SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccccc3)c2nc1C | 1699254 | [C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N][=C][Ring2][Ring1][Ring1][C] | c15cc2c(=O)[nH]c(=O)n6c2nc1C.c17ccccc1.C45=O.CO4.C67 |
Cc1cccc(OCCC(=O)NC2CCC(O)CC2)c1 | 458021 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.C16CCC(O)CC1.C4CC3=O.O45.N36 |
CCn1cc(C(=O)Nc2ccc(CC(N)=O)cc2)cn1 | 1062232 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c14ccc7cc1.n16cc5cn1.C7C(N)=O.C35=O.CC6.N34 |
COc1ccc(SCC(=O)N(C)CC(=O)N(C)C)cc1 | 1188443 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c14ccc7cc1.C6C2=O.C5C3=O.N25C.N3(C)C.CO4.S67 |
Cc1cc(NC(=O)CNc2ccc(F)c(Cl)c2)no1 | 188825 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring2][Ring1][C] | c16ccc(F)c(Cl)c1.Cc1cc5no1.C3(=O)C4.N35.N46 |
O=C1CCC(COC(=O)c2ccc(Oc3ccccc3)cc2)N1 | 1194632 | [O][=C][C][C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][=Branch1] | c18ccc6cc1.O=C1CCC9N1.c17ccccc1.C48=O.C59.O45.O67 |
CCCOCC(=O)Nc1ccc2nc(C(C)C)sc2c1 | 900667 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2nc7sc2c1.C5C3=O.CCC4.C7(C)C.O45.N36 |
CC(C)(C)c1noc(CCCC(=O)N2CCCn3ncnc32)n1 | 985020 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | N14CCCn2ncnc21.c15noc6n1.C6CCC4=O.CC5(C)C |
COc1ccccc1-c1ccc(=O)n(CC(=O)NC2CCCCC2)n1 | 103085 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][P] | c17ccc(=O)n6n1.c14ccccc17.C15CCCCC1.C6C3=O.CO4.N35 |
CC(O)c1nc2cc(-n3ncc4cccnc43)ccc2[nH]1 | 914903 | [C][C][Branch1][C][O][C][=N][C][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] | c15nc2cc6ccc2[nH]1.n16ncc2cccnc21.CC5O |
COc1c(Br)cccc1CCNC(=O)c1cnn(C)c1 | 1322297 | [C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c13c6cccc1Br.c15cnn(C)c1.C6C4.C25=O.CO3.N24 |
Cc1ccccc1OCC(O)CSc1nnnn1C1CC1 | 1045343 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | Cc1ccccc13.c16nnnn15.C2C(O)C4.C15CC1.O23.S46 |
CCCC(C)(NC(=O)c1cc(C)oc1C)C(=O)OC | 460890 | [C][C][C][C][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][O][C] | CCCC4(C)C2=O.c15cc(C)oc1C.C35=O.N34.O2C |
CCOC(=O)c1nn(CCc2ccc(Cl)cc2)c(N)c1C | 1257707 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][#C][C] | c15nn6c(N)c1C.c17ccc(Cl)cc1.C35=O.C6C7.CC4.O34 |
O=C(Cc1c(F)cccc1F)N1CCC(OC2CCCCC2)CC1 | 1728527 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c16c(F)cccc1F.N13CCC4CC1.C15CCCCC1.O=C3C6.O45 |
O=C(NCc1ccccn1)c1cccc(OCc2ccccc2)c1 | 135813 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c17cccc5c1.c18ccccn1.c19ccccc1.O=C37.N36.C68.O45.C49 |
CC1CC1C(=O)C(C#N)c1nc(N)nc(Nc2ccccc2)n1 | 686561 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c16nc3nc(N)n1.C5(=O)C6C#N.c14ccccc1.CC1CC15.N34 |
CCOC(=O)C1CCN(c2ncnc3[nH]cnc23)CC1 | 298734 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c16ncnc2[nH]cnc12.C17CCN6CC1.C47=O.CC5.O45 |
Fc1ccc(CN2CCc3nc4ncccc4cc3C2)cc1 | 376042 | [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | N15CCc2nc3ncccc3cc2C1.Fc1ccc6cc1.C56 |
COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n[nH]2)cc1 | 280160 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c18ccc(F)cc1.c19cc7n[nH]1.C47=O.CO5.N46.C68 |
COC(=O)C(CC(C)C)NC(=O)c1ncccc1O | 493427 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | C2(=O)C4CC(C)C.c15ncccc1O.C35=O.CO2.N34 |
CN(C)c1ccc(C(=O)NCCCc2nc3ccccc3s2)cc1 | 204795 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c18nc2ccccc2s1.c16ccc7cc1.C5CC8.CN6C.C47=O.N45 |
Cc1cnc(C(=O)Nc2cc(N3CCC(C)CC3)ncn2)cn1 | 1148998 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc7cn1.c15cc6ncn1.N16CCC(C)CC1.C47=O.N45 |
O=C(c1cccc(O)c1)c1ccc2c(c1)OCCO2 | 552406 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.c13cccc(O)c1.O=C34 |
Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1 | 26200 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | n16cnc2ccccc21.Cc1ccc5cc1.C4(=O)C6.N45 |
CCn1nc(C)cc1NC(=O)C1(C)Oc2ccc(C)cc2NC1=O | 559522 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][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.n16nc(C)cc14.C35=O.CC6.N34 |
CCc1sc(C(=O)N(CC(=O)OC)C(C)C)cc1C | 641829 | [C][C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][C][=Ring1][S][C] | c17sc6cc1C.C4C2=O.C36=O.N345.C5(C)C.CC7.O2C |
Cn1cc(C(O)CNC(=O)c2ccno2)c2ccccc21 | 1520942 | [C][N][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1cc6c2ccccc21.c15ccno1.C6(O)C4.C35=O.N34 |
CCCCS(=O)(=O)NCC(=O)N1CC(C)Oc2ccc(C)cc21 | 1377404 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N] | N13CC(C)Oc2ccc(C)cc21.CCCCS5(=O)=O.C4C3=O.N45 |
Cn1nc2ccccc2c1C(O)c1ccccc1F | 1097003 | [C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1nc2ccccc2c13.c14ccccc1F.C34O |
CNC(=O)CSc1nccn1C1CCCCC1 | 282129 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15nccn14.C14CCCCC1.C2(=O)C3.CN2.S35 |
Cn1nc(C(=O)NCC2CCCO2)cc1NC(=O)C1CCCC1 | 539732 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | Cn1nc7cc16.C19CCCO1.C18CCCC1.C37=O.C48=O.N35.C59.N46 |
N#Cc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2ccccc2n1 | 1361083 | [N][#C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | N#Cc1cc6c2ccccc2n1.N16CCCC7C1.C47=O.C18CC1.N45.C58 |
Cc1nc2sc3c(c2c2nc(C(=O)NCCO)nn12)CCCC3 | 55522 | [C][C][=N][C][S][C][=C][Branch2][Ring1][Branch2][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=N][N][Ring2][Ring1][C][Ring1][O][C][C][C][C][Ring2][Ring1][C] | Cc1nc2sc3c(c2c2nc6nn12)CCCC3.C46=O.C5CO.N45 |
CCOC(=O)CC1CCCCN1C(=O)c1cccc(-c2ncc[nH]2)c1 | 1033782 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][O] | C17CCCCN14.c16cccc8c1.c18ncc[nH]1.C3(=O)C7.C46=O.CC5.O35 |
CC(=O)c1cc(-c2cc(C)n(C3CC3)c2C)n(C2CC2)c1C | 1121971 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring2][Ring1][C][C] | c14cc7n6c1C.c17cc(C)n5c1C.CC4=O.C15CC1.C16CC1 |
Cc1c(CCC(=O)Nc2nnc(-c3ccsc3)s2)cnn1C | 1328951 | [C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c6cnn1C.c15nnc7s1.C6CC4=O.c17ccsc1.N45 |
O=C(CSc1nnc2sc3cc(F)ccc3n12)n1ccnc1 | 1056487 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=N][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | c15nnc2sc3cc(F)ccc3n12.O=C(C4)n1ccnc1.S45 |
CC(NC(=O)Nc1cnn(C)c1)c1ccc(NC(=O)NC2CC2)cc1 | 1194515 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c1%11ccc9cc1.c18cnn(C)c1.CC7%11.C34=O.C56=O.C1%10CC1.N37.N48.N59.N6%10 |
CCn1c(NC(=O)C(C)C)c(-c2ccccc2)c(=O)c2ccccc21 | 1766546 | [C][C][N][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n15c4c6c(=O)c2ccccc21.c16ccccc1.C3(=O)C(C)C.CC5.N34 |
Cc1ccc(C)c2c(C)c(C(=O)N(C)CC(=O)NC3CC3)oc12 | 1670149 | [C][C][=C][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][C][Ring2][Ring1][=Branch1][=Ring1][P] | Cc1ccc(C)c2c(C)c8oc12.C6C5=O.C48=O.N46C.C17CC1.N57 |
CC(C)Cn1nnc(S(=O)(=O)c2ccccc2)c1N | 841501 | [C][C][Branch1][C][C][C][N][N][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N] | n13nnc(S(=O)(=O)c2ccccc2)c1N.CC(C)C3 |
Cc1cccc(CNc2ncnc3c(C)n[nH]c23)c1 | 1822584 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][C][=N][C][C][Branch1][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][=Branch1][=C][Ring2][Ring1][C] | c15ncnc2c(C)n[nH]c12.Cc1cccc6c1.C46.N45 |
C=CCNC(=O)c1ccc(NC(=O)NC(C)(C)CO)cc1 | 1229151 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | c18ccc7cc1.C6(C)(C)CO.C=CC5.C28=O.C34=O.N25.N37.N46 |
CC(C)C(CCO)NC(=O)Nc1ccccc1CC(=O)N(C)C | 1107025 | [C][C][Branch1][C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | CC(C)C5CCO.c16ccccc17.C7C4=O.C23=O.N4(C)C.N25.N36 |
CC(Cn1cccn1)NC(=O)CCc1ccc(-c2ccccc2F)o1 | 1626251 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N] | c17ccccc1F.c16ccc7o1.n15cccn1.C3(=O)CC6.CC4C5.N34 |
O=C(Nc1ccc2c(c1)CCC2)c1ccc(-n2cnnn2)cc1 | 1786834 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc2c(c1)CCC2.c15ccc6cc1.n16cnnn1.O=C35.N34 |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cc(Cl)ccn1 | 1209097 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | Cc1cc(S(C)(=O)=O)ccc13.c14cc(Cl)ccn1.C24=O.N23 |
COCCCN(C)C(=O)c1cc(-c2csc(C)n2)c[nH]1 | 682760 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][NH1][Ring1][O] | c16cc7c[nH]1.c17csc(C)n1.C4CC5.N35C.C36=O.CO4 |
CC1(C)CCCN1C(=O)NC1CCCN(c2cccnc2)C1=O | 1562011 | [C][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=O] | C15CCCN6C1=O.CC1(C)CCCN13.c16cccnc1.C34=O.N45 |
CCN(CC)C(=O)C1CN(S(=O)(=O)C2CC2)C1 | 1691780 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] | S6(=O)(=O)C1CC1.C17CN6C1.N345.C37=O.CC4.C5C |
COc1ccc(Cl)cc1NC(=O)CNC(=O)C1CCCC1 | 417794 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)cc16.C17CCCC1.C2(=O)C5.C37=O.CO4.N26.N35 |
Cn1cccc(NC(=O)CCn2cnc3sccc3c2=O)c1=O | 1061869 | [C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Branch1][=O] | n16cnc2sccc2c1=O.Cn1cccc5c1=O.C4(=O)CC6.N45 |
CCCNC(=O)CNC(=O)Nc1ccc(OCC)c(F)c1 | 773529 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][F][=C][Ring1][#Branch2] | c19ccc6c(F)c1.C2(=O)C8.CCC7.C34=O.N27.N38.N49.O56.C5C |
COc1cccc(CNC(=O)Cc2cccc(F)c2)c1OC | 1825394 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][O][C] | c14cccc7c15.c18cccc(F)c1.C3(=O)C8.CO4.C67.N36.O5C |
Cn1nc(C(=O)Nc2nnc(Cc3ccccc3)s2)ccc1=O | 180163 | [C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1nc6ccc1=O.c15nnc7s1.c18ccccc1.C46=O.N45.C78 |
O=C(Cc1cc(F)ccc1F)NCCNC(=O)C1CCCCC1 | 1106576 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | c17cc(F)ccc1F.C16CCCCC1.O=C2C7.C4C5.C36=O.N24.N35 |
CCC(NC(=O)Nc1ccccc1F)c1ccc(OC)cc1 | 827006 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ccccc1F.c17ccc4cc1.CCC57.C23=O.N25.N36.O4C |
COc1ccc2c(c1)CCC1=C2CC2C(=O)C1(C)CCC2(C)O | 292589 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][O] | c13ccc2c(c1)CCC1=C2CC2C(=O)C1(C)CCC2(C)O.CO3 |
CCc1cc(NCC(C)(CC)N2CCOCC2)n2ncnc2n1 | 729739 | [C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | c16cc5n2ncnc2n1.C3C4(C)CC.N14CCOCC1.CC6.N35 |
COCCn1cnnc1C1(C)CCCN(S(C)(=O)=O)C1 | 1029603 | [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | C15(C)CCCN3C1.n14cnnc15.S3(C)(=O)=O.C2C4.CO2 |
CC(=O)NCC(=O)N1CCCCCC1C=Cc1cccs1 | 1487543 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][S][Ring1][Branch1] | N13CCCCCC1C=5.C=5c1cccs1.C4C3=O.CC2=O.N24 |
CCC(CO)NC1=NS(=O)(=O)c2cc(C)ccc2N1 | 843160 | [C][C][C][Branch1][Ring1][C][O][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][=N] | N3C1=NS(=O)(=O)c2cc(C)ccc2N1.CCC3CO |
Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2=O)cn1 | 1702935 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc5cn1.c17ccccc18.N16CCCC1=O.C35=O.N34.C47.C68 |
CCN(CC)C(=O)c1ccccc1NC(=O)C1CC(=O)N(C)C1 | 770503 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] | c18ccccc16.C17CC(=O)N(C)C1.N245.C28=O.C37=O.CC4.C5C.N36 |
CCC1CN(C(=O)c2sc(C)nc2-c2ccccc2)CCC1(C)O | 917818 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][C][O] | C15CN3CCC1(C)O.c14sc(C)nc16.c16ccccc1.C34=O.CC5 |
CC(=O)NC(CC(=O)NCc1nnc2n1CCC2)c1ccc(C)cc1 | 751360 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17nnc2n1CCC2.c18ccc(C)cc1.C58CC4=O.CC3=O.N35.N46.C67 |
Cc1nc(C2CCCN(C(=O)CCOCC3CCCO3)C2)no1 | 1010121 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | C18CCCN4C1.Cc1nc8no1.C4(=O)CC5.C17CCCO1.O56.C67 |
COC(CNc1cc(C(N)=O)ccn1)c1ccccc1 | 1457493 | [C][O][C][Branch2][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc5ccn1.c16ccccc1.C26C3.C5(N)=O.CO2.N34 |
Cc1ccccc1CN(C)C(=O)Nc1ccccc1OCCC(N)=O | 638432 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][N][=O] | Cc1ccccc18.c17ccccc15.C4CC(N)=O.N26C.C23=O.C68.N37.O45 |
CCC(C)OCC(=O)Nc1ccccc1C(=O)C(C)C | 1320600 | [C][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C] | c15ccccc16.C6(=O)C(C)C.CCC3C.C4C2=O.O34.N25 |
Cc1noc(C(C)NC(=O)CSc2ccc3c(c2)CCC3)n1 | 857076 | [C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c18ccc2c(c1)CCC2.Cc1noc7n1.C4(=O)C6.C57C.N45.S68 |
O=C(Cc1ccc[nH]1)NCc1ccccc1Br | 1375216 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.c14ccc[nH]1.O=C2C4.N23.C35 |
Cc1c(CN2CCc3cccc(F)c3C2)cc(C#N)n1C | 1443704 | [C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][Ring1][C] | N14CCc2cccc(F)c2C1.Cc1c5cc(C#N)n1C.C45 |
CC(C)(C)OC(=O)N1CCC2(CC1)OCc1ccncc12 | 1740322 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][O] | N14CCC2(CC1)OCc1ccncc12.CC5(C)C.C34=O.O35 |
COc1cccc(C(=O)N2CCCC2C(=O)Nc2ccc(F)cc2)c1 | 331123 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c16ccc(F)cc1.N13CCCC17.C38=O.C47=O.CO5.N46 |
O=C(Nc1nc(C2CC2)cs1)c1cc(-c2ccc(F)cc2)[nH]n1 | 1558142 | [O][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N] | c17ccc(F)cc1.c14nc6cs1.c15cc7[nH]n1.O=C35.C16CC1.N34 |
Cc1cc(C(N)=O)nc(C2(C)CCCN2C(=O)c2ccnn2C)n1 | 1030380 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch1] | Cc1cc4nc6n1.C16(C)CCCN13.c15ccnn1C.C4(N)=O.C35=O |
O=C(NC1c2ccccc2CC1O)c1cccc(Cl)c1F | 1333602 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | N3C1c2ccccc2CC1O.c14cccc(Cl)c1F.O=C34 |
CC(Nc1cncc(-n2cccn2)n1)c1cc2ccccc2o1 | 1275391 | [C][C][Branch2][Ring1][Ring1][N][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14cncc6n1.n16cccn1.CC35.N34 |
COc1cccc2c1OCC(NC(=O)Nc1ccnn1C(C)C)C2 | 1155483 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][C] | c15cccc2c1OCC7C2.c16ccnn18.C34=O.C8(C)C.CO5.N37.N46 |
CC(C)N1CCN(C(=O)C(Cc2ccccc2)n2cnnn2)CC1 | 530543 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | N14CCN3CC1.C3(=O)C5C6.c16ccccc1.n15cnnn1.CC4C |
CCOc1ccccc1C(=O)OCC(=O)Nc1cc(C)n[nH]1 | 726532 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1] | c16ccccc18.c17cc(C)n[nH]1.C5C3=O.C28=O.CC4.O46.O25.N37 |
Cc1noc(CCCC(=O)NC2CCOc3ccccc32)n1 | 561510 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | N4C1CCOc2ccccc21.Cc1noc5n1.C5CCC4=O |
COc1ccc(Br)c(C2CC(=O)Nc3[nH]nc(C)c32)c1 | 463463 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][C] | c14ccc(Br)c(C2CC(=O)Nc3[nH]nc(C)c32)c1.CO4 |
O=C(N=c1[nH]nc2ccccn12)c1ccnc2ccccc12 | 1089052 | [O][=C][Branch1][#C][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=C3N=c1[nH]nc2ccccn12.c13ccnc2ccccc12 |
CCCNC(=O)c1ccc(NCC(=O)N(C)c2ccccc2)cc1 | 897655 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc7cc1.c18ccccc1.C6C4=O.CCC5.C39=O.N48C.N35.N67 |
Cc1ccc(C2=CC(=O)Nc3ncccc3N2)cc1C | 346673 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][Ring2][Ring1][C][C] | Cc1ccc(C2=CC(=O)Nc3ncccc3N2)cc1C |
O=c1nc(SCc2ccccc2)c2c([nH]1)CCCC2 | 212301 | [O][=C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][NH1][Ring1][=C][C][C][C][C][Ring1][#Branch1] | O=c1nc5c2c([nH]1)CCCC2.c14ccccc1.S35.C34 |
CC(C)C(NC(N)=O)C(=O)NCc1cccc(OC(F)F)c1 | 726969 | [C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | CC(C)C5C3=O.c17cccc4c1.O4C(F)F.C2(N)=O.N25.N36.C67 |
COC1CCC(C(=O)N2CCC(O)(c3ccccn3)CC2)CC1 | 221475 | [C][O][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | N14CCC7(O)CC1.C15CCC6CC1.c17ccccn1.C46=O.CO5 |
CC(C)(C)CCS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc21 | 997837 | [C][C][Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=N] | N13CCc2ccc(S(N)(=O)=O)cc21.CC(C)(C)CCS3(=O)=O |
CCC(NC(=O)Nc1cc(-c2ccccc2)on1)c1ccncc1 | 1285280 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cc8on1.c18ccccc1.c17ccncc1.CCC57.C34=O.N35.N46 |
CC(C)N(C(=O)c1ccc(-n2cnc3ccccc32)nc1)C1CCC1 | 1430012 | [C][C][Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C][C][C][C][C][Ring1][Ring2] | n18cnc2ccccc21.c17ccc8nc1.C16CCC1.CC5C.N456.C47=O |
CC(=O)NC1CN(C(=O)CCCn2cnnn2)CC1C(C)C | 1712479 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][C][C] | C15CN4CC17.C4(=O)CCC6.n16cnnn1.CC3=O.C7(C)C.N35 |
COc1cc(F)c(NC(=O)NCc2ncc[nH]2)cc1F | 1423143 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][P][F] | c15cc(F)c7cc1F.c18ncc[nH]1.C34=O.CO5.N37.N46.C68 |
COc1cccc(C(=O)NCCNC(=O)C2CC2)c1O | 1190056 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][P][O] | c15cccc9c1O.C39=O.C6C7.C48=O.C18CC1.CO5.N36.N47 |
Cc1cc(N)c2ccnc(C(=O)Nc3cccc(F)c3)c2c1 | 1530583 | [C][C][=C][C][Branch1][C][N][=C][C][=C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(N)c2ccnc6c2c1.c15cccc(F)c1.C46=O.N45 |
CCn1c(CNC(=O)CCSc2nnnn2C)nc2ccccc21 | 1844438 | [C][C][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c7nc2ccccc21.c18nnnn1C.C3(=O)CC5.CC6.C47.N34.S58 |
CN(Cc1ccc(C(N)=O)cc1)C(=O)c1ccc(OC(F)F)cc1 | 249612 | [C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c17ccc5cc1.c16ccc3cc1.O3C(F)F.CN24.C5(N)=O.C26=O.C47 |
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