smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1cccnc1 | {
"ESOL (logS)": -7.6061232,
"LogP": 1.8520999999999996,
"Molecular Weight": 335.3710000000001,
"QED": 0.5659470859816782
} | C17H17N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16... |
C[NH+](CCCC(=O)Nc1ccc(Cl)c(N)c1)C1CCCC1 | {
"ESOL (logS)": -7.1991298,
"LogP": 2.0981999999999994,
"Molecular Weight": 310.84900000000016,
"QED": 0.7047557983199401
} | C16H25ClN3O+ | ['[5*][NH+]([5*])C', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1', ['5', '16']], ['[5*][NH+]([5*])C', '[15*]C1CCCC1', ['5', '15']]] |
CCOc1ccc(C(N)C(=O)NCC(C)C)cc1 | {
"ESOL (logS)": -6.6722193999999995,
"LogP": 1.8572999999999995,
"Molecular Weight": 250.34199999999998,
"QED": 0.809612894252253
} | C14H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N=C(N)Nc1cccc(CC(N)C(=O)O)c1 | {
"ESOL (logS)": -3.6161506999999995,
"LogP": -0.05363000000000029,
"Molecular Weight": 222.24799999999996,
"QED": 0.36041518908804787
} | C10H14N4O2 | ['[5*]NC(=N)N', '[16*]c1cccc([16*])c1', '[8*]CC(N)C(=O)O'] | [['[5*]NC(=N)N', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC(N)C(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC | {
"ESOL (logS)": -6.193702000000001,
"LogP": 2.3635,
"Molecular Weight": 360.4350000000001,
"QED": 0.8398862948678566
} | C18H20N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16'... |
CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3 | {
"ESOL (logS)": -5.738334800000003,
"LogP": 4.849200000000003,
"Molecular Weight": 392.47400000000016,
"QED": 0.7534744733184806
} | C24H25FN2O2 | ['CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3'] | [] |
O=C(c1ccc(Cn2cccn2)o1)N1CCC(c2ccccc2F)C1 | {
"ESOL (logS)": -6.714810000000002,
"LogP": 3.2932000000000023,
"Molecular Weight": 339.37000000000006,
"QED": 0.7327968907661279
} | C19H18FN3O2 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1cccn1', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1F', ['15', '16']]] |
O=[N+]([O-])c1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1 | {
"ESOL (logS)": -5.416271199999999,
"LogP": 1.8412999999999997,
"Molecular Weight": 341.33099999999996,
"QED": 0.544297932508112
} | C15H15N7O3 | ['[16*]c1cccc([N+](=O)[O-])c1', '[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']]] |
O=C(O)c1ccc(C(=O)N2C[C@@H]3CN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@@H]3C2)cc1 | {
"ESOL (logS)": -10.810251200000003,
"LogP": 3.826400000000003,
"Molecular Weight": 489.6160000000003,
"QED": 0.5883839674231737
} | C29H35N3O4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1'... |
CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C | {
"ESOL (logS)": -6.8005312,
"LogP": 1.7188999999999999,
"Molecular Weight": 306.391,
"QED": 0.8230175235617132
} | C14H18N4O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cccc(-c2nc(CC(=O)NCCc3c[nH]cn3)cs2)c1 | {
"ESOL (logS)": -8.2202448,
"LogP": 2.443200000000001,
"Molecular Weight": 342.424,
"QED": 0.6910539816077623
} | C17H18N4O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)c1ccc(-c2cnn(C)c(=O)c2CC#N)cc1 | {
"ESOL (logS)": -5.1146297999999994,
"LogP": 2.636780000000001,
"Molecular Weight": 267.33199999999994,
"QED": 0.858565920157362
} | C16H17N3O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c(=O)c1[16*]', '[8*]CC#N'] | [['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC#N', '[16*]c1cnn(C)c(=O)c1[16*]', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c(=O)c1[16*]', ['16', '16']]] |
Cc1c(CC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)cccc1[N+](=O)[O-] | {
"ESOL (logS)": -5.504930800000001,
"LogP": 0.627520000000001,
"Molecular Weight": 306.3860000000001,
"QED": 0.6185596829327565
} | C16H24N3O3+ | ['[16*]c1cccc([N+](=O)[O-])c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([N+](=O)[O-])c1C', ['8', '16']]] |
CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.558124399999999,
"LogP": 0.9754999999999997,
"Molecular Weight": 332.187,
"QED": 0.678735416035484
} | C13H15Cl2N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
COc1ccc(C)cc1C(C)NC(C)C(=O)NC1CC1 | {
"ESOL (logS)": -7.1259876,
"LogP": 2.32132,
"Molecular Weight": 276.3800000000001,
"QED": 0.8381161550909619
} | C16H24N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(=O)NCC(F)(F)F)C2)cc1C | {
"ESOL (logS)": -6.284612399999999,
"LogP": 1.2153399999999992,
"Molecular Weight": 372.41100000000006,
"QED": 0.7278029799323753
} | C18H25F3N3O2+ | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@@H]([15*])C1', ['6', '15']]] |
CC(C)(C)OC(=O)N1CC(c2cncc(Br)c2)C1 | {
"ESOL (logS)": -4.326201000000002,
"LogP": 3.1784000000000017,
"Molecular Weight": 313.19500000000005,
"QED": 0.799542023108419
} | C13H17BrN2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC([15*])C1', '[16*]c1cncc(Br)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CC([15*])C1', '[16*]c1cncc(Br)c1', ['15', '16']]] |
C[C@@H]1CN2C(=O)c3ccccc3[C@](O)(c3ccc(F)cc3)C2=N1 | {
"ESOL (logS)": -3.7003736000000007,
"LogP": 2.3180000000000005,
"Molecular Weight": 310.32800000000003,
"QED": 0.8786398555270722
} | C18H15FN2O2 | ['C[C@@H]1CN2C(=O)c3ccccc3[C@](O)(c3ccc(F)cc3)C2=N1'] | [] |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(N)nccc45)c3)cc(C(F)(F)F)c2)cn1 | {
"ESOL (logS)": -10.192181600000003,
"LogP": 6.142940000000004,
"Molecular Weight": 544.5370000000001,
"QED": 0.24581579910915838
} | C29H23F3N6O2 | ['[9*]n1cnc(C)c1', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c(N)nccc12', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c(N)nccc12', ['6', '16']], ... |
O=C(CCC1CCCN(C(=O)c2ccsc2)C1)NCc1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.953633200000002,
"LogP": 3.975100000000003,
"Molecular Weight": 392.4710000000001,
"QED": 0.8085898139650934
} | C20H22F2N2O2S | ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COc1ccccc1CN(C)C(=O)CNc1ccccc1C(N)=O | {
"ESOL (logS)": -7.8284788,
"LogP": 1.8645999999999998,
"Molecular Weight": 327.38400000000007,
"QED": 0.8128232695832324
} | C18H21N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]',... |
CNC(=O)c1cccc(NCc2ccc(OC)cc2Cl)c1C | {
"ESOL (logS)": -7.472678400000001,
"LogP": 3.628720000000002,
"Molecular Weight": 318.804,
"QED": 0.8848077977892906
} | C17H19ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 | {
"ESOL (logS)": -8.839011000000003,
"LogP": 4.953800000000004,
"Molecular Weight": 404.5350000000002,
"QED": 0.590720004456371
} | C24H24N2O2S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc2c3c(cccc13)CC2'] | [['[1*]C(=O)C[4*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2c3c(cccc13)CC2', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)[C@]1(O)CC[C@]23OC(C)(C)O[C@]24CC=C2C[C@@H](O)CC[C@]2(C)[C@H]4C[C@@H](OC(=O)c2ccc(O)cc2)[C@]13C | {
"ESOL (logS)": -7.331670600000003,
"LogP": 4.199400000000003,
"Molecular Weight": 540.6530000000002,
"QED": 0.38523793508071114
} | C31H40O8 | ['[6*]C(C)=O', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)CC3=CC[C@]23OC(C)(C)O[C@@]32CC[C@]([15*])(O)[C@@]12C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)CC3=CC[C@]23OC(C)(C)O[C@@]32CC[C@]([15*])(O)[C@@]12C', ['3', '15']], ['[6*]C(C)=O', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)CC3=CC[C@]23OC(C)(C)O[C@@]32CC[C@]([15*])(O)[C@@]12C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cc... |
COc1ncccc1C(=O)N1CCC(C(=O)NCC(F)(F)F)CC1 | {
"ESOL (logS)": -5.6321572,
"LogP": 1.6208999999999998,
"Molecular Weight": 345.321,
"QED": 0.9001964751642684
} | C15H18F3N3O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CC(NC(=O)c1ccc(=O)n(C)n1)c1cccs1 | {
"ESOL (logS)": -4.136260399999999,
"LogP": 1.3327999999999998,
"Molecular Weight": 263.322,
"QED": 0.9083488540758342
} | C12H13N3O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2ccccc2)CC[C@H]1C | {
"ESOL (logS)": -9.983449800000004,
"LogP": 8.851800000000004,
"Molecular Weight": 529.8090000000003,
"QED": 0.3889526493073883
} | C36H51NO2 | ['[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Nc1cc(F)cc2c1CCNC2c1cnn2ccccc12 | {
"ESOL (logS)": -3.3775374000000005,
"LogP": 2.2907,
"Molecular Weight": 282.32200000000006,
"QED": 0.6733165163990066
} | C16H15FN4 | ['Nc1cc(F)cc2c1CCNC2c1cnn2ccccc12'] | [] |
CCOC[C@H]1CC[NH+](Cc2cnc(C3CCCC3)s2)C1 | {
"ESOL (logS)": -7.2603864,
"LogP": 2.242,
"Molecular Weight": 295.472,
"QED": 0.8710850602231908
} | C16H27N2OS+ | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['8', '15']], ['[14*]c1cnc([14*])s1', '[15*]C1CCCC1', ['14', '15']]] |
Cc1sc(NC(=O)C2COc3ccc(F)cc3C2)c(C(N)=O)c1C | {
"ESOL (logS)": -5.583500000000001,
"LogP": 2.7927400000000002,
"Molecular Weight": 348.3990000000001,
"QED": 0.8948027057802521
} | C17H17FN2O3S | ['[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[6*]C(N)=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']]] |
CCCc1cc(C(=O)NCc2ccc(C(F)(F)F)cc2F)[nH]n1 | {
"ESOL (logS)": -7.491204400000001,
"LogP": 3.4501000000000017,
"Molecular Weight": 329.29699999999997,
"QED": 0.8256381455085532
} | C15H15F4N3O | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
Cc1noc(C)c1CN1CC2(CCN(C(=O)C(C)O)CC2)CC1=O | {
"ESOL (logS)": -4.381909,
"LogP": 1.0133399999999997,
"Molecular Weight": 335.4040000000001,
"QED": 0.8908100260646911
} | C17H25N3O4 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[1*]C(=O)C(C)O'] | [['[1*]C(=O)C(C)O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccc(Cn2cccc(NC(=O)Cn3cnnn3)c2=O)cc1 | {
"ESOL (logS)": -5.545971400000001,
"LogP": 0.8302199999999995,
"Molecular Weight": 324.34400000000005,
"QED": 0.7499367184965684
} | C16H16N6O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)OCc1ccccc1 | {
"ESOL (logS)": -19.1071816,
"LogP": 3.4078999999999953,
"Molecular Weight": 1770.0330000000004,
"QED": 0.32374792699083693
} | C84H120N24O19 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)N1CCCN1C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)N1CCCN1C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)N1CCCN1C([6*])=O', ... |
Cc1ccc(C)c(-c2ccc(C(=O)NCCCO)o2)c1 | {
"ESOL (logS)": -6.5903116000000015,
"LogP": 2.6756400000000014,
"Molecular Weight": 273.332,
"QED": 0.8232440557850709
} | C16H19NO3 | ['[16*]c1cc(C)ccc1C', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cc(C)ccc1C', ['14', '16']]] |
COc1cccc(OC)c1OCCN1CC(C#N)CC1=O | {
"ESOL (logS)": -6.666426199999999,
"LogP": 1.4546799999999998,
"Molecular Weight": 290.319,
"QED": 0.7927369227561651
} | C15H18N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CC(C#N)CC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[10*]N1CC(C#N)CC1=O', ['8', '10']]] |
O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCc1cccc(F)c1 | {
"ESOL (logS)": -7.8908008,
"LogP": 2.8762000000000008,
"Molecular Weight": 343.354,
"QED": 0.819371211033948
} | C19H18FNO4 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC1CCC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 | {
"ESOL (logS)": -7.170996000000002,
"LogP": 3.6921000000000026,
"Molecular Weight": 372.41500000000013,
"QED": 0.7591927541669605
} | C21H22F2N2O2 | ['[10*]N1CC(C)CCC1=O', '[8*]CC(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21'] | [['[8*]CC(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21', ['8', '9']], ['[8*]CC(O)C[8*]', '[10*]N1CC(C)CCC1=O', ['8', '10']]] |
COc1ccc(-c2ccnc(F)c2)c(Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)n1 | {
"ESOL (logS)": -9.818957800000003,
"LogP": 5.1909000000000045,
"Molecular Weight": 440.4340000000001,
"QED": 0.2886637890330786
} | C25H17FN4O3 | ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', '[16*]c1ccnc(F)c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1'] | [['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc([16*])c([14*])n1', '[16*]c... |
O=C(NCC1CCCO1)Nc1cccc(N2CCNC2=O)c1 | {
"ESOL (logS)": -5.246491,
"LogP": 1.5166999999999997,
"Molecular Weight": 304.35,
"QED": 0.7884059691681357
} | C15H20N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCNC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1CCNC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
C#Cc1cccc(NC(=O)c2ccc(OC)cc2OC)c1 | {
"ESOL (logS)": -6.1306902,
"LogP": 2.937400000000001,
"Molecular Weight": 281.311,
"QED": 0.8764965768127374
} | C17H15NO3 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCCc2cccc([N+](=O)[O-])c2)c1 | {
"ESOL (logS)": -8.4402134,
"LogP": 2.4840999999999998,
"Molecular Weight": 384.39200000000005,
"QED": 0.4985695362161421
} | C19H20N4O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*]... |
CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 | {
"ESOL (logS)": -8.520066200000004,
"LogP": 4.697200000000005,
"Molecular Weight": 368.52100000000024,
"QED": 0.8321072856186934
} | C23H32N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc2occc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc2occc12', ['15', '16']]] |
COc1cccc(CNC(=O)COC(=O)c2cc(C)ccc2C)c1 | {
"ESOL (logS)": -7.7344572000000005,
"LogP": 2.785240000000001,
"Molecular Weight": 327.38000000000005,
"QED": 0.8287457592547086
} | C19H21NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8',... |
O=S(=O)(Nc1cn[nH]c1)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -4.275150399999999,
"LogP": 1.4887,
"Molecular Weight": 259.23699999999997,
"QED": 0.8764459904645064
} | C9H7F2N3O2S | ['[12*]S(=O)(=O)c1cc(F)cc(F)c1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
Cc1csc([C@@H](C)N2C[C@@H]3CCC[NH+]3C[C@@H]2C)n1 | {
"ESOL (logS)": -3.5041604,
"LogP": 1.26392,
"Molecular Weight": 266.43399999999997,
"QED": 0.8698212594380558
} | C14H24N3S+ | ['[14*]c1nc(C)cs1', '[4*][C@@H]([8*])C', '[5*]N1C[C@@H]2CCC[NH+]2C[C@@H]1C'] | [['[4*][C@@H]([8*])C', '[5*]N1C[C@@H]2CCC[NH+]2C[C@@H]1C', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc(C)cs1', ['8', '14']]] |
Cc1c(C(=O)NCC2CCOC2)cnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.090975,
"LogP": 2.6004200000000006,
"Molecular Weight": 319.79200000000003,
"QED": 0.9421172403259329
} | C16H18ClN3O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(Nc1nc2c(s1)CN(C(=O)C1CCCC1)CC2)C1CCCO1 | {
"ESOL (logS)": -5.301992200000002,
"LogP": 2.3355000000000006,
"Molecular Weight": 349.4560000000002,
"QED": 0.909079145352337
} | C17H23N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
Clc1ccccc1CSc1nnc2n1CCCN2 | {
"ESOL (logS)": -5.3196828,
"LogP": 3.0393999999999997,
"Molecular Weight": 280.784,
"QED": 0.8778370185949319
} | C12H13ClN4S | ['[16*]c1ccccc1Cl', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc2n1CCCN2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2n1CCCN2', ['11', '14']]] |
Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F | {
"ESOL (logS)": -4.679769,
"LogP": 3.049800000000001,
"Molecular Weight": 285.225,
"QED": 0.9222451614649081
} | C12H10F3N3O2 | ['[14*]c1cc([14*])n(C)n1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
Cc1cc(C)n(-c2cccc(NC(=O)NC3CC3)c2)n1 | {
"ESOL (logS)": -5.1530984,
"LogP": 2.773040000000001,
"Molecular Weight": 270.336,
"QED": 0.9006193423648646
} | C15H18N4O | ['[9*]n1nc(C)cc1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1nc(C)cc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1csc(C(C#N)C(=O)c2sccc2-n2cnnn2)n1 | {
"ESOL (logS)": -5.4141442,
"LogP": 1.9788000000000001,
"Molecular Weight": 316.37100000000004,
"QED": 0.682623376607941
} | C12H8N6OS2 | ['[14*]c1nc(C)cs1', '[6*]C(=O)C([8*])C#N', '[14*]c1sccc1[16*]', '[9*]n1cnnn1'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1sccc1[16*]', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']], ['[9*]n1cnnn1', '[14*]c1sccc1[16*]', ['9', '16']]] |
c1cnc2c(SCc3cn4ccsc4n3)cccc2c1 | {
"ESOL (logS)": -6.242798600000001,
"LogP": 4.236300000000003,
"Molecular Weight": 297.4080000000001,
"QED": 0.5299124955104451
} | C15H11N3S2 | ['[16*]c1cccc2cccnc12', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2ccsc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1cccc2cccnc12', ['11', '16']]] |
O=C(CCNC(=O)c1cc(Cl)c2c(c1)OCO2)Nc1ccncc1 | {
"ESOL (logS)": -6.6341486,
"LogP": 2.2222999999999997,
"Molecular Weight": 347.758,
"QED": 0.8652639060004901
} | C16H14ClN3O4 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', ['6', '16']]] |
CC(C)(C)c1ccc(CN2CCCn3c2nc2ccccc23)cc1 | {
"ESOL (logS)": -6.091385400000004,
"LogP": 4.744100000000005,
"Molecular Weight": 319.452,
"QED": 0.6798020202550102
} | C21H25N3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCn2c1nc1ccccc12'] | [['[4*]C[8*]', '[5*]N1CCCn2c1nc1ccccc12', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(Cc1cccc(C(F)(F)F)c1)c1ccc2nnnn2n1 | {
"ESOL (logS)": -4.9451903999999995,
"LogP": 2.1745,
"Molecular Weight": 308.26699999999994,
"QED": 0.7419926180194107
} | C13H11F3N6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1ccc2nnnn2n1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)N1CC2CCCCC2C1 | {
"ESOL (logS)": -4.537519400000001,
"LogP": 2.5070000000000006,
"Molecular Weight": 317.4370000000002,
"QED": 0.9113661031335869
} | C17H27N5O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N1CC2CCCCC2C1'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CCCCC2C1', ['1', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CN(CCc1noc(C2CCCCC2)n1)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -7.532429200000001,
"LogP": 2.4802,
"Molecular Weight": 336.43600000000015,
"QED": 0.8630093973039352
} | C17H28N4O3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[15*]C1CCCCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCCCC1', ['14', ... |
CCCN(CCC)C(=O)Cn1c(C)nc2c(N)cccc21 | {
"ESOL (logS)": -7.3606266,
"LogP": 2.57552,
"Molecular Weight": 288.395,
"QED": 0.8308875258573424
} | C16H24N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)C[8*]', '[9*]n1c(C)nc2c(N)cccc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2c(N)cccc21', ['8', '9']]] |
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Br)c(-c2cnc3ccccn23)n1 | {
"ESOL (logS)": -8.688858400000004,
"LogP": 3.9745000000000026,
"Molecular Weight": 522.4070000000002,
"QED": 0.42451882902267873
} | C24H24BrN7O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', '[14*]c1cnc2ccccn12'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1ncc(Br)c([14*])n1', '... |
COC(=O)NCC(=O)N(Cc1cccc(Br)c1)C1CC1 | {
"ESOL (logS)": -6.838014000000001,
"LogP": 2.2961,
"Molecular Weight": 341.20500000000004,
"QED": 0.894089771067163
} | C14H17BrN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16... |
CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC=CC1=O | {
"ESOL (logS)": -7.868616000000001,
"LogP": 2.8209000000000017,
"Molecular Weight": 345.3950000000001,
"QED": 0.7419445428721974
} | C19H23NO5 | ['[1*]C(=O)C(=[7*])CC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[10*]N1CCC=CC1=O'] | [['[1*]C(=O)C(=[7*])CC', '[10*]N1CCC=CC1=O', ['1', '10']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C(=[7*])CC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['7', ... |
O=C(c1ccc2ccccc2c1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -4.839773400000002,
"LogP": 4.038300000000003,
"Molecular Weight": 287.362,
"QED": 0.6612506593730346
} | C20H17NO | ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -4.8046176,
"LogP": 1.4587,
"Molecular Weight": 326.39300000000014,
"QED": 0.8448384785767327
} | C15H19FN2O3S | ['[1*]C([6*])=O', '[15*]C1CCC1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
CCNC(=O)c1nccc2c(OC)c(OC)cc(N)c12 | {
"ESOL (logS)": -5.0427666,
"LogP": 1.5839,
"Molecular Weight": 275.308,
"QED": 0.8273088616583618
} | C14H17N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['3', '16']], ['[3*]OC', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['6', '14']]] |
COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)cc1 | {
"ESOL (logS)": -8.819869,
"LogP": 1.4219,
"Molecular Weight": 423.5600000000002,
"QED": 0.6948336053070151
} | C19H25N3O4S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1CN(C(=O)NCc2cc(F)ccc2Br)CCN1 | {
"ESOL (logS)": -3.8776213999999998,
"LogP": 1.2295999999999998,
"Molecular Weight": 330.15700000000004,
"QED": 0.8568575107447879
} | C12H13BrFN3O2 | ['[5*]N1CCNC(=O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
Cc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4 | {
"ESOL (logS)": -4.358924400000003,
"LogP": 4.662460000000004,
"Molecular Weight": 276.383,
"QED": 0.6323023566948539
} | C19H20N2 | ['Cc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4'] | [] |
COc1cc(CCC(=O)Nc2ccc(C(F)(F)F)nc2)on1 | {
"ESOL (logS)": -6.7795852000000005,
"LogP": 2.6683000000000003,
"Molecular Weight": 315.25100000000003,
"QED": 0.9176194535709421
} | C13H12F3N3O3 | ['[3*]OC', '[14*]c1cc([14*])on1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
O=C(NC1CCCN(c2ccc(OC(F)F)cc2)C1)c1cc[nH]n1 | {
"ESOL (logS)": -6.747557400000001,
"LogP": 2.4099000000000004,
"Molecular Weight": 336.3420000000001,
"QED": 0.8796411481016533
} | C16H18F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1=O | {
"ESOL (logS)": -4.5055116,
"LogP": 0.30129999999999996,
"Molecular Weight": 340.2730000000001,
"QED": 0.6159857933368473
} | C11H8N4O7S | ['[9*]n1ccc(=O)c(S(N)(=O)=O)c1', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[9*]n1ccc(=O)c(S(N)(=O)=O)c1', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['9', '16']]] |
O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12)NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -10.2149034,
"LogP": 4.967100000000003,
"Molecular Weight": 516.3920000000002,
"QED": 0.3382568456319876
} | C23H19BrFN3O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(-n2c(CN3CCC(C#N)CC3)nc3ccccc32)cc1 | {
"ESOL (logS)": -6.992789200000002,
"LogP": 3.769680000000003,
"Molecular Weight": 346.434,
"QED": 0.7215023323744229
} | C21H22N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N1CCC(C#N)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC(C#N)CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -26.281023799999982,
"LogP": -4.979900000000028,
"Molecular Weight": 1183.2840000000003,
"QED": 0.03182250588514021
} | C54H78N12O18 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O... | [['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[... |
Cc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -6.2450238,
"LogP": 2.685620000000001,
"Molecular Weight": 325.336,
"QED": 0.879224059168073
} | C15H13F2NO3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(F)c(F)c1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(F)c(F)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CCN(CC)C(=O)c1ccccc1SC(C)C | {
"ESOL (logS)": -7.278182000000002,
"LogP": 3.669100000000003,
"Molecular Weight": 251.395,
"QED": 0.7442042236190936
} | C14H21NOS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1cc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)no1 | {
"ESOL (logS)": -6.2971766,
"LogP": 3.0627200000000006,
"Molecular Weight": 327.3650000000001,
"QED": 0.7690874174551806
} | C16H13N3O3S | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NN/C(=C\C(=O)c1cccs1)C(F)(F)F)c1ccccc1 | {
"ESOL (logS)": -7.340329200000001,
"LogP": 3.311600000000001,
"Molecular Weight": 340.326,
"QED": 0.4987254206537049
} | C15H11F3N2O2S | ['[6*]C(=O)NNC(=[7*])C(F)(F)F', '[6*]C(=O)C=[7*]', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)NNC(=[7*])C(F)(F)F', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)NNC(=[7*])C(F)(F)F', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 | {
"ESOL (logS)": -9.436395200000002,
"LogP": 4.195400000000003,
"Molecular Weight": 479.8860000000001,
"QED": 0.5541924244181405
} | C23H21ClF3N3O3 | ['[4*]CC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', '[6*]C(=O)O', '[16*]c1ccc(F)cc1F'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([... |
O=S(=O)(/C=C/c1ccccc1)Cc1ccc(Nc2ncnc3ccccc23)cc1 | {
"ESOL (logS)": -9.497477200000002,
"LogP": 4.959100000000003,
"Molecular Weight": 401.4910000000001,
"QED": 0.4943909248323514
} | C23H19N3O2S | ['[8*]CS(=O)(=O)/C=C/c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CS(=O)(=O)/C=C/c1ccccc1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(CN2CCOC(c3nccs3)C2)ccc1-n1cncn1 | {
"ESOL (logS)": -6.0965316000000005,
"LogP": 2.6057200000000007,
"Molecular Weight": 341.44000000000005,
"QED": 0.7300179826319556
} | C17H19N5OS | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[14*]c1nccs1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1nccs1', ['13', '14']]] |
O=C(C1CCCCC1)N1CC2NCc3ccccc3C2C1 | {
"ESOL (logS)": -3.823933600000001,
"LogP": 2.664500000000001,
"Molecular Weight": 284.4030000000001,
"QED": 0.8596617571825034
} | C18H24N2O | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CC2NCc3ccccc3C2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2NCc3ccccc3C2C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
N#Cc1ccccc1NC(=O)CSc1ccc(F)cc1 | {
"ESOL (logS)": -6.471005600000002,
"LogP": 3.428180000000002,
"Molecular Weight": 286.33099999999996,
"QED": 0.8760504772400909
} | C15H11FN2OS | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
Cc1ccc2nc(C)cc(Nc3ccc(C4=NNC(=O)CC4)c(O)c3)c2c1 | {
"ESOL (logS)": -6.232997600000002,
"LogP": 3.9149400000000014,
"Molecular Weight": 360.4170000000002,
"QED": 0.6607406473538521
} | C21H20N4O2 | ['[16*]c1cc(C)nc2ccc(C)cc12', '[5*]N[5*]', '[16*]c1ccc(C2=NNC(=O)CC2)c(O)c1'] | [['[5*]N[5*]', '[16*]c1cc(C)nc2ccc(C)cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C2=NNC(=O)CC2)c(O)c1', ['5', '16']]] |
CNC(=O)c1ccc(NC(=O)NCc2ccco2)c(C)c1 | {
"ESOL (logS)": -5.6150494,
"LogP": 2.2693200000000004,
"Molecular Weight": 287.319,
"QED": 0.8062667974082559
} | C15H17N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', ... |
CCCCCNc1nc(Nc2ccc(C)cc2OC)nc(N2CCN(CCN(C)C)CC2)n1 | {
"ESOL (logS)": -12.852451400000003,
"LogP": 3.2179200000000012,
"Molecular Weight": 456.63900000000035,
"QED": 0.46787788295736915
} | C24H40N8O | ['[4*]CCCCC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1... |
COc1cc([N+](=O)[O-])ccc1C(=O)NC(=O)NC1CC2CCC(C1)N2C | {
"ESOL (logS)": -5.569633200000001,
"LogP": 1.668,
"Molecular Weight": 362.3860000000002,
"QED": 0.622010849328946
} | C17H22N4O5 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC2CCC(C1)N2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC2CCC(C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
O=C(c1cc(-c2ccco2)n[nH]1)N1CCC(Oc2cnccn2)CC1 | {
"ESOL (logS)": -5.792280000000001,
"LogP": 2.1433,
"Molecular Weight": 339.3550000000001,
"QED": 0.782018889770201
} | C17H17N5O3 | ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(CCC(=O)c1ccccc1)NCCc1nnc2ccccn12 | {
"ESOL (logS)": -7.9148746,
"LogP": 2.0511,
"Molecular Weight": 322.36800000000005,
"QED": 0.6755131137831173
} | C18H18N4O2 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1ccc(NC(=O)CSc2ccccc2)cc1N | {
"ESOL (logS)": -6.242765200000001,
"LogP": 3.308020000000001,
"Molecular Weight": 272.37300000000005,
"QED": 0.6629331702058828
} | C15H16N2OS | ['[16*]c1ccc(C)c(N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(N)c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.109939400000003,
"LogP": 3.4753000000000016,
"Molecular Weight": 395.24200000000025,
"QED": 0.8610857707461831
} | C18H16Cl2N2O4 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -27.010366400000006,
"LogP": 1.64810000000001,
"Molecular Weight": 977.1069999999997,
"QED": 0.034672287164197194
} | C47H60N8O13S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H](C[8*... | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ... |
Cc1nc(CN2CCCn3cnc(COCC4CC4)c3C2)cs1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.796975600000003,
"LogP": 3.6138200000000023,
"Molecular Weight": 446.4950000000001,
"QED": 0.7302807211126948
} | C19H25F3N4O3S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)CNC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1 | {
"ESOL (logS)": -6.246783400000001,
"LogP": 2.7135000000000007,
"Molecular Weight": 333.4320000000001,
"QED": 0.8898543359286625
} | C18H27N3O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
NC(=O)C1Cc2ccccc2N(C(=O)c2cc(-c3ccccc3)on2)C1 | {
"ESOL (logS)": -5.550698800000001,
"LogP": 2.646000000000001,
"Molecular Weight": 347.3740000000001,
"QED": 0.7885870515969026
} | C20H17N3O3 | ['[6*]C(N)=O', '[5*]N1CC([15*])Cc2ccccc21', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])Cc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CC([15*])Cc2ccccc21', ['6', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n(CCNC(=O)C2CC(=O)c3ccccc32)n1 | {
"ESOL (logS)": -5.5650138,
"LogP": 1.9863399999999998,
"Molecular Weight": 297.358,
"QED": 0.9383275505251436
} | C17H19N3O2 | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)c2ccccc21'] | [['[1*]C(=O)C1CC(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCn1nc(CC(C)C)cc1-c1nc(C2CCOC2)no1 | {
"ESOL (logS)": -6.617177400000001,
"LogP": 2.655400000000001,
"Molecular Weight": 290.367,
"QED": 0.8466111533508001
} | C15H22N4O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]CC(C)C', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']]] |
COCCN1CC(C(=O)NCC2(c3ccccc3)CCC2)CC1=O | {
"ESOL (logS)": -7.887875600000001,
"LogP": 1.7194000000000003,
"Molecular Weight": 330.4280000000002,
"QED": 0.8280489301112259
} | C19H26N2O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc... |
CC1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1 | {
"ESOL (logS)": -3.5430049999999995,
"LogP": 1.4352,
"Molecular Weight": 255.29499999999996,
"QED": 0.8017023506229464
} | C11H13NO4S | ['[10*]N1CC(C)OC1=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[10*]N1CC(C)OC1=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['10', '16']]] |
CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1.Cl | {
"ESOL (logS)": -7.690776600000003,
"LogP": 3.9324000000000043,
"Molecular Weight": 301.833,
"QED": 0.8904582462539977
} | C16H25ClFNO | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*][C@H]1CCc2c(F)ccc(O)c2C1', 'Cl'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2c(F)ccc(O)c2C1', ['5', '15']]] |
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