5.N256.C6CO.C23=O.N37 |
CN(CCC#N)C(=O)CCCSc1ccccc1 | 1041136 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC4.c15ccccc1.C3CC#N.CN23.S45 |
CCn1c(C)cc2cc(NC(=O)CCCn3nc(C)cc3C)ccc21 | 223259 | [C][C][N][C][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | n16c(C)cc2cc5ccc21.n17nc(C)cc1C.C4(=O)CCC7.CC6.N45 |
CCc1nc2n(n1)CCCC2NC(=O)NCCCn1nc(C)cc1C | 1298100 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c17nc2n(n1)CCCC2N3.n16nc(C)cc1C.C5CC6.C34=O.CC7.N45 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(F)(F)F | 925378 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ccc(S(C)(=O)=O)cc14.C3C(F)(F)F.C24=O.N23 |
CC(Cc1ccccc1F)NC(=O)c1cccc(OCC(N)=O)c1 | 737230 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | c17ccccc1F.c16cccc4c1.CC5C7.C3C(N)=O.C26=O.N25.O34 |
O=C(NC1CC1c1ccc(F)cc1)c1ccnc(-n2ccnc2)c1 | 1849512 | [O][=C][Branch2][Ring1][C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c17ccc(F)cc1.c15ccnc6c1.n16ccnc1.C14CC17.O=C35.N34 |
CN(C)c1cncnc1-n1cc(NC(=O)CCc2ccccc2)cn1 | 874928 | [C][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S] | c14cncnc17.n17cc5cn1.c16ccccc1.C3(=O)CC6.CN4C.N35 |
CCN(CC)C(=O)c1cccc(NC(=O)NCCO)c1 | 578081 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][=N] | c19cccc8c1.N256.C29=O.C34=O.C7CO.CC5.C6C.N38.N47 |
CCc1noc(CC)c1CC(=O)N(C)C1CCC1 | 1299712 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring2] | c14noc5c16.C6C2=O.C13CCC1.N23C.CC4.C5C |
O=C(Cn1cnc2ccccc2c1=O)Nc1ccccn1 | 394139 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c14ccccn1.O=C3C5.N34 |
Cn1nccc1CN1CCN(C(=O)c2c(F)cccc2Cl)CC1 | 1433275 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c15c(F)cccc1Cl.N14CCN3CC1.Cn1nccc16.C35=O.C46 |
Cc1cc(C)n(C(C)CNC(=O)c2sc(C)nc2C)n1 | 308490 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n6n1.c15sc(C)nc1C.C6(C)C4.C35=O.N34 |
COC1CCCC1OC(=O)c1cnn(-c2ccc(Cl)cc2)c1 | 1689740 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N] | c17ccc(Cl)cc1.C14CCCC15.c16cnn7c1.C36=O.CO4.O35 |
O=C(Nc1ccc(Cl)c(Cl)c1)N1CC(O)C(O)C1 | 1022702 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1] | c14ccc(Cl)c(Cl)c1.N13CC(O)C(O)C1.O=C23.N24 |
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(F)cc1 | 1913706 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.c17ccccc1.C5C3=O.CC2=O.N245.C4C7.N36.C68 |
Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)c1ccncc1F | 1181402 | [C][C][C][=N][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c17cc(F)ccc1F.Cc1cnn6c14.c15ccncc1F.C35=O.C67.N34 |
CS(=O)(=O)c1cccc(NCC2CC3C=CC2C3)c1 | 493538 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][#C] | CS(=O)(=O)c1cccc5c1.C16CC2C=CC1C2.N45.C46 |
CCCCn1nccc1NC(=O)NCCc1ccccn1 | 1853961 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n16nccc15.c17ccccn1.CCCC6.C23=O.C4C7.N25.N34 |
CCCc1cc(=O)n(CC(=O)N2CCCc3ccccc32)cn1 | 506103 | [C][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | N14CCCc2ccccc21.c16cc(=O)n5cn1.C5C4=O.CCC6 |
CC1CN(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)CCO1 | 892837 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CCO1.c17ccc8cc1.c18ccn[nH]1.C45=O.N56.C67 |
O=C(c1cc(Cl)ccn1)N1CCN(CC(F)(F)F)CC1 | 497960 | [O][=C][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | c14cc(Cl)ccn1.N12CCN3CC1.C3C(F)(F)F.O=C24 |
CCCCN(C)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1 | 771553 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c1%10cccc8c1.c19ccncc1.CCCC6.N36C.C34=O.C59=O.N47.C7%10.N58 |
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)OCC1CCCCO1 | 961560 | [C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1] | CC(C)C5C2=O.c16ccc(F)cc1.C17CCCCO1.C36=O.N35.O24.C47 |
Cc1ccccc1CC(=O)NCc1ccnc(OC2CCC2)c1 | 1736672 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | Cc1ccccc17.c18ccnc4c1.C7C3=O.C15CCC1.N36.C68.O45 |
Cc1ncc(C(=O)Nc2ccc(-c3nc(C4CC4)n[nH]3)cc2)s1 | 1674434 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c16ccc9cc1.Cc1ncc7s1.c19nc8n[nH]1.C57=O.C18CC1.N56 |
O=C(CNC(=O)c1cc(Cl)ccn1)NCc1ccc(F)cc1 | 168236 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cc(Cl)ccn1.c17ccc(F)cc1.O=C2C4.C36=O.N34.N25.C57 |
CCN(C(=O)Cn1nnnc1C(C)C)C1CCCCC1 | 1721385 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | n15nnnc16.C14CCCCC1.C2(=O)C5.N234.C6(C)C.CC3 |
CC1CCCC(CCNC(=O)CS(=O)(=O)N(C)C)C1 | 1561912 | [C][C][C][C][C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][C] | CC1CCCC5C1.C2(=O)CS4(=O)=O.C5C3.N4(C)C.N23 |
CC(NC(=O)NCc1ccnc(OC2CCC2)c1)c1ccccc1 | 1341385 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%10ccnc5c1.c19ccccc1.C16CCC1.CC79.C34=O.N37.N48.C8%10.O56 |
COc1ccccc1-c1cc(C(=O)N2CCn3nc(C)nc3C2)n[nH]1 | 224816 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][NH1][Ring1][P] | N14CCn2nc(C)nc2C1.c15ccccc17.c17cc6n[nH]1.C46=O.CO5 |
CNc1ccc(C(=O)N2CCCCC2CCn2cccn2)cn1 | 273019 | [C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c14ccc5cn1.N13CCCCC17.n16cccn1.C35=O.C7C6.CN4 |
CCCS(=O)(=O)N(C)c1ccc(Cl)c(N)c1 | 425336 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c13ccc(Cl)c(N)c1.CCCS2(=O)=O.N23C |
CCOc1ccccc1-c1n[nH]c(SCC(N)=O)n1 | 1597940 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][Ring1][#Branch2] | c13ccccc16.c16n[nH]c5n1.C4C(N)=O.CC2.O23.S45 |
CCCCN(CC(N)=O)C(=O)Cn1nc2ccccn2c1=O | 613617 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n16nc2ccccn2c1=O.CCCC4.C5C(N)=O.C3(=O)C6.N345 |
COc1ccccc1Oc1ccc(NC(=O)NCCO)cc1F | 929089 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=N][F] | c16ccc8cc1F.c14ccccc15.C23=O.C7CO.CO4.O56.N28.N37 |
O=C(NCc1ccc(F)cc1C(F)(F)F)N1CCCC1 | 1221693 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1] | c15ccc(F)cc16.N13CCCC1.C6(F)(F)F.O=C23.N24.C45 |
COc1cccc(OC)c1C(=O)Nc1ccc(N)cn1 | 1638811 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c13cccc4c16.c15ccc(N)cn1.C26=O.CO3.O4C.N25 |
Cc1cc(C(C)(O)CNC(=O)NC(c2ccccn2)C(C)C)c(C)o1 | 1213284 | [C][C][=C][C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | Cc1cc8c(C)o1.c17ccccn1.C8(C)(O)C5.C67C(C)C.C34=O.N35.N46 |
O=C(Cn1cccn1)N1CCOC(CC2CCCCC2)C1 | 224394 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] | N13CCOC5C1.C16CCCCC1.n14cccn1.O=C3C4.C56 |
COc1cccc(C2CC(C(F)(F)F)n3nc(C)cc3N2)c1 | 62684 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][Ring1][=C][=C][Ring2][Ring1][Ring2] | C15CC(C(F)(F)F)n2nc(C)cc2N1.c14cccc5c1.CO4 |
COc1cc(C)c(C(=O)NCc2ccc(F)c(C)c2)cc1OC | 1294022 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc(C)c7cc15.c18ccc(F)c(C)c1.C37=O.CO4.N36.C68.O5C |
Cc1ccc(C(=O)NCCc2cn3ccc(C)cc3n2)cc1 | 66263 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17cn2ccc(C)cc2n1.Cc1ccc6cc1.C46=O.C5C7.N45 |
CCOC(=O)CCNC(=O)C1(NC(C)=O)CCCCC1 | 677463 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring1][#Branch2] | C178CCCCC1.C2(=O)CC6.C38=O.C4(C)=O.CC5.O25.N36.N47 |
COc1cccc(C(=O)Cn2nnn(-c3cccs3)c2=O)c1 | 529782 | [C][O][C][=C][C][=C][C][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] | c14cccc5c1.n16nnn7c1=O.c17cccs1.C5(=O)C6.CO4 |
COCCNC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 | 1047015 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN8CC1.N15CCCCC1.C8C5=O.C6C7.C34=O.CO6.N37 |
Cc1cc(CN(C)Cc2cnc3ncccn23)no1 | 1428181 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | c17cnc2ncccn12.Cc1cc6no1.N45C.C46.C57 |
O=C(NCc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCC3 | 279793 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][=Branch2] | c16ccc2c(=O)n3c(nc2c1)CCCC3.c17ccccn1.O=C46.N45.C57 |
CC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 | 1789582 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c15ccc(Cl)cc1Cl.N13CCN4CC1.CC(C)C3=O.C45 |
CCC(NC(=O)c1csc(-c2ncccn2)n1)C(C)C | 674511 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][C] | CCC4C(C)C.c15csc6n1.c16ncccn1.C35=O.N34 |
O=C(NCc1cccc(OCc2ccccn2)c1)C1CCCO1 | 444092 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][C][C][C][O][Ring1][Branch1] | c19cccc5c1.c18ccccn1.C17CCCO1.O=C37.N36.C69.O45.C48 |
CC1CCCN(C(=O)c2ccccc2OCc2cscn2)C1 | 1676839 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring2][Ring1][Branch1] | CC1CCCN3C1.c16ccccc15.c17cscn1.C36=O.O45.C47 |
COC(=O)C1CN(C(C)C)CCN1C(=O)c1ccco1 | 457511 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | C15CN4CCN13.c16ccco1.C25=O.C4(C)C.C36=O.CO2 |
COc1cccc(NC(=O)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1 | 1150585 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][=C][Ring2][Ring1][=Branch1] | c17nc2ccc(Cl)cc2c(=O)[nH]1.c15cccc6c1.C4(=O)C7.CO5.N46 |
COc1ccc(-c2nnc3n2NC2CCCC2S3)cc1 | 470417 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][N][=C][N][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15nnc2n1NC1CCCC1S2.c14ccc5cc1.CO4 |
CCc1ccc(C2COCCN2Cc2cc(OC)c3c(c2)OCO3)o1 | 1443985 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | c17cc4c2c(c1)OCO2.C18COCCN15.c16ccc8o1.CC6.C57.O4C |
Cc1ccc(F)cc1S(=O)(=O)Oc1cc(Cl)ccc1C(N)=O | 851930 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | Cc1ccc(F)cc1S(=O)(=O)O2.c12cc(Cl)ccc13.C3(N)=O |
O=C(Nc1ccccc1)c1cnc2sc3c(n2c1=O)CCCC3 | 289811 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][S][C][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | c16cnc2sc3c(n2c1=O)CCCC3.c15ccccc1.O=C46.N45 |
COc1cccc(OC)c1-c1nc(CCO)c(C)o1 | 214041 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][O][Ring1][=Branch2] | c12cccc3c15.c15nc4c(C)o1.C4CO.CO2.O3C |
CCn1ncc(N)c1C(=O)NCCn1cc(Br)cn1 | 1766791 | [C][C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | n15ncc(N)c14.n16cc(Br)cn1.C24=O.C3C6.CC5.N23 |
NC(=O)NCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 | 907409 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S5(=O)(=O)c1ccc(Cl)cc1.c17ccc6cc1.NC3=O.N34.C47.N56 |
COc1ccc(C(O)Cc2ccccc2Cl)cc1OC | 490782 | [C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][O][C] | c13ccc5cc14.c16ccccc1Cl.C5(O)C6.CO3.O4C |
CC1CC1C(=O)NCc1ccc(N2CCCCC2=O)cc1 | 738566 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N] | c16ccc7cc1.N17CCCCC1=O.CC1CC15.C35=O.N34.C46 |
O=C(NC1CC1)C(NCc1cccnc1)c1ccccc1 | 372674 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccnc1.c16ccccc1.O=C2C36.C15CC1.N25.N34.C47 |
Cc1cc(F)ccc1NC(=O)c1cc(-c2cccnc2)on1 | 464834 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | Cc1cc(F)ccc14.c15cc6on1.c16cccnc1.C35=O.N34 |
CCOC(=O)C(N)Cc1nnc(-c2ccc(O)cc2)n1C | 1110296 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c15nnc6n1C.c16ccc(O)cc1.C3(=O)C(N)C5.CC4.O34 |
CCc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1 | 288929 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.N14CCN5CC1.c17ccco1.C46=O.CC8.C57 |
Nc1ccc(C(=O)NCCc2ccsc2)c(Cl)c1 | 573133 | [N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][P] | Nc1ccc5c(Cl)c1.c16ccsc1.C35=O.C4C6.N34 |
CC(C)OCCC(=O)NCC1(O)CCCc2ccccc21 | 1685150 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C6C1(O)CCCc2ccccc21.C5CC3=O.CC4C.O45.N36 |
COc1cccc2c1cc(C(=O)NCC(O)c1ccccc1)n2C | 1644892 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | c14cccc2c1cc6n2C.c17ccccc1.C5C7O.C36=O.CO4.N35 |
COc1ccc(Cl)cc1NC(=O)Cn1nc(C)c(C(C)=O)c1C | 182273 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C] | c13ccc(Cl)cc14.n16nc(C)c5c1C.C2(=O)C6.C5(C)=O.CO3.N24 |
CC(C)Cc1nc(C(=O)NCC2CCOC2)cs1 | 695950 | [C][C][Branch1][C][C][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][=C][S][Ring1][=C] | c16nc5cs1.C17CCOC1.CC(C)C6.C35=O.N34.C47 |
CNS(=O)(=O)c1cccc(CNc2ncnc3ccc(F)cc23)c1 | 1566628 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16ncnc2ccc(F)cc12.S5(=O)(=O)c1cccc7c1.CN5.C47.N46 |
O=C(CCCc1cccs1)NCCn1cnc2ccccc21 | 856055 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.O=C3CCC6.c16cccs1.C4C5.N34 |
O=C(Nc1ncnc2sccc12)c1ccc2c(c1)OCCO2 | 111805 | [O][=C][Branch1][#C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ncnc2sccc12.O=C35.N34 |
CC(=O)c1ccc(OCC(=O)N(C)c2ccc(F)c(F)c2)cc1 | 1684010 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(F)c(F)c1.c17ccc5cc1.C4C3=O.CC7=O.N36C.O45 |
O=S(=O)(NCCc1nnc2ccccn12)c1ccc2cn[nH]c2c1 | 1362602 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | O=S4(=O)c1ccc2cn[nH]c2c1.c15nnc2ccccn12.C3C5.N34 |
CCSc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1 | 1583668 | [C][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCC(=O)CC1.CC3.S35 |
COc1ccccc1CCNC(=O)CCc1ccco1 | 1628183 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc16.C2(=O)CC5.c15ccco1.C6C4.CO3.N24 |
Cc1cc(Cl)ccc1-n1nc(C(C)(C)O)c(=O)cc1C | 1241974 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Ring1][O][C] | n13nc2c(=O)cc1C.Cc1cc(Cl)ccc13.C2(C)(C)O |
CSc1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)ccn1 | 1339808 | [C][S][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=C][C][=N][Ring2][Ring1][Branch1] | c15cc8ccc1C.c17cc6ccn1.c18ncco1.C46=O.CS7.N45 |
CC(=O)N1CCC(C(=O)N(C)CCCOc2ccc(F)cc2)CC1 | 556615 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | N13CCC8CC1.c16ccc(F)cc1.C7CC5.CC3=O.C48=O.N47C.O56 |
O=C(Nc1ccc(OCC2CCOCC2)cc1)c1ccccn1 | 1119389 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc5cc1.C18CCOCC1.c17ccccn1.O=C37.N36.O45.C48 |
CNC(=O)C1CCC(NC(=O)c2csc(C)n2)CC1 | 693881 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | C17CCC5CC1.c16csc(C)n1.C37=O.C46=O.CN3.N45 |
Cc1c(C(=O)Oc2cccc(F)c2F)cnn1-c1ccncc1 | 1391644 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=N][N][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cccc(F)c1F.Cc1c5cnn16.c16ccncc1.C35=O.O34 |
CN(Cc1cnn(C)c1)C(=O)C[S+]([O-])c1ccc(F)cc1F | 1015989 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C2(=O)C[S+]([O-])c1ccc(F)cc1F.c14cnn(C)c1.CN23.C34 |
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