SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(C(=O)NCc2ccccn2)oc2ccccc12 | 504489 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1c5oc2ccccc12.c16ccccn1.C35=O.N34.C46 |
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccncc3)cc2)n1 | 233366 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c17ccc6cc1.c15ccncc1.C46=O.N45 |
c1ccc(-c2nc3ccccc3nc2N2CCOCC2)cc1 | 19988 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15nc2ccccc2nc14.c1ccc5cc1.N14CCOCC1 |
CCOC(=O)CN(CC)S(=O)(=O)N1CC(C)CC(C)C1 | 500298 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2] | N45S(=O)(=O)N1CC(C)CC(C)C1.C2(=O)C4.CC3.O23.C5C |
COC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1 | 1471175 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.c18ccccc1.C7CC5=O.C34=O.N56C.CO3.C68 |
CCC(=O)N1CCc2c(C(=O)NCc3ccc(F)cc3)cccc21 | 870411 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2c7cccc21.c18ccc(F)cc1.CCC4=O.C57=O.N56.C68 |
O=C(CC1C(=O)Nc2ccccc21)Nc1ccc2c(c1)OCCO2 | 854843 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=C3CC1C(=O)Nc2ccccc21.c14ccc2c(c1)OCCO2.N34 |
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(F)cc1Cl)C2 | 972020 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][S] | c15ncc2c(n1)CN3C2.c14ccc(F)cc1Cl.CC5(C)C.C34=O |
Cn1nnc(-c2ccc(NC(=O)NCCCN3CCCC3=O)cc2)n1 | 1505889 | [C][N][N][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c19ccc7cc1.Cn1nnc9n1.N18CCCC1=O.C6CC8.C45=O.N47.N56 |
CC(=O)N1CCN(Cc2cnc3ccc(C)cn23)C(C)(C)C1 | 1557661 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | c16cnc2ccc(C)cn12.N14CCN5C(C)(C)C1.CC4=O.C56 |
CC1CN(Cc2ccccc2)CCN1C(=O)c1ccnc(N(C)C)c1 | 1894192 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | CC1CN4CCN13.c16ccnc5c1.c17ccccc1.C36=O.N5(C)C.C47 |
CCCCS(=O)(=O)NCC(=O)NC1(C)CCC(C)CC1 | 1376077 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C14(C)CCC(C)CC1.CCCCS5(=O)=O.C3C2=O.N35.N24 |
CC(C)Oc1ccc(CNC(=O)c2cccnc2)cc1F | 991702 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][F] | c15ccc8cc1F.c17cccnc1.CC4C.C37=O.O45.C68.N36 |
NC(=O)C1CCC(Nc2nc3ccccc3s2)CC1 | 503873 | [N][C][=Branch1][C][=O][C][C][C][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | c14nc2ccccc2s1.C16CCC5CC1.NC6=O.N45 |
CC(=O)NC(CC(=O)N1CCOCC1CC(C)C)c1ccccc1 | 1692212 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCOCC15.C46CC3=O.c16ccccc1.C5C(C)C.CC2=O.N24 |
O=C(CCc1nc(-c2ccsc2)no1)NC1CCCCC1 | 527487 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c15nc6no1.C14CCCCC1.O=C3CC5.c16ccsc1.N34 |
O=C(Nc1cnccn1)c1ccn(-c2c(F)cccc2F)n1 | 1563828 | [O][=C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][=C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=Ring1][=N] | c16c(F)cccc1F.c14cnccn1.c15ccn6n1.O=C35.N34 |
CC(C)Sc1ccc(C(C)NC(=O)CNS(C)(=O)=O)cc1 | 941564 | [C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P] | c18ccc7cc1.C2(=O)C4.S6(C)(=O)=O.CC5C.C37C.S58.N23.N46 |
COc1cccc(N2CCC(CNC(=O)c3c(C)oc(C)c3C)C2)c1 | 1870264 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c18c(C)oc(C)c1C.c15cccc7c1.N17CCC9C1.C48=O.CO5.C69.N46 |
CC(=O)c1ccc(Oc2ncnc3oc(C)c(C)c23)cc1 | 445892 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ncnc2oc(C)c(C)c12.c16ccc5cc1.CC6=O.O45 |
Cc1ccsc1-c1nccn1CCCc1cnn(C)c1 | 1154413 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1ccsc14.c14nccn12.c13cnn(C)c1.C2CC3 |
Cn1nccc1C(=O)N1CC2CN(S(C)(=O)=O)CCOC2C1 | 1500624 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][C][Ring1][O][C][Ring1][=C] | N13CC2CN4CCOC2C1.Cn1nccc15.S4(C)(=O)=O.C35=O |
COc1ccc(-c2nc(C)c(CO)s2)cc1O | 703835 | [C][O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][O][S][Ring1][Branch2][C][=C][Ring1][=C][O] | c13ccc5cc1O.c15nc(C)c4s1.CO3.C4O |
COc1c(F)c(F)c(CN2Cc3ccccc3C(O)C2)c(F)c1F | 1897662 | [C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Branch1][F] | c14c(F)c(F)c6c(F)c1F.N15Cc2ccccc2C(O)C1.CO4.C56 |
CC(C)N1CC(C(=O)Oc2ccc(Br)cc2F)CC1=O | 1093099 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][=O] | c14ccc(Br)cc1F.N16CC5CC1=O.CC6C.C35=O.O34 |
CCNC(=O)C(C)Sc1nc(C2CC2)nc2ccccc12 | 210357 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c16nc7nc2ccccc12.C3(=O)C5C.C17CC1.CC4.N34.S56 |
CCN(CC)C(=O)CCOc1ccc(OC)cc1 | 623847 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c14ccc5cc1.C2(=O)CC3.N267.CC6.C7C.O34.O5C |
CCc1cc(C(=O)Nc2ccnn2CC(C)C)sc1C | 945060 | [C][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][P][C] | c17cc5sc1C.c14ccnn16.C6C(C)C.C35=O.CC7.N34 |
CC(C)(C)C(=O)N1CCC(C(=O)NCCNc2cnccn2)CC1 | 891764 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC8CC1.CC(C)(C)C3=O.c17cnccn1.C48=O.C5C6.N45.N67 |
COC(=O)C1CN(Cc2cc(-c3ccccc3)cs2)CCO1 | 1440348 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][O][Ring2][Ring1][C] | C16CN5CCO1.c17cc8cs1.c18ccccc1.C46=O.CO4.C57 |
Cc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1 | 1587710 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c16nnn8c1N.c18cccc(C)c1.C7C5.C46=O.N45 |
O=C(Cn1cnc2cc(F)c(F)cc21)N1CCCCCC1 | 986616 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | n14cnc2cc(F)c(F)cc21.N13CCCCCC1.O=C3C4 |
COC(=O)C(NCc1cccnc1)C1CCCCC1 | 1264016 | [C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16cccnc1.C15CCCCC1.C2(=O)C35.CO2.N34.C46 |
Cc1cccc(-c2nc(CC(=O)Nc3cc(C)on3)cs2)c1 | 370557 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][S][Ring1][#C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c17nc6cs1.c15cc(C)on1.C6C4=O.N45 |
CCc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1 | 72752 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c18ccc9cc1.N19CC6CC1=O.c15nnc7s1.C46=O.CC8.N45.C7C |
CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1 | 1588014 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1.C3CC57.c15ccco1.c16ccco1.CC2=O.N234.C46 |
Cc1occc1-c1nnc2sc(-c3ccccn3)nn12 | 92908 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O] | c15nnc2sc4nn12.Cc1occc15.c14ccccn1 |
Cc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccncc1)C3 | 779551 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][O][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] | Cc1cc(=O)oc2c3c(ccc12)OCN4C3.c15ccncc1.C45 |
Cc1ccc(C(=O)NCCCCC#N)cc1Br | 1441578 | [C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][#N][C][=C][Ring1][#C][Br] | Cc1ccc4cc1Br.C3CCCC#N.C24=O.N23 |
O=C(Nc1ccccc1-c1nc[nH]n1)c1cc2c(s1)CCCC2 | 1355717 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c15cc2c(s1)CCCC2.c14ccccc16.c16nc[nH]n1.O=C35.N34 |
OCCOc1cccc(CN2CC(Oc3ccccc3Cl)C2)c1 | 1008255 | [O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=C][Ring2][Ring1][Ring1] | c16cccc9c1.c17ccccc1Cl.N18CC5C1.OCC4.O46.C89.O57 |
c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1 | 5877 | [C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1ccc2c4nc5nc2c1.N14CCOCC1.c15ccncc1 |
CCCCN(C)C(=O)NC1CCN(C(=O)OCC)CC1 | 1216651 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O] | C18CCN5CC1.CCCC7.N37C.C34=O.C25=O.N48.O26.C6C |
COCc1cc(CNC(=O)c2cc(=O)[nH]c3ccccc23)n[nH]1 | 1402617 | [C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Ring2] | c17cc(=O)[nH]c2ccccc12.c18cc9n[nH]1.C47=O.CO5.C58.C69.N46 |
O=C(Nc1cccc(F)c1)c1n[nH]nc1Nc1cccc(F)c1 | 863181 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][NH1][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.c15cccc(F)c1.c16n[nH]nc13.O=C26.N24.N35 |
Cc1ccc(C)c(S(=O)(=O)CC(=O)N(C)C2CCC(C)CC2)c1 | 827701 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c(S(=O)(=O)CC3=O)c1.C14CCC(C)CC1.N34C |
COC(=O)c1sccc1NC(=O)c1cc2n(n1)CCCO2 | 1394551 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c17cc2n(n1)CCCO2.c16sccc15.C36=O.C47=O.CO3.N45 |
O=C1OC2(O)C3C4C=CC(C4)C3C(=O)N2c2ccccc21 | 5811 | [O][=C][O][C][Branch1][C][O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=C1OC2(O)C3C4C=CC(C4)C3C(=O)N2c2ccccc21 |
CCOC(=O)c1ccsc1NC(=O)c1cc(C)oc1C | 134111 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | c17cc(C)oc1C.c16ccsc15.C26=O.C37=O.CC4.O24.N35 |
Cc1ccc(-c2nnc(-c3ccc(C(=O)OCC(N)=O)cc3)o2)cc1 | 286329 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][C][=C][Ring1][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18ccc6cc1.c17nnc8o1.C5C(N)=O.C46=O.O45 |
Cc1ccc(C(N)=O)c(OC(C)C(=O)NCc2ccc(Cl)cc2)c1 | 1189971 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c5c1.c18ccc(Cl)cc1.C4(C)C3=O.C7(N)=O.O45.N36.C68 |
Cc1cc(F)ccc1CCNC(=O)CNC(=O)CC1CCCC1 | 1303942 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | Cc1cc(F)ccc17.C16CCCC1.C2(=O)C5.C3(=O)C6.C7C4.N24.N35 |
CCCCCCNC(=O)c1cnc(-c2ccccn2)nc1N | 1132302 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.CCCCCC4.c16ccccn1.C35=O.N34 |
CC1CCC(N2CC(=O)N(C3CC3)C(c3ccc(F)cc3)C2=O)CC1 | 14706 | [C][C][C][C][C][Branch2][Ring1][P][N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][=O][C][C][Ring2][Ring1][Branch2] | N14CC(=O)N5C6C1=O.CC1CCC4CC1.c16ccc(F)cc1.C15CC1 |
Cc1ccc(NC(=O)Cn2c(N)nc(C#N)c2C#N)c(Cl)c1 | 238253 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][#N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | n15c(N)nc(C#N)c1C#N.Cc1ccc4c(Cl)c1.C3(=O)C5.N34 |
CCS(=O)(=O)c1ccccc1C(=O)Nc1cn[nH]c1 | 1635758 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | CCS(=O)(=O)c1ccccc14.c13cn[nH]c1.C24=O.N23 |
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1Cl | 1795809 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring1][S][Cl] | c13ccc(S4(=O)=O)cc1Cl.N14CCCC15.CO3.C5O |
COC(=O)c1cncc(-c2cccc(C(F)(F)F)c2)c1 | 291971 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][S] | c14cncc6c1.c16cccc5c1.C5(F)(F)F.C34=O.CO3 |
N#Cc1ccc(Cn2nc3n(c2=O)CCCC3)cc1 | 834523 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | n14nc2n(c1=O)CCCC2.N#Cc1ccc5cc1.C45 |
COCC(O)CN(C)C(=O)Nc1ccccc1N1CCCC1 | 1574975 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c16ccccc17.C4C(O)C5.N17CCCC1.N25C.C23=O.CO4.N36 |
C=CCNC(=O)c1cc2sc(N(C)C)nc2s1 | 659911 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][S][Ring1][O] | c16cc2sc5nc2s1.C=CC4.C36=O.N5(C)C.N34 |
COc1cccc(C(NC(=O)N2CCCC2)c2nccn2C)c1 | 600167 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c17nccn1C.N14CCCC1.C678.C34=O.CO5.N36 |
CC(C)NC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1 | 18681 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(Br)cc1.CC4C.C35=O.N34 |
CC(=O)Nc1ccccc1CN(C)Cc1ccc(C)s1 | 1439894 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c15ccccc17.c16ccc(C)s1.CC2=O.N34C.N25.C37.C46 |
CC(=O)Nc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1 | 1888765 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18c(C)nn2c(C)cc(C)nc12.c16ccc7cc1.CC4=O.C58=O.N46.N57 |
COCCNC(=O)CNc1cc(Cl)ccc1Cl | 566197 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.C2(=O)C5.C3C4.CO3.N24.N56 |
O=C(NCc1cccs1)c1csc(Nc2ccccn2)n1 | 837273 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | c17csc5n1.c16ccccn1.c18cccs1.O=C37.N34.C48.N56 |
COCc1c(C#N)nnn1CCOc1ccc(OC)cc1 | 841648 | [C][O][C][C][=C][Branch1][Ring1][C][#N][N][=N][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17c(C#N)nnn16.c14ccc5cc1.C6C3.CO2.C27.O34.O5C |
Cc1cccc(OCCC(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 | 285795 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.c18cccc%10c1.C6CC4=O.C5%10=O.C19CC1.O67.N48.N59 |
CC(C)CCNC(=O)c1ccc(-n2ccnn2)cc1 | 1338706 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CC(C)CC4.n16ccnn1.C35=O.N34 |
CN(Cc1cccc(F)c1)C(=O)C1(C)Sc2ccccc2NC1=O | 542743 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O] | C15(C)Sc2ccccc2NC1=O.c16cccc(F)c1.CN34.C35=O.C46 |
COCc1ccc(C(=O)NC(C)c2ccc(F)c(F)c2)cc1 | 1614353 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc(F)c(F)c1.c17ccc6cc1.C36=O.C58C.CO4.C47.N35 |
CCCCNC(=O)c1cccc(-n2c(C)c[nH]c2=O)c1 | 1834125 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][Branch1][C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][Ring1][=N] | c15cccc6c1.n16c(C)c[nH]c1=O.CCCC4.C35=O.N34 |
Cc1nn(CC(=O)N2CCCC2c2cnn(C)c2)c(C)c1Cl | 981662 | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1nn4c(C)c1Cl.N13CCCC15.c15cnn(C)c1.C4C3=O |
Cc1ccsc1CN(C)C(=O)COc1ccccc1F | 1830360 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.Cc1ccsc16.C2(=O)C3.N25C.C56.O34 |
COc1ccccc1NC(=O)c1ccc(-n2ccnc2)nc1 | 374994 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14ccccc15.c16ccc7nc1.n17ccnc1.C36=O.CO4.N35 |
Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N(C)CCO)c1C | 43846 | [C][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][Ring2][Ring1][Branch1][C] | Cc1nc2cc6nn2c5c1C.c16cccc(Cl)c1.N45C.C4CO |
c1ccc(-c2nnc(CN3CCOC4CCCCC43)o2)cc1 | 604062 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N15CCOC2CCCCC21.c1ccc7cc1.c17nnc6o1.C56 |
CNC(=O)c1ccc(NC(=O)c2cncn2-c2ccc(F)cc2)cc1 | 192150 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.c18ccc(F)cc1.c16cncn18.C37=O.C46=O.CN3.N45 |
Cc1cc(NC(=O)NC2CCC(C)CC2)ccc1-n1cnnn1 | 1849853 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc5ccc17.C16CCC(C)CC1.n17cnnn1.C34=O.N35.N46 |
COc1ncccc1C(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1412010 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ncccc15.C46CC(F)(F)F.c16ccc(F)cc1.C25=O.CO3.N24 |
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2c(F)cccc2F)C1 | 1889466 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S] | c17c(F)cccc1F.N14CCC8C1.CC6(C)C.C34=O.C58=O.O36.N57 |
N#Cc1ccc(NC2CCN(C(=O)c3cnccn3)CC2)cc1Cl | 1909972 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][Cl] | N#Cc1ccc5cc1Cl.C16CCN4CC1.c17cnccn1.C47=O.N56 |
COCC(=O)N1CCC2C1C(=O)NCC(CCC(=O)OC)N2C | 232843 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][N][Ring1][=C][C] | N14CCC2C1C(=O)NCC6N2C.C6CC3=O.C5C4=O.CO5.O3C |
COc1ccc(CCCCC#N)cc1Br | 1247820 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][C][#N][C][=C][Ring1][N][Br] | c12ccc3cc1Br.C3CCCC#N.CO2 |
COCCN1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1=O | 1428778 | [C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][P][=O] | S4(=O)(=O)c1ccc(F)c(C)c1.N15CCN4CC1=O.C3C5.CO3 |
O=C(CCOCC(F)(F)F)Nc1ccc(-n2cccn2)cc1 | 1559389 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.O=C3CC4.C5C(F)(F)F.n17cccn1.O45.N36 |
CCc1cnc(C)nc1NC(C(N)=O)C(C)CC | 885226 | [C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C] | c14cnc(C)nc13.C2(C(N)=O)C(C)CC.CC4.N23 |
Cc1cc(NC(=O)c2cccn(Cc3cccc(F)c3)c2=O)no1 | 111134 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C][=O][=N][O][Ring2][Ring1][#Branch1] | c16cccn7c1=O.c18cccc(F)c1.Cc1cc5no1.C46=O.N45.C78 |
CCCN(CC(=O)OC)C(=O)c1cc2c(s1)CCC2 | 1823642 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c17cc2c(s1)CCC2.C6C3=O.CCC5.N456.C47=O.O3C |
CNC(=O)c1ccc(CNC(=O)Nc2cccc(NC(C)=O)c2)cc1 | 586040 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c1%10ccc%11cc1.c18cccc9c1.C3%10=O.C45=O.C6(C)=O.CN3.C7%11.N47.N58.N69 |
CCOC(C)c1ccc(-c2cc(CO)ccn2)cc1 | 884757 | [C][C][O][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2][C][=C][Ring1][=C] | c15ccc7cc1.c17cc6ccn1.C45C.CC3.O34.C6O |
CCCCC(=O)N1CCN(c2ncc(Cl)cc2N)CC1 | 977171 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][=C] | c14ncc(Cl)cc1N.N13CCN4CC1.CCCCC3=O |
Cc1cn(CC(=O)NC(C)C(=O)N(C)C)c2ccccc12 | 1665132 | [C][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1cn6c2ccccc12.C5(C)C4=O.C6C3=O.N4(C)C.N35 |
COC(=O)C(Sc1nnnn1-c1ccc(C)cc1)c1ccccc1 | 1891927 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(C)cc1.c16nnnn15.c14ccccc1.C2(=O)C34.CO2.S36 |
CC(C)n1nnnc1SCCC(=O)Nc1cccc(Cl)c1 | 440558 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.n15nnnc16.C3CC2=O.CC5C.S36.N24 |
CC(C)(Oc1cccc(Cl)c1)C(=O)NCC1CCOC1 | 1217886 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | c14cccc(Cl)c1.CC3(C)C2=O.C16CCOC1.O34.N25.C56 |
Cc1ccc(CNC(=O)CCc2ccsc2)cc1F | 1614168 | [C][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][P][F] | Cc1ccc5cc1F.C3(=O)CC6.c16ccsc1.C45.N34 |
COc1cccc(NC2=C(C(N)=O)S(=O)(=O)c3ccccc32)c1 | 343970 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=C][Ring2][Ring1][Branch1] | N5C1=C(C(N)=O)S(=O)(=O)c2ccccc21.c14cccc5c1.CO4 |
Cn1cnnc1CNC(=O)c1cc(C(C)(C)C)nn1C | 1565928 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c14cc6nn1C.Cn1cnnc15.C6(C)(C)C.C24=O.C35.N23 |
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