SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1cnnc1CNC(=O)NCc1cccc(C(=O)NC)c1 | 553579 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2] | c1%10cccc7c1.n18cnnc19.C23=O.C47=O.CC8.C59.N25.N36.C6%10.N4C |
CCOC(=O)CN(C(=O)c1ccc2c(c1)CCN2C(=O)CC)C1CC1 | 1579681 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1] | c19ccc2c(c1)CCN25.C3(=O)C7.C5(=O)CC.N478.C49=O.C18CC1.CC6.O36 |
CCOC(=O)NCS(=O)(=O)c1ccc(C)cc1 | 53043 | [C][C][O][C][=Branch1][C][=O][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N3CS(=O)(=O)c1ccc(C)cc1.C23=O.CC4.O24 |
COc1cc(C)ccc1NC(=O)CSc1ncn[nH]1 | 680012 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1] | c13cc(C)ccc15.c16ncn[nH]1.C2(=O)C4.CO3.N25.S46 |
CCOC(=O)c1cnc2c(-c3ccc(F)cc3)c(CC)nn2c1N | 1781654 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][C][=N][N][Ring1][=C][C][=Ring2][Ring1][C][N] | c16cnc2c8c7nn2c1N.c18ccc(F)cc1.C46=O.CC5.O45.C7C |
O=C1CCCCN1c1ccc(C(=O)N2CCOCC2C2CC2)cc1 | 1370076 | [O][=C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | O=C1CCCCN15.c15ccc4cc1.N13CCOCC16.C34=O.C16CC1 |
CC(C)n1cnc(S(=O)(=O)NC2CCCc3cn[nH]c32)c1 | 1537283 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C] | N4C1CCCc2cn[nH]c21.n15cnc(S4(=O)=O)c1.CC5C |
CCN(CCO)C(=O)Nc1ccc(Cl)c(C(=O)NC)c1 | 1122874 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][O] | c17ccc(Cl)c8c1.N256.C6CO.C23=O.C48=O.CC5.N37.N4C |
COC(=O)Cc1nn(C)c2c1nnc1nc(-c3ccccc3)nn12 | 1036973 | [C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][Ring1][#C] | c15nn(C)c2c1nnc1nc6nn12.c16ccccc1.C4(=O)C5.CO4 |
CCOC(=O)Cn1c(=O)c2c(OCC)ccnc2n(C)c1=O | 196184 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][C][C][C][=C][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][Ring1][#C][=O] | n17c(=O)c2c6ccnc2n(C)c1=O.C3(=O)C7.CC4.O34.O56.C5C |
COCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1 | 1845146 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C] | N14CCN5CC1.c18cc(C)oc1C.C6C7.C34=O.C58=O.CO6.N37 |
CNC(=O)c1cccc(NC(=O)COc2ccc(Cl)c(C)c2)c1 | 255109 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c16ccc(Cl)c(C)c1.c18cccc7c1.C4(=O)C5.C38=O.CN3.N47.O56 |
CNC(=O)COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1 | 1844087 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c19ccccc1Cl.C3(=O)C5.C4(=O)C9.CN3.O56.C78.N47 |
CSc1nnc(N)n1C(C)C(=O)N1CCCC1 | 520701 | [C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14nnc(N)n13.C3(C)C2=O.N12CCCC1.CS4 |
COCc1ccc(C(=O)NCc2cc(C)oc2C)cc1 | 1878403 | [C][O][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring1][P] | c17ccc6cc1.c18cc(C)oc1C.C36=O.CO4.C47.N35.C58 |
O=C(NCc1cccc2cccnc12)c1ccncc1 | 1661638 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cccc2cccnc12.c15ccncc1.O=C35.N34.C46 |
O=C(C1CCC1)N1CCCCC1c1nc2ccccc2[nH]1 | 1029021 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.N13CCCCC15.C14CCC1.O=C34 |
O=C(CCC(=O)c1ccccc1)Nc1ccc2c(c1)CCO2 | 1633134 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c14ccc2c(c1)CCO2.O=C3CCC5=O.c15ccccc1.N34 |
CCn1cc(C#N)c(=O)n(Cc2cc(C(C)=O)ccc2OC)c1=O | 209630 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][Ring2][Ring1][Branch1][=O] | n15cc(C#N)c(=O)n6c1=O.c17cc4ccc13.C4(C)=O.CC5.C67.O3C |
O=C(Nc1cnc2n1CCCC2)c1n[nH]cc1Cl | 910907 | [O][=C][Branch1][#C][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][Cl] | c14cnc2n1CCCC2.c15n[nH]cc1Cl.O=C35.N34 |
Cc1ccc(C(CNC(=O)C(C)(C)C)OCCO)cc1 | 1521074 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][C][O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.C2(=O)C(C)(C)C.C36C5.C4CO.N25.O34 |
O=C(Cc1ccc(Br)cc1)N1CCOCC1 | 29735 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(Br)cc1.N12CCOCC1.O=C2C3 |
CCCS(=O)(=O)N1CCCC1c1cccc(Cl)c1 | 960131 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.CCCS2(=O)=O.N12CCCC13 |
O=C(NCc1ccc(F)cc1)c1cc2n(n1)CCCO2 | 1167909 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c15cc2n(n1)CCCO2.c16ccc(F)cc1.O=C35.N34.C46 |
CCOC(=O)CN(C)C(C)c1nc(C)sc1C | 918426 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | c16nc(C)sc1C.C2(=O)C4.N45C.C56C.CC3.O23 |
CCc1ccsc1C(=O)NC(C)C(=O)N1CCCCC1 | 662534 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16ccsc15.N13CCCCC1.C4(C)C3=O.C25=O.CC6.N24 |
CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 | 631548 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c15ccc(Cl)cc1Cl.N13CCN4CC1.CC3=O.C45=O |
Cc1cccc(OC(C)CNC(=O)c2scnc2C2CC2)c1 | 1355222 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.c17scnc18.C4(C)C6.C37=O.C18CC1.O45.N36 |
CCc1c(C)nc(-c2ccc3c(c2)OCCCO3)[nH]c1=O | 498934 | [C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][NH1][C][Ring2][Ring1][C][=O] | c15ccc2c(c1)OCCCO2.c14c(C)nc5[nH]c1=O.CC4 |
CC(C)NC(=O)c1cnn2c(-c3ccccc3F)ccnc12 | 492084 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=N][C][=Ring1][S][Ring1][=N] | c16cnn2c7ccnc12.c17ccccc1F.CC5C.C46=O.N45 |
COCc1cccc(C(=O)NCc2cscn2)c1 | 1839214 | [C][O][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][#C] | c18cccc6c1.c17cscn1.C36=O.CO4.C48.N35.C57 |
COCCSc1ccccc1C(=O)Nc1ccc(Cl)cn1 | 53528 | [C][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c17ccccc16.c15ccc(Cl)cn1.C3C4.C26=O.CO3.S47.N25 |
Cc1noc(C)c1S(=O)(=O)NCCCn1ncc2ccccc21 | 1692414 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Cc1noc(C)c1S4(=O)=O.n15ncc2ccccc21.C3CC5.N34 |
COc1cc(N2CCC(C(F)(F)F)CC2)ccc1N | 1727200 | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][C][=C][Ring1][S][N] | c13cc4ccc1N.N14CCC5CC1.C5(F)(F)F.CO3 |
CN(C)S(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2 | 1927732 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=C] | CN(C)S(=O)(=O)N1CCC2(CC1)CC4CO2.c13ccccn1.O34 |
Cc1ccc(NC(=O)CCNC(=O)c2ccc(F)nc2)c(Cl)c1 | 1071645 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | Cc1ccc6c(Cl)c1.c17ccc(F)nc1.C3(=O)CC5.C47=O.N36.N45 |
O=C(NCCn1ccnc1-c1ncccn1)c1cccc2ccccc12 | 1930587 | [O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ccccc12.n16ccnc17.c17ncccn1.O=C35.C4C6.N34 |
COc1cc(Cl)c(C)cc1-n1cccc(C#N)c1=O | 707358 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=O] | c12cc(Cl)c(C)cc13.n13cccc(C#N)c1=O.CO2 |
COc1ccc(C)cc1CC(=O)Nc1ccc(C)cn1 | 233335 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c13ccc(C)cc15.c14ccc(C)cn1.C5C2=O.CO3.N24 |
Cc1nnc(SC(C)C(=O)Nc2cccc3ccccc23)n1N | 123915 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Branch1][N] | c16cccc2ccccc12.Cc1nnc7n1N.C5(C)C4=O.S57.N46 |
CCC(=O)c1ccc(OCC(=O)N(C)CC(F)(F)F)cc1 | 1089952 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P] | c16ccc4cc1.C5C(F)(F)F.CCC6=O.C3C2=O.N25C.O34 |
CCS(=O)(=O)N(CCO)c1c(C)cc(C)cc1Cl | 1127485 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl] | c14c(C)cc(C)cc1Cl.CCS3(=O)=O.N234.C2CO |
CC(C)c1cc(N)cc2c(CC(=O)NC(C)(C)C)noc12 | 1132964 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Ring2][Ring1][C][=Ring1][=N] | c16cc(N)cc2c5noc12.C5C3=O.C4(C)(C)C.CC6C.N34 |
Cc1cccc(OCC(=O)NCc2ccncc2)c1C | 14420 | [C][C][=C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.c17ccncc1.C4C3=O.O45.N36.C67 |
Cc1cccc2nc(CN3CCCSc4ccccc43)cc(=O)n12 | 154650 | [C][C][=C][C][=C][C][=N][C][Branch1][P][C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccc2nc6cc(=O)n12.N15CCCSc2ccccc21.C56 |
CCn1nnnc1COc1ccc(C(=O)Nc2ccccn2)cc1 | 545581 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.n18nnnc19.c16ccccn1.C37=O.CC8.C49.O45.N36 |
CC(O)CN1CCN(C(=O)Cc2ccccc2F)CC1 | 990847 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N14CCN3CC1.c15ccccc1F.CC(O)C4.C3(=O)C5 |
Cc1nc(C)c(C(=O)NC2CCN(c3nccs3)CC2)s1 | 1526186 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][S][Ring2][Ring1][Ring2] | Cc1nc(C)c7s1.C16CCN5CC1.c15nccs1.C47=O.N46 |
CC(=O)Nc1ccc(C)cc1NCC(=O)NC1CCC(C)CC1 | 927234 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc(C)cc16.C17CCC(C)CC1.C4C3=O.CC2=O.N25.N46.N37 |
Cc1nc2ccc(NCC(=O)N3CCNC(=O)C3)cc2s1 | 1832166 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2ccc6cc2s1.N14CCNC(=O)C1.C5C4=O.N56 |
CCOc1cc2c(cc1CN1CCn3c(nn(C)c3=O)C1)OC(C)C2 | 1395927 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][O][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | c15cc2c(cc17)OC(C)C2.N16CCn2c(nn(C)c2=O)C1.CC4.O45.C67 |
COC(=O)c1nnn(CC(=O)OC2CCCC2)c1N | 840548 | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][N] | c16nnn7c1N.C15CCCC1.C7C4=O.C36=O.CO3.O45 |
COc1cc(C(=O)OCC(C)C)cc(Cl)c1O | 837676 | [C][O][C][=C][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][O] | c14cc5cc(Cl)c1O.C3C(C)C.C25=O.CO4.O23 |
Cc1nn(C)c(C)c1C(=O)Nc1ccc(Cl)cc1Cl | 399398 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Cc1nn(C)c(C)c14.c13ccc(Cl)cc1Cl.C24=O.N23 |
O=C(Nc1cnc2n1CCCC2)c1cc2ccccn2n1 | 1860695 | [O][=C][Branch1][#C][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c14cnc2n1CCCC2.c15cc2ccccn2n1.O=C35.N34 |
C=CCNC(=O)CCC(=O)c1ccc(Br)cc1 | 609099 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2(=O)CCC4=O.c14ccc(Br)cc1.C=CC3.N23 |
O=C(NCCn1cccc1)NC1C2CCOC2C12CCC2 | 1463981 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] | C16C2CCOC2C12CCC2.n17cccc1.O=C34.C5C7.N35.N46 |
O=C(NCc1ccc(F)cc1)C1(c2ccccc2)CCOCC1 | 292405 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | c16ccc(F)cc1.C157CCOCC1.c17ccccc1.O=C35.N34.C46 |
CCc1ccc(OC)c(-c2cn3cccc(N)c3n2)c1 | 1708586 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=C][N][C][=C][C][=C][Branch1][C][N][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C] | c16cn2cccc(N)c2n1.c15ccc4c6c1.CC5.O4C |
O=C(NCCNC(=O)c1ccc2c(c1)COC2)c1ccc(O)cc1 | 860264 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c18ccc2c(c1)COC2.c17ccc(O)cc1.O=C37.C5C6.C48=O.N35.N46 |
Cc1cc(Br)ccc1NC(=O)C(C)NC(N)=O | 650937 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | Cc1cc(Br)ccc15.C2(=O)C4C.C3(N)=O.N25.N34 |
COc1ccc(F)cc1NC(=O)Cc1ccc(N2CCCC2=O)cc1 | 1444983 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14ccc(F)cc15.c16ccc7cc1.N17CCCC1=O.C3(=O)C6.CO4.N35 |
CC1CCc2ccccc2N1C(=O)Cc1cn2ccsc2n1 | 171260 | [C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | CC1CCc2ccccc2N13.c14cn2ccsc2n1.C3(=O)C4 |
CN(C)C(=O)CSc1nnc(-c2cccc3ccccc23)o1 | 169343 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][#C] | c17cccc2ccccc12.c16nnc7o1.C4(=O)C5.CN4C.S56 |
Cc1ccc2c(c1)N(Cc1nnc(C(C)C)o1)CC2 | 1113699 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][#C] | Cc1ccc2c(c1)N3CC2.c14nnc5o1.C5(C)C.C34 |
Cc1ccc(C(C)C)c(OCC(=O)N2CCC(O)CC2)c1 | 1875138 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc6c5c1.N13CCC(O)CC1.C4C3=O.C6(C)C.O45 |
CCc1nnc(NC(=O)NC2CCCC(C)C2)s1 | 583230 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][S][Ring1][S] | C16CCCC(C)C1.c17nnc5s1.C34=O.CC7.N35.N46 |
CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1 | 413034 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c19ccc6c7c1.N16CCOCC1.c18ccco1.C39=O.C48=O.CC5.O35.N47 |
O=C(Nc1cccc2cn[nH]c12)c1cc(-c2ccccc2F)on1 | 409318 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N] | c14cccc2cn[nH]c12.c16ccccc1F.c15cc6on1.O=C35.N34 |
COC(=O)C=C(C)c1ccc(-c2ccncc2)cc1 | 1898668 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | C=4(C)c1ccc5cc1.c15ccncc1.C3(=O)C=4.CO3 |
CCN(C(=O)NC1CCC2(CC1)OCCO2)C1CCCC1 | 1233038 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | C17CCC2(CC1)OCCO2.C16CCCC1.N356.C34=O.CC5.N47 |
C=CCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1cccc(F)c1 | 454667 | [C][=C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n14cnc2c1c(=O)n5c(=O)n26.c16cccc(F)c1.C=CC4.C5C3.O3C |
CCCC(=O)Nc1nonc1-c1ccc(OC)cc1 | 114091 | [C][C][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc3cc1.c14nonc15.CCCC2=O.N24.O3C |
COC(=O)C1CCCN(C(=O)c2ccc(-n3ccnn3)cc2)C1 | 1352106 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring1] | C16CCCN5C1.c17ccc8cc1.n18ccnn1.C46=O.C57=O.CO4 |
CN1CCN(S(=O)(=O)N2CCCC2)Cc2ccccc21 | 1900382 | [C][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CN1CCN(S(=O)(=O)N2CCCC2)Cc2ccccc21 |
Cc1ccc(Cl)cc1NC(=O)Cn1c(C)c(C)sc1=O | 1833713 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | Cc1ccc(Cl)cc13.n14c(C)c(C)sc1=O.C2(=O)C4.N23 |
CC1CN(C(=O)COc2ccc(Cl)cc2)CC(C)(C)O1 | 892471 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN3CC(C)(C)O1.c15ccc(Cl)cc1.C3(=O)C4.O45 |
CCOc1ccccc1CCOc1ccccc1CO | 554778 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] | c14ccccc16.c15ccccc17.C6C3.CC2.O24.O35.C7O |
Cc1ccc(C(=O)N2CCN(C(=O)NC3CCCC3)CC2)cc1 | 577196 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.N14CCN5CC1.C17CCCC1.C48=O.C56=O.N67 |
O=C(NCc1ccco1)N1CCCC1c1ccc2c(c1)OCCO2 | 598443 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.N14CCCC17.c16ccco1.O=C34.N35.C56 |
Cc1n[nH]cc1NC(=O)c1cc(Cl)ccc1OC(C)C | 695201 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C] | c16cc(Cl)ccc14.Cc1n[nH]cc15.C26=O.C3(C)C.N25.O34 |
Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O | 33844 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2cnc4nc2n(C)c1=O.N14CCOCC1 |
CC(C)CCC(=O)N1CCN(c2nc3cccnc3n(C)c2=O)CC1 | 859828 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][C][Ring2][Ring1][C] | c15nc2cccnc2n(C)c1=O.CC(C)CCC4=O.N14CCN5CC1 |
Cc1ccc(F)c(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1 | 213049 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1] | n16cnc2c(cnn2C)c1=O.Cc1ccc(F)c5c1.C4(=O)CC6.N45 |
Cc1ccc(CN2CCOC3C(OCc4ccccn4)CCC32)o1 | 1750570 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P][O][Ring2][Ring1][#Branch1] | N17CCOC2C6CCC21.Cc1ccc8o1.c19ccccn1.C78.O56.C59 |
CC(C)(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1 | 1886050 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=N][Ring2][Ring1][C] | c16ncc5c(N)n1.c14ccc(F)cc1F.CC6(C)C.C35=O.N34 |
Cc1ncsc1C(=O)N1CCCC1Cc1ccccc1 | 623006 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ncsc13.N12CCCC14.c15ccccc1.C23=O.C45 |
O=C(Cn1nnc2ccccc21)NCCCCN1CCOCC1 | 646806 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | n16nnc2ccccc21.N15CCOCC1.C4CCC5.O=C3C6.N34 |
CC(C(=O)N1CCCC1)n1nc(-c2ccccc2)ccc1=O | 1826065 | [C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | n14nc5ccc1=O.c15ccccc1.CC4C3=O.N13CCCC1 |
COc1cccc(C(O)Cn2nc(-c3ccco3)oc2=O)c1 | 1061600 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2] | c14cccc6c1.n15nc7oc1=O.c17ccco1.C6(O)C5.CO4 |
Cc1nccn1CC(=O)Nc1nc2ccc(N)cc2s1 | 301732 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(N)cc2s1.Cc1nccn15.C5C3=O.N34 |
Cc1nc(C2CC2)oc1C(=O)N1CCOC(c2ccccc2F)C1 | 1476734 | [C][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | Cc1nc6oc14.N13CCOC5C1.c15ccccc1F.C16CC1.C34=O |
CN(C1(C#N)CCCCC1)S(=O)(=O)CCc1ccccc1 | 790001 | [C][N][Branch1][=N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C12(C#N)CCCCC1.S3(=O)(=O)CC4.c14ccccc1.CN23 |
Cc1ccc(C(C)NCC(O)c2cccc(Br)c2)o1 | 504058 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | c16cccc(Br)c1.Cc1ccc5o1.C4C6O.C35C.N34 |
COc1ccccc1C(=O)OC(C)C(=O)c1ccc(NC(C)=O)cc1 | 208341 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c15ccccc17.c18ccc6cc1.C4(C)C8=O.C27=O.C3(C)=O.CO5.O24.N36 |
O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccc1 | 685525 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCN7C1=O.c17ccc(F)cc1.c16ccccc1.O=C3C5.N34.C46 |
CC(C)CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 | 38985 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCN4CC1.c16ccc(Cl)cc1.CC(C)CC3=O.C4(=O)C5.O56 |
Cc1nc(CNC(=O)c2cc3cc(F)ccc3oc2=O)c(C)s1 | 1317763 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c16cc2cc(F)ccc2oc1=O.Cc1nc7c(C)s1.C46=O.C57.N45 |
O=C(NCCc1ccccn1)Nc1ccc(F)cc1 | 233496 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccccn1.O=C23.C4C6.N24.N35 |
O=C(NCc1ccccn1)Nc1ccc(NC(=O)C2CC2)cc1 | 984563 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c17ccc8cc1.c1%10ccccn1.O=C34.C59=O.C19CC1.N36.C6%10.N47.N58 |
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