SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)Nc1nc(-c2ccccc2)c(C)s1 | 1764144 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][N] | c16nc7c(C)s1.c17ccccc1.C34=O.CC5.O35.N46 |
CC(C)(C)c1ccc2c(=O)n(CCCO)ccc2c1 | 793636 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][=C][C][Ring1][O][=C][Ring1][#C] | c14ccc2c(=O)n3ccc2c1.CC4(C)C.C3CCO |
COCCOCC(=O)Nc1nc2ccc(N)cc2s1 | 304290 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c17nc2ccc(N)cc2s1.C6C3=O.C4C5.CO4.O56.N37 |
CCOC(=O)c1cccc(Nc2nc(C)nc3onc(C)c23)c1 | 464638 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][C] | c16nc(C)nc2onc(C)c12.c18cccc7c1.C48=O.CC5.O45.N67 |
Cc1ccc(C(=O)CCNc2ccccc2F)cc1N | 1248150 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][N] | Cc1ccc5cc1N.c14ccccc1F.C5(=O)CC3.N34 |
CC(C)C(NC(=O)CN(C)c1ccc(C#N)cn1)C(=O)N(C)C | 1673968 | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ccc(C#N)cn1.CC(C)C4C3=O.C2(=O)C5.N56C.N3(C)C.N24 |
Cc1ccc(O)c(NC(=O)C2(c3ccc(F)cc3)CC2)c1 | 717651 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(O)c5c1.c17ccc(F)cc1.C167CC1.C46=O.N45 |
COCc1ccccc1NCC(=O)Nc1c(C)nn(C)c1C | 1288799 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.c17ccccc15.C4C2=O.CO3.C37.N45.N26 |
O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1 | 91632 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nc2ccc(Cl)cc2[nH]1.N13CCOCC1.O=C3C4.S45 |
CC(C(=O)NCc1ccc(Br)cc1F)n1ccnc1 | 994708 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][=C][N][=C][Ring1][Branch1] | c15ccc(Br)cc1F.CC4C2=O.n14ccnc1.N23.C35 |
Cc1nc(C)c(C(=O)N2CC=C(c3ccccc3Cl)CC2)s1 | 1420593 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][S][Ring2][Ring1][Branch1] | N14CC=C(c2ccccc2Cl)CC1.Cc1nc(C)c5s1.C45=O |
CCCOc1cccc2c1CCNC2c1cc[nH]n1 | 1268566 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | c14cccc2c1CCNC2c1cc[nH]n1.CCC3.O34 |
COC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 | 987514 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17ccc(F)cc1.C3(=O)C4.C67=O.CO3.O45 |
Nc1ccc2[nH]nc(C(=O)NCC(F)(F)F)c2c1 | 646437 | [N][C][=C][C][=C][NH1][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=C][Ring1][P] | Nc1ccc2[nH]nc5c2c1.C4C(F)(F)F.C35=O.N34 |
CC(CNC(=O)NCc1ccccc1Cl)Cn1cccn1 | 1664166 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][C][=C][C][=N][Ring1][Branch1] | c17ccccc1Cl.CC(C4)C6.n16cccn1.C23=O.N24.N35.C57 |
Cc1ccc(C(=O)NCC2(O)CCCc3ccccc32)cn1 | 1685153 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][Ring2][Ring1][Branch1] | C5C1(O)CCCc2ccccc21.Cc1ccc6cn1.C46=O.N45 |
O=C(N=c1[nH]c2ccccc2n1C1CCCC1)c1ccc[nH]1 | 1147178 | [O][=C][Branch2][Ring1][=Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | O=C3N=c1[nH]c2ccccc2n14.C14CCCC1.c13ccc[nH]1 |
COc1c(CN(Cc2cccnc2)CC2CCCO2)c(C)nn1C | 1426533 | [C][O][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] | c13c8c(C)nn1C.c19cccnc1.C17CCCO1.N456.CO3.C48.C59.C67 |
COc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(C)n1 | 1873109 | [C][O][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][Ring2][Ring1][C] | c14ncc6c(C)n1.c15ccc(Cl)cc1C.C36=O.CO4.N35 |
CNC(=O)c1cc(Cl)c(=O)n(Cc2c(Cl)cccc2Cl)c1 | 45800 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][P] | c14cc(Cl)c(=O)n5c1.c16c(Cl)cccc1Cl.C34=O.CN3.C56 |
NC(=O)C1CCN(C(=O)CCOc2ccccc2F)CC1 | 641689 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C] | C16CCN3CC1.c15ccccc1F.C3(=O)CC4.NC6=O.O45 |
CCOc1ccc(OCC)c(NC(=O)c2cn[nH]n2)c1 | 660257 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][=C][Ring1][P] | c16ccc7c8c1.c19cn[nH]n1.C39=O.CC4.O46.O57.C5C.N38 |
Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 | 112906 | [C][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | Cc1ccc4cc15.N14CCCS1(=O)=O.C16CCCC1.C36=O.N35 |
CCOc1cc(C(=O)NCc2ncc[nH]2)cc(Cl)c1O | 1550034 | [C][C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][C][Branch1][C][Cl][=C][Ring1][S][O] | c15cc7cc(Cl)c1O.c18ncc[nH]1.C37=O.CC4.O45.N36.C68 |
O=C(CCc1cccnc1)N1CC=C(c2ccccc2Cl)CC1 | 1918566 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CC=C(c2ccccc2Cl)CC1.c14cccnc1.O=C3CC4 |
CC(C)N(CCO)C(=O)Nc1ccc(Cl)cc1 | 483135 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.CC4C.N245.C5CO.C23=O.N36 |
CCCC(=O)Nc1cccc(C(=O)NC(CC)CC)c1 | 820891 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][=C][Ring1][=C] | c15cccc6c1.CCCC2=O.C4(CC)CC.C36=O.N25.N34 |
O=C(c1cnc(Cc2ccc(F)cc2)s1)N1CCOCC1C1CC1 | 1736772 | [O][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccc(F)cc1.N13CCOCC17.c14cnc5s1.O=C34.C17CC1.C56 |
CC1(CNC(=O)N2CCC3(C2)OCCO3)Cc2ccccc2C1 | 1417102 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CC17Cc2ccccc2C1.N15CCC2(C1)OCCO2.C45=O.C67.N46 |
O=C(CCCc1ccccc1)Nc1ccc2[nH]cnc2c1 | 522839 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]cnc2c1.O=C3CCC5.c15ccccc1.N34 |
COc1cc(N)ccc1-n1c(C)nc2ccccc21 | 1898497 | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14c(C)nc2ccccc21.c13cc(N)ccc14.CO3 |
COc1ccc(F)c(NC(=O)NC2CCC3(CC2)OCCO3)c1 | 1311171 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | C18CCC2(CC1)OCCO2.c16ccc(F)c7c1.C45=O.CO6.N47.N58 |
C=CCN(CC=C)C(=O)CNc1ccc2nc(C)sc2c1 | 1692199 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2nc(C)sc2c1.C3(=O)C6.C=CC4.N345.C5C=C.N67 |
CCC(NCc1ccccn1)C(=O)c1ccc(OC)c(N)c1 | 973379 | [C][C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2] | c15ccc2c(N)c1.CCC3C5=O.c16ccccn1.N34.C46.O2C |
CCN(CC)C(=O)c1cccc(OCC(=O)N2CCNCC2)c1 | 331020 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S] | c19cccc6c1.N14CCNCC1.C5C4=O.N378.C39=O.CC7.C8C.O56 |
CC(C)Cc1ncc2c(n1)CN(C(=O)c1cccnn1)C2 | 914077 | [C][C][Branch1][C][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][=C] | c15ncc2c(n1)CN3C2.c14cccnn1.CC(C)C5.C34=O |
COC(=O)c1ncn(CC(=O)NC(c2ccc(C)cc2)C2CC2)n1 | 1883803 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][N][=Ring2][Ring1][Ring2] | c19ccc(C)cc1.c16ncn7n1.C7C4=O.C36=O.C589.C18CC1.CO3.N45 |
O=C(c1ccc(N2CCCC2=O)cc1)N1CCOCC1 | 1763838 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc5cc1.N15CCCC1=O.N13CCOCC1.O=C34 |
O=C(CCC1CCCO1)Oc1cc(Cl)cc(Cl)c1 | 1192157 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13cc(Cl)cc(Cl)c1.O=C2CC4.C14CCCO1.O23 |
Cc1nnc(NC(=O)Cn2nc3c(cc2=O)CCCC3)s1 | 833387 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][S][Ring2][Ring1][Ring2] | n16nc2c(cc1=O)CCCC2.Cc1nnc5s1.C4(=O)C6.N45 |
COc1cc(C)sc1C(=O)Nc1nnc(C2CC2)s1 | 1875076 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c14cc(C)sc16.c15nnc7s1.C36=O.C17CC1.CO4.N35 |
O=C(CCOCC1CCCO1)Oc1ccccc1F | 1171003 | [O][=C][Branch1][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.O=C2CC3.C16CCCO1.O34.C46.O25 |
COCCN(C)C(=O)Cn1cc(Br)ccc1=O | 766116 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O] | n15cc(Br)ccc1=O.C2(=O)C5.C3C4.N24C.CO3 |
CCC(=O)c1cc(F)ccc1OCC(=O)NCc1cccs1 | 1787826 | [C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c16cc(F)ccc14.c17cccs1.CCC6=O.C3C2=O.O34.N25.C57 |
O=C(CN1CCN(C(=O)C2CC3CCC2O3)CC1)Nc1ccccc1 | 1692296 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16CCN5CC1.C18CC2CCC1O2.c17ccccc1.O=C4C6.C58=O.N47 |
O=C1CN(C(=O)Cn2ncc3ccccc3c2=O)CCN1 | 411594 | [O][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][N][Ring2][Ring1][Ring2] | n15ncc2ccccc2c1=O.O=C1CN4CCN1.C4(=O)C5 |
Cc1nc(C)c(CNC(=O)N2CCC3CCCCC32)s1 | 1073571 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | N15CCC2CCCCC21.Cc1nc(C)c7s1.C45=O.C67.N46 |
Cc1cccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1 | 202067 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | Cc1cccc(S3(=O)=O)c1.N13CCC4CC1.C4(N)=O |
Cc1cc(N2CCN(c3ccccc3F)CC2)n2nc(C)nc2n1 | 98376 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc4n2nc(C)nc2n1.N14CCN5CC1.c15ccccc1F |
COc1nc(NCCNS(C)(=O)=O)ccc1N | 467927 | [C][O][C][=N][C][Branch1][=N][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][=C][N] | c12nc6ccc1N.S5(C)(=O)=O.C3C4.CO2.N36.N45 |
O=C1CN(C(=O)CNc2ccn(-c3ncccc3Cl)n2)CCN1 | 1342169 | [O][=C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C][C][N][Ring2][Ring1][=Branch1] | O=C1CN4CCN1.c17ncccc1Cl.c16ccn7n1.C4(=O)C5.N56 |
CCc1noc(CN(C)C(=O)c2scnc2C2CC2)n1 | 1354624 | [C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][C] | c16noc7n1.c15scnc18.N34C.C35=O.C18CC1.CC6.C47 |
COc1ccc(NS(=O)(=O)C(C)C)cc1N1CCCC1=O | 112603 | [C][O][C][=C][C][=C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][C][C][C][Ring1][Branch1][=O] | c12ccc4cc15.S3(=O)(=O)C(C)C.N15CCCC1=O.CO2.N34 |
Cc1cnc(N2CCC3OC(COCC(=O)N(C)C)CCC32)nc1 | 1750730 | [C][C][=C][N][=C][Branch2][Ring1][N][N][C][C][C][O][C][Branch1][=N][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | N17CCC2OC8CCC21.Cc1cnc7nc1.C6C4=O.N4(C)C.C58.O56 |
CCNc1ccccc1C(=O)NCCc1ccsc1 | 1664784 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1] | c15ccccc16.c17ccsc1.C26=O.C4C7.CC3.N35.N24 |
Cc1ccc(-c2n[nH]cc2CNc2cnn(-c3ccccc3)c2)o1 | 1432923 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][Ring2][Ring1][#Branch1] | Cc1ccc8o1.c18n[nH]cc16.c15cnn7c1.c17ccccc1.C46.N45 |
N#Cc1ccc(C(=O)N2CCC(Nc3ccccc3)CC2)cc1 | 647095 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc7cc1.N14CCC6CC1.c15ccccc1.C47=O.N56 |
Cc1cc(C(=O)CSc2ncn(-c3ccccc3)n2)c(C)n1C | 1608243 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C] | Cc1cc5c(C)n1C.c17ncn6n1.c16ccccc1.C5(=O)C4.S47 |
CN(C(=O)C1CCN(c2ccccc2Br)C1=O)C1CC1 | 1659380 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][N][=O][C][C][C][Ring1][Ring1] | C15CCN6C1=O.c16ccccc1Br.CN34.C35=O.C14CC1 |
O=C(Cc1ccccc1F)NCCNC(=O)c1cc2scnc2[nH]1 | 1172601 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2] | c17cc2scnc2[nH]1.c18ccccc1F.O=C3C8.C5C6.C47=O.N35.N46 |
CCCN(CCc1cccc(F)c1)C(=O)Cc1ccc[nH]1 | 1376763 | [C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c16cccc(F)c1.c15ccc[nH]1.C2(=O)C5.CCC3.N234.C4C6 |
N#Cc1cccc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)c1 | 964895 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc6c1.c18ccc(F)c(F)c1.C17CN5C1.C47=O.C58=O.N46 |
CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1 | 189252 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | C3(=O)CCC4=O.C16CCCCCC1.c17nnc5s1.CC7C.N35.N46 |
Cc1ccc2[nH]cc(NC(=O)NCCCN3CCCC3=O)c(=O)c2c1 | 1612825 | [C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]cc7c(=O)c2c1.N18CCCC1=O.C6CC8.C45=O.N47.N56 |
CCn1c(=O)n(Cc2coc(-c3cccs3)n2)c2ccccc21 | 1614029 | [C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n14c(=O)n5c2ccccc21.c16coc7n1.c17cccs1.CC4.C56 |
Cc1noc(C)c1C(=O)NCCNC(=O)c1ccoc1 | 1659426 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | Cc1noc(C)c16.c17ccoc1.C26=O.C4C5.C37=O.N24.N35 |
Cc1cnc(C(=O)Nc2cc(C#N)ccc2OC(F)F)cn1 | 1111595 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F][C][=N][Ring2][Ring1][Branch1] | c15cc(C#N)ccc14.Cc1cnc6cn1.O4C(F)F.C36=O.N35 |
CCc1noc(CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)n1 | 822009 | [C][C][C][=N][O][C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c16ccc(C)c(F)c1.N15CCN4CC1.c17noc8n1.C46=O.CC7.C58 |
O=C(Nc1ccccc1-c1ccccc1)c1ccccc1-n1cnnn1 | 172141 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c13ccccc16.c14ccccc15.c16ccccc1.n15cnnn1.O=C24.N23 |
COC(=O)C(CNC(=O)c1cccnc1C)Oc1ccc(F)cc1 | 1388546 | [C][O][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cccnc1C.c15ccc(F)cc1.C2(=O)C4C6.C37=O.CO2.N36.O45 |
O=C(Nc1ccncc1)c1cc(-c2ccccc2F)on1 | 409298 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N] | c16ccccc1F.c14ccncc1.c15cc6on1.O=C35.N34 |
Cc1cccc(CS(=O)(=O)NCc2cccc(N)c2)c1 | 1757011 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16cccc(N)c1.C5S4(=O)=O.N34.C36 |
CC(C)n1cnnc1SCC(=O)N(C)Cc1cccs1 | 513662 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | n15cnnc17.c16cccs1.C4C2=O.CC5C.N23C.S47.C36 |
Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3C)CC2=O)c1 | 1850018 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.N17CC6CC1=O.c15ccccc1C.C46=O.N45 |
COc1ccc(CC(=O)N2CCC(O)(C(F)(F)F)C2)cc1OC | 1175792 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.N13CCC6(O)C1.C7C3=O.C6(F)(F)F.CO4.O5C |
CC(=O)NCC1Cc2cc(-c3cccnc3)cc(F)c2O1 | 225653 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][C][F][=C][Ring1][=N][O][Ring1][S] | C16Cc2cc7cc(F)c2O1.c17cccnc1.CC4=O.N45.C56 |
CCn1cc(C(=O)NCCN2CCCc3ccccc32)c(C)n1 | 977627 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | N16CCCc2ccccc21.n18cc7c(C)n1.C47=O.C5C6.CC8.N45 |
CC1(CNC(=O)N2CCOCC2C2CC2)CCC1 | 1365026 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][P] | N14CCOCC17.CC16CCC1.C34=O.C17CC1.C56.N35 |
CC(NC(=O)N1CCCCCC1)c1cccc(S(N)(=O)=O)c1 | 744361 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(N)(=O)=O)c1.N13CCCCCC1.CC45.C23=O.N24 |
CN1CCN(C(=O)c2cn3c4c(cccc4c2=O)CC3)CC1 | 447967 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][O][C][C][Ring2][Ring1][Branch1] | c16cn2c3c(cccc3c1=O)CC2.CN1CCN5CC1.C56=O |
OCC1CCCN1c1cc(N2CCN(c3cnccn3)CC2)ncn1 | 1697500 | [O][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C] | c14cc5ncn1.N15CCN6CC1.C17CCCN14.c16cnccn1.OC7 |
CC1CN(C(=O)NCc2ncc(-c3ccccc3)o2)CCO1 | 626109 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CCO1.c17ncc8o1.c18ccccc1.C45=O.N56.C67 |
N#CCn1ccc(NC(=O)c2ccc(Br)cc2)n1 | 1014716 | [N][#C][C][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c15ccc(Br)cc1.n16ccc4n1.N#CC6.C35=O.N34 |
CC(C)n1nccc1NC(=O)NCc1ccccc1Cl | 1649399 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.n16nccc15.CC6C.C23=O.N25.N34.C47 |
COc1ccc(C2CC2C(=O)N2CCN(c3nccs3)CC2)cc1 | 931134 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.N14CCN6CC1.c16nccs1.C18CC17.C47=O.CO5 |
Cn1ncc2c(=O)n(CC(=O)Nc3cccnc3)cnc21 | 266809 | [C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2c(=O)n6cnc21.c15cccnc1.C6C4=O.N45 |
Cc1nnc(COC(=O)Cn2cnc3sccc3c2=O)o1 | 378792 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][O][Ring2][Ring1][Ring2] | n16cnc2sccc2c1=O.Cc1nnc7o1.C4(=O)C6.C57.O45 |
COc1cc(Cl)c(C)cc1NC(=O)CSc1nccc(=O)[nH]1 | 110080 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1] | c13cc(Cl)c(C)cc15.c16nccc(=O)[nH]1.C2(=O)C4.CO3.N25.S46 |
O=C(CCCc1ccccn1)N1CCCCC1Cn1cccn1 | 956924 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | N12CCCCC14.O=C2CCC5.c15ccccn1.n13cccn1.C34 |
O=C(Cc1c[nH]c2ncccc12)NCc1cccs1 | 1086150 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c16c[nH]c2ncccc12.c15cccs1.O=C3C6.N34.C45 |
CC(Cc1ccc(Cl)cc1)NC(=O)c1nccnc1N | 1818343 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c15ccc(Cl)cc1.c14nccnc1N.CC3C5.C24=O.N23 |
Cc1cccc(NC(=O)NCc2ccccc2-n2ccnc2)c1C | 772065 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc6c1C.c17ccccc18.n18ccnc1.C34=O.N36.N45.C57 |
CC(=O)N1CC(C)(C)c2cc(S(=O)(=O)Nc3ccccc3)ccc21 | 865707 | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | N14CC(C)(C)c2cc(S5(=O)=O)ccc21.c16ccccc1.CC4=O.N56 |
CCOCC1CCCN(C(=O)c2cnc(-c3cnn(C)c3)s2)C1 | 966216 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][Ring1] | C18CCCN4C1.c17cnc9s1.c19cnn(C)c1.C47=O.CC5.O56.C68 |
CCOc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1 | 1592918 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.n17ccc8n1.C3(=O)C7.C8(F)(F)F.CC4.O45.N36 |
CCN(CC(C)C#N)C(=O)Nc1cccc(N(C)CC)c1 | 1196844 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c17cccc8c1.C5C(C)C#N.N245.C23=O.N68C.CC4.N37.C6C |
Nc1c(Nc2cc(F)ccc2F)ncnc1N1CCCCC1 | 538927 | [N][C][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | Nc1c3ncnc14.c15cc(F)ccc1F.N14CCCCC1.N35 |
CC(C)Oc1ccccc1NS(=O)(=O)c1ccccc1 | 655424 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c13ccccc15.CC2C.O23.N45 |
CC(=O)Nc1ccc2nc(NC(=O)Cc3ccccc3)sc2c1 | 36338 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c17ccc2nc6sc2c1.c18ccccc1.C5(=O)C8.CC4=O.N47.N56 |
CC1CCC(NC(=O)c2cc(N)cn2C(C)C)CC1 | 483993 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][C] | CC1CCC4CC1.c15cc(N)cn16.C35=O.C6(C)C.N34 |
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