smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCNC(=O)C(C)NC(=O)c1ccc(CN2CCCC2=O)cc1 | {
"ESOL (logS)": -7.660484199999999,
"LogP": 1.4534999999999993,
"Molecular Weight": 331.4160000000001,
"QED": 0.7937052232201229
} | C18H25N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
COCCNC(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1C | {
"ESOL (logS)": -7.1195636,
"LogP": 1.9203,
"Molecular Weight": 337.38300000000004,
"QED": 0.6950566723731473
} | C18H19N5O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[14*]c1ncc([16*])cn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[14*]c1ncc([16*])cn1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1cc([16*])cn1C', '[14*]c1ncc([16*])cn1', ['16', '16']]] |
CCCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 | {
"ESOL (logS)": -5.267787200000001,
"LogP": 2.061599999999999,
"Molecular Weight": 382.41600000000017,
"QED": 0.8036942110513892
} | C21H22N2O5 | ['[1*]C(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CCC)c1ccccc12', '[3*]OC'] | [['[1*]C(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CCC)c1ccccc12', '[3*]OC', ['1', '3']]] |
CCc1nc2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2nc1CC | {
"ESOL (logS)": -8.065114800000003,
"LogP": 3.7256000000000027,
"Molecular Weight": 404.51400000000024,
"QED": 0.6486025228522457
} | C24H28N4O2 | ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']], ['[8*]CC', '[14*]c1nc2ccc([16... |
CN(C)c1nc(N)nc(COc2cccc3ccccc23)n1 | {
"ESOL (logS)": -5.587905200000001,
"LogP": 2.252,
"Molecular Weight": 295.34600000000006,
"QED": 0.795201018203624
} | C16H17N5O | ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1 | {
"ESOL (logS)": -6.026552000000001,
"LogP": 2.5840000000000005,
"Molecular Weight": 332.36,
"QED": 0.5401859182398465
} | C15H13FN4O2S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', ['11', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCN(CC)C(=O)N1CCC(C(=O)[n+]2ccccc2NC(C)C)CC1 | {
"ESOL (logS)": -7.0736866,
"LogP": 2.6083999999999996,
"Molecular Weight": 347.4830000000001,
"QED": 0.8331944267969987
} | C19H31N4O2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(=O)[n+]1ccccc1[14*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[6*]C(=O)[n+]1ccccc1[14*]', ['5', '14']], ['[6*]C(=O)[n+]1ccccc1[14*]', '[... |
CSc1ccc(CN(C)Cc2nc3c(F)cccc3[nH]2)cc1 | {
"ESOL (logS)": -7.786802400000002,
"LogP": 4.055900000000003,
"Molecular Weight": 315.417,
"QED": 0.7207161853105247
} | C17H18FN3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1c(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1 | {
"ESOL (logS)": -5.210066,
"LogP": 1.5981199999999995,
"Molecular Weight": 441.49200000000013,
"QED": 0.6596528254731155
} | C21H27N7O4 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1nn2cccc2c(=O)[nH]1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])C', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*... |
Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2 | {
"ESOL (logS)": -9.706579400000003,
"LogP": 3.787700000000002,
"Molecular Weight": 456.18200000000024,
"QED": 0.5538218592882304
} | C17H20Br2N4O | ['[14*]c1nc(O)c2c(n1)CCC2', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(O)c2c(n1)CCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1', ['8', '16']]] |
CN(C)C(=O)C(Cc1cccc(N)c1)c1ccccc1 | {
"ESOL (logS)": -5.956311000000001,
"LogP": 2.683300000000001,
"Molecular Weight": 268.36,
"QED": 0.8665611469292488
} | C17H20N2O | ['[5*]N(C)C', '[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
Cc1noc(C)c1CCCNC(=O)N(C)C1CCC1 | {
"ESOL (logS)": -6.444515600000001,
"LogP": 2.4179400000000006,
"Molecular Weight": 265.357,
"QED": 0.8317328321560366
} | C14H23N3O2 | ['[16*]c1c(C)noc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCC1', ['5', '15']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4ccoc4)nc3n2)C[C@@H](C)O1 | {
"ESOL (logS)": -5.706920600000002,
"LogP": 2.735000000000001,
"Molecular Weight": 395.46300000000014,
"QED": 0.670047198556018
} | C21H25N5O3 | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOCC1', '[16*]c1ccoc1'] | [['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccoc1', ['14', '16']]] |
Cc1cn2c(CN3CCN(C(=O)CCC(C)C)CC3)c(C)nc2s1 | {
"ESOL (logS)": -7.319414400000001,
"LogP": 3.093040000000001,
"Molecular Weight": 348.5160000000001,
"QED": 0.8336133184149823
} | C18H28N4OS | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']]] |
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCNC(=O)c3cncnc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | {
"ESOL (logS)": -14.226702800000002,
"LogP": 3.1320000000000023,
"Molecular Weight": 750.8940000000003,
"QED": 0.11820435570191307
} | C39H54N6O9 | ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncnc1', '[3*]OC', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', ['3', '15']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]... |
CN(CCCOc1ccc(F)cc1)C(=O)NCc1ccnn1C | {
"ESOL (logS)": -8.0431926,
"LogP": 2.1696999999999997,
"Molecular Weight": 320.368,
"QED": 0.7955195363678582
} | C16H21FN4O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
CC(NCC(=O)NC(C)(C#N)C1CC1)c1c(F)cccc1Cl | {
"ESOL (logS)": -7.808607200000001,
"LogP": 2.938180000000002,
"Molecular Weight": 323.799,
"QED": 0.845635913002115
} | C16H19ClFN3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C#N', '[15*]C1CC1', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C#N', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCNC(=N)N)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | {
"ESOL (logS)": -44.162103900000034,
"LogP": -3.9675499999999406,
"Molecular Weight": 1607.0420000000001,
"QED": 0.017064497379755662
} | C73H131N29O12 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C'... |
CC(=O)N(C)C1CCC2(CC1)CNC(=O)c1ccccc1O2 | {
"ESOL (logS)": -3.4308737999999996,
"LogP": 1.9684999999999995,
"Molecular Weight": 302.374,
"QED": 0.8626049794952761
} | C17H22N2O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[15*]C1CCC2(CC1)CNC(=O)c1ccccc1O2'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC2(CC1)CNC(=O)c1ccccc1O2', ['5', '15']]] |
O=[N+]([O-])/N=C1\NCCN1C[C@@H]1C[C@@H]2O[C@@H]2C1 | {
"ESOL (logS)": -2.9571841999999995,
"LogP": -0.3833,
"Molecular Weight": 226.23599999999996,
"QED": 0.4025656791792654
} | C9H14N4O3 | ['[5*]N1CCN/C1=N\\[N+](=O)[O-]', '[4*]C[8*]', '[15*][C@@H]1C[C@@H]2O[C@@H]2C1'] | [['[4*]C[8*]', '[5*]N1CCN/C1=N\\[N+](=O)[O-]', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H]2O[C@@H]2C1', ['8', '15']]] |
COc1cccc(C(O)CN2CCN(C(C)=O)CC2)c1 | {
"ESOL (logS)": -4.758183399999999,
"LogP": 0.8926999999999996,
"Molecular Weight": 278.352,
"QED": 0.8886093080023614
} | C15H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nsnc34)CC2)C1 | {
"ESOL (logS)": -10.186790400000001,
"LogP": 4.685600000000004,
"Molecular Weight": 561.752,
"QED": 0.43266735332370043
} | C31H39N5O3S | ['[4*]CC(C)C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CC([15*])C2CCCCC2C1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N1CC([15*])C2CCCCC2C1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2nsnc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2CCCCC2C1', ['6', '15']], ['[4*]CC(C)C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CO[C@@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O | {
"ESOL (logS)": -11.989034200000006,
"LogP": 5.099020000000004,
"Molecular Weight": 571.7180000000005,
"QED": 0.4000312597922219
} | C34H41N3O5 | ['[3*]OC', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[14*]c1cccc([14*])n1', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc2C1', '[15*]C1CCOCC1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N1CCc2cc([16*])ccc2C1', '[15*]C1CCOCC1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CC[... |
COc1ccc(OCCCNS(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.9362064,
"LogP": 1.0132999999999996,
"Molecular Weight": 259.327,
"QED": 0.7423152623400916
} | C11H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.764834600000002,
"LogP": 3.259800000000002,
"Molecular Weight": 403.4130000000001,
"QED": 0.6421663518899409
} | C23H18FN3O3 | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']]] |
CC(=O)Nc1cccc(COC(=O)C2CCOc3ccccc32)c1 | {
"ESOL (logS)": -6.537591800000001,
"LogP": 3.254500000000002,
"Molecular Weight": 325.364,
"QED": 0.8764876851144072
} | C19H19NO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C1CCOc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)Cc1cc(Cn2cnc3sc4c(c3c2=O)CCNC4)no1 | {
"ESOL (logS)": -5.880783000000001,
"LogP": 2.3385000000000007,
"Molecular Weight": 344.44000000000017,
"QED": 0.786333861307103
} | C17H20N4O2S | ['[8*]CC(C)C', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3'] | [['[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3', ['8', '9']], ['[8*]CC(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CC(C)(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1 | {
"ESOL (logS)": -11.894370000000002,
"LogP": 4.706500000000003,
"Molecular Weight": 617.6250000000002,
"QED": 0.24530007701358394
} | C29H27F4N5O4S | ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8*]', '... |
CC(=O)c1sc2ccccc2c1C | {
"ESOL (logS)": -3.7774170000000007,
"LogP": 3.412320000000002,
"Molecular Weight": 190.26699999999997,
"QED": 0.629652097803836
} | C11H10OS | ['[6*]C(C)=O', '[14*]c1sc2ccccc2c1C'] | [['[6*]C(C)=O', '[14*]c1sc2ccccc2c1C', ['6', '14']]] |
COc1ccccc1NC(=O)CCn1nc(-c2ccccc2OC)c2c(C)cc(C)nc21 | {
"ESOL (logS)": -10.226667800000003,
"LogP": 4.761140000000004,
"Molecular Weight": 430.5080000000002,
"QED": 0.45730686374192714
} | C25H26N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc([14*])c2c(C)cc(C)nc21', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])c2c(C)cc(C)nc21', ['8', '9']], ['[9*]n1nc([14*])c2c(C)cc(C)nc21', '[16*]c1ccccc1[16*]', ['14'... |
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)O)cc2)c1 | {
"ESOL (logS)": -13.044978200000003,
"LogP": 4.000400000000003,
"Molecular Weight": 495.6010000000002,
"QED": 0.3200461593172703
} | C26H29N3O5S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1... |
O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 | {
"ESOL (logS)": -9.470584400000002,
"LogP": 3.769700000000002,
"Molecular Weight": 528.6570000000002,
"QED": 0.5083874180063275
} | C30H36N6O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C[C@H]([15*])CC[C@@H]([15*])C1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[9*]n1nc([14*])[nH]c1=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[10*]N1C[C@H]([15*])CC[C@@H]([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1C[C@H]([15*])CC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc([14*])[nH]c1=O', '[5*]N1CC... |
O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.016496800000001,
"LogP": 3.560100000000002,
"Molecular Weight": 382.19900000000007,
"QED": 0.8190494752992087
} | C17H13Cl2NO5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[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']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
O=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O | {
"ESOL (logS)": -7.396731200000003,
"LogP": 5.073400000000003,
"Molecular Weight": 398.4660000000003,
"QED": 0.6465390294008367
} | C24H22N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc2c1C1CCCCN1C2=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2c1C1CCCCN1C2=O', ['5', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21 | {
"ESOL (logS)": -6.228294000000002,
"LogP": 3.144400000000002,
"Molecular Weight": 297.31,
"QED": 0.8782424614025093
} | C17H15NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]NC1OC(=O)c2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC1OC(=O)c2ccccc21', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC1CN(C(=O)Cc2cccc3cccnc23)c2ccccc21 | {
"ESOL (logS)": -5.5371254000000025,
"LogP": 3.9276000000000026,
"Molecular Weight": 302.377,
"QED": 0.7184219793809904
} | C20H18N2O | ['[5*]N1CC(C)c2ccccc21', '[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)c2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CNC(=O)CN1CCN(C(=O)Cc2cccc3ccccc23)CC1 | {
"ESOL (logS)": -5.355229400000001,
"LogP": 1.2725000000000004,
"Molecular Weight": 325.4120000000001,
"QED": 0.9210549678185017
} | C19H23N3O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12 | {
"ESOL (logS)": -8.881052600000004,
"LogP": 5.148420000000005,
"Molecular Weight": 391.54000000000013,
"QED": 0.47126264450258076
} | C23H25N3OS | ['[14*]c1nc2scc(C)c2n2cccc12', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2scc(C)c2n2cccc12', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)C[NH+]1CCCN(CC2CCCCC2)CC1 | {
"ESOL (logS)": -4.139314000000001,
"LogP": -0.09669999999999845,
"Molecular Weight": 268.42499999999995,
"QED": 0.7472164270712818
} | C15H30N3O+ | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCC[NH+]([5*])CC1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCn1c2ccccc2c2cc(C(=O)OC)nc(C)c21 | {
"ESOL (logS)": -4.8013438000000015,
"LogP": 3.304420000000002,
"Molecular Weight": 268.316,
"QED": 0.6697088555197945
} | C16H16N2O2 | ['[8*]CC', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', ['6', '14']], ['[8*]CC', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', ['8', '9']]] |
Cc1nnc(SCC(=O)NC(C)c2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -7.362479000000002,
"LogP": 3.469420000000002,
"Molecular Weight": 327.8620000000001,
"QED": 0.8542938184936696
} | C13H14ClN3OS2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CCN(CC)c1ccc2nc3c(cc(N)c4nc(C)ccc43)[s+]c2c1.[Cl-] | {
"ESOL (logS)": -5.3889638,
"LogP": 2.0196199999999997,
"Molecular Weight": 384.93600000000004,
"QED": 0.2539686405155793
} | C20H21ClN4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2nc3c(cc(N)c4nc(C)ccc43)[s+]c2c1', '[Cl-]'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2nc3c(cc(N)c4nc(C)ccc43)[s+]c2c1', ['5', '16']]] |
CCOC(=O)C1CCN(S(=O)(=O)[C@@H]2CON(C)[C@@H]2c2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -7.7600564000000025,
"LogP": 2.8850000000000025,
"Molecular Weight": 451.3720000000002,
"QED": 0.6413371322849011
} | C18H24Cl2N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)[C@@H]1CON(C)[C@@H]1[13*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)[C@@H]1CON(C)[C@@H]1[13*]', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[12*]S(=O)(=O)[C@@H]1CON(C)[C@@H]1[13*]', '[16*]c1ccc(Cl)cc1Cl', ['13', '16']]] |
CCOc1cccnc1C(=O)Nc1cc(OC)ccn1 | {
"ESOL (logS)": -6.1842164,
"LogP": 2.1361999999999997,
"Molecular Weight": 273.292,
"QED": 0.9030426165837121
} | C14H15N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']]] |
Cc1nc(C)n(CC(=O)Nc2ccc(-c3cccc(F)c3)cc2)n1 | {
"ESOL (logS)": -6.5850620000000015,
"LogP": 3.3397400000000017,
"Molecular Weight": 324.35900000000004,
"QED": 0.8005267254534303
} | C18H17FN4O | ['[9*]n1nc(C)nc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1', ['16', '16']]] |
COc1ccc(-c2noc(=O)n2CC(=O)N(C)C(C)C)cc1OC | {
"ESOL (logS)": -6.771230999999999,
"LogP": 1.3872999999999998,
"Molecular Weight": 335.36000000000007,
"QED": 0.7926601803412849
} | C16H21N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c([14*])noc1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccc([16*])c([16*])c1', ['14... |
NC(=O)c1cnc(NCc2cccc3cccnc23)c(Cl)c1 | {
"ESOL (logS)": -6.229458000000001,
"LogP": 2.994200000000001,
"Molecular Weight": 312.76,
"QED": 0.7757073990750771
} | C16H13ClN4O | ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
C#CCN1CCN(C(=O)NCc2cccc(OCC(N)=O)c2)CC1 | {
"ESOL (logS)": -5.939398600000001,
"LogP": 0.011100000000000776,
"Molecular Weight": 330.38800000000015,
"QED": 0.7194884154931872
} | C17H22N4O3 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['... |
CC(C)(C)c1ccc(C(=O)NC2CCC(O)CC2)cc1 | {
"ESOL (logS)": -4.6643924000000005,
"LogP": 3.017400000000001,
"Molecular Weight": 275.39199999999994,
"QED": 0.8713625871971874
} | C17H25NO2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccc3)c2n1 | {
"ESOL (logS)": -11.475529000000005,
"LogP": 5.1163400000000046,
"Molecular Weight": 444.55400000000026,
"QED": 0.37919385071335604
} | C27H29FN4O | ['[14*]c1nn2c(C)cc(C)nc2c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]CCCF', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CCCF', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nn2c(C)cc(C)nc2c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nn2c(C)cc(C)nc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '... |
COC(CNC(=O)Nc1cn[nH]c1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.591949400000001,
"LogP": 2.5723000000000003,
"Molecular Weight": 294.7420000000001,
"QED": 0.792771503294549
} | C13H15ClN4O2 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1noc(COC(=O)CCSc2ccccn2)n1 | {
"ESOL (logS)": -6.808920799999999,
"LogP": 1.9986199999999998,
"Molecular Weight": 279.32099999999997,
"QED": 0.590730158899518
} | C12H13N3O3S | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COc1cc(OC)cc(N(CCCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -11.056136600000002,
"LogP": 3.480900000000002,
"Molecular Weight": 487.6080000000002,
"QED": 0.3844410047914982
} | C27H33N7O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCNCC1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1',... |
c1ccc(CCN2C3CCC2CC3)cc1 | {
"ESOL (logS)": -5.0413576,
"LogP": 2.855900000000001,
"Molecular Weight": 201.313,
"QED": 0.7265744792262444
} | C14H19N | ['[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1C2CCC1CC2'] | [['[4*]CC[8*]', '[5*]N1C2CCC1CC2', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NC(=O)C(=O)c2cn(Cc3nccn3C)c3ccccc23)no1 | {
"ESOL (logS)": -6.865717000000002,
"LogP": 2.5409200000000007,
"Molecular Weight": 363.37700000000007,
"QED": 0.43424316616983083
} | C19H17N5O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[14*]c1nccn1C'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccn1C', ['8', '14']]] |
O=C1O/C(=C\c2ccc(F)cc2)C(Cl)=C1Cl | {
"ESOL (logS)": -4.204128600000001,
"LogP": 3.412600000000001,
"Molecular Weight": 259.063,
"QED": 0.7221333572549702
} | C11H5Cl2FO2 | ['[7*]=C1OC(=O)C(Cl)=C1Cl', '[7*]=Cc1ccc(F)cc1'] | [['[7*]=C1OC(=O)C(Cl)=C1Cl', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
Cc1cc(C)n(C2CN(CCC(=O)NCCc3ccccc3)C2)n1 | {
"ESOL (logS)": -8.040506,
"LogP": 2.1056399999999997,
"Molecular Weight": 326.444,
"QED": 0.8476616935938914
} | C19H26N4O | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']]] |
O=C(NCC(O)COc1ccc(F)cc1)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -7.899864200000001,
"LogP": 3.0405000000000006,
"Molecular Weight": 338.7660000000001,
"QED": 0.7578539052895161
} | C16H16ClFN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC | {
"ESOL (logS)": -14.162043200000005,
"LogP": 5.941800000000006,
"Molecular Weight": 446.56600000000014,
"QED": 0.28961838936992945
} | C28H31FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[9*]n1cc([16*])c2ccccc21', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]CCCC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '16']], ['[9... |
C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2 | {
"ESOL (logS)": -7.7880084000000025,
"LogP": 3.405000000000002,
"Molecular Weight": 424.3320000000002,
"QED": 0.6846848449509872
} | C19H23Cl2N5O2 | ['[4*][C@@H](C)CO', '[5*]N[5*]', '[5*]N1CCc2cnc([14*])nc2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N1CCc2cnc([14*])nc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CO', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cnc([14*])nc2C1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CC(=O)c1c[nH]c(C(=O)N(CC2CCCCC2)C2CC2)c1 | {
"ESOL (logS)": -7.273410200000001,
"LogP": 3.4022000000000023,
"Molecular Weight": 288.39099999999996,
"QED": 0.8442020274092319
} | C17H24N2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Nc1c(-c2nc(-c3ccc(F)cc3)no2)nnn1-c1ccccc1F | {
"ESOL (logS)": -5.4339776,
"LogP": 2.8447000000000005,
"Molecular Weight": 340.29300000000006,
"QED": 0.6159886332282593
} | C16H10F2N6O | ['[9*]n1nnc([14*])c1N', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1F'] | [['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1F', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O | {
"ESOL (logS)": -4.5995664000000005,
"LogP": 1.8485999999999998,
"Molecular Weight": 296.28200000000004,
"QED": 0.7691445968859651
} | C16H12N2O4 | ['[6*]C(=O)O', '[9*]n1ccc2c(O)c([14*])ncc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1ccc2c(O)c([14*])ncc2c1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccc2c(O)c([14*])ncc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)Cc1ccc(NC(=O)c2cnn(C)c2)cc1 | {
"ESOL (logS)": -4.697676599999999,
"LogP": 0.960899999999999,
"Molecular Weight": 272.308,
"QED": 0.8701118999948549
} | C14H16N4O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3)c2)c2cc(F)ccc2n1CC(=O)O | {
"ESOL (logS)": -9.160463800000002,
"LogP": 4.113320000000003,
"Molecular Weight": 422.43100000000015,
"QED": 0.5086274431693961
} | C24H20F2N2O3 | ['[9*]n1c(C)c([16*])c2cc(F)ccc21', '[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[8*]CC(=O)O'] | [['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2cc(F)ccc21', ['8', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
c1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1 | {
"ESOL (logS)": -5.706834400000002,
"LogP": 3.2508000000000017,
"Molecular Weight": 332.39200000000005,
"QED": 0.5087158031677709
} | C17H12N6S | ['[16*]c1ccccc1', '[14*]c1nn2c([14*])nnc2s1', '[8*]C[8*]', '[9*]n1cnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cc1ccccc1F)N1CCCC(CO)(CC2CC2)C1 | {
"ESOL (logS)": -6.980158600000001,
"LogP": 2.769400000000001,
"Molecular Weight": 305.39300000000003,
"QED": 0.9085085279450145
} | C18H24FNO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccccc1OCCNC(=O)c1ccc(F)nc1 | {
"ESOL (logS)": -6.449518600000001,
"LogP": 2.3379200000000004,
"Molecular Weight": 274.29499999999996,
"QED": 0.6722656182030685
} | C15H15FN2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']]] |
Nc1nonc1-c1nc2ccccc2n1Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.366132800000001,
"LogP": 4.023600000000001,
"Molecular Weight": 360.20400000000006,
"QED": 0.5965959347927979
} | C16H11Cl2N5O | ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', ['14', '14']]] |
CC(C)(C)OC(=O)N1CC(F)(c2ccccc2F)C1 | {
"ESOL (logS)": -4.159560200000001,
"LogP": 3.241200000000002,
"Molecular Weight": 269.291,
"QED": 0.7829455969109438
} | C14H17F2NO2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC([15*])(F)C1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])(F)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CC([15*])(F)C1', '[16*]c1ccccc1F', ['15', '16']]] |
COc1ccc(/C=C2\CCC(C)(CN(C)C)C2=O)cc1OC.Cl | {
"ESOL (logS)": -7.550224600000001,
"LogP": 3.439800000000002,
"Molecular Weight": 339.863,
"QED": 0.7702443241196908
} | C18H26ClNO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', '[4*]C[8*]', '[5*]N(C)C', '[3*]OC', 'Cl'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', ['7', '7']], ['[4*]C[8*]', '[7*]=C1CCC([15*])(C)C1=O', ['8', '15']]] |
O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1 | {
"ESOL (logS)": -6.805536000000001,
"LogP": 2.610400000000001,
"Molecular Weight": 325.32,
"QED": 0.6755333622109743
} | C18H15NO5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[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']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
CO[C@H]1[C@@H](N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | {
"ESOL (logS)": -10.515602600000005,
"LogP": 5.7232000000000065,
"Molecular Weight": 660.6430000000001,
"QED": 0.1811559606681533
} | C35H28N6O8 | ['[3*]OC', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', ['3', '15']], ['[5*]N([5*])C', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc... |
C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1 | {
"ESOL (logS)": -7.7084763999999995,
"LogP": 1.8967999999999996,
"Molecular Weight": 315.402,
"QED": 0.6238621740973583
} | C15H17N5OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
C[C@H]1CC=C(C(=O)O)[C@](C)(c2cc(Cl)cc(Cl)c2)C1 | {
"ESOL (logS)": -5.998981400000002,
"LogP": 4.692000000000003,
"Molecular Weight": 299.197,
"QED": 0.8596668156398847
} | C15H16Cl2O2 | ['[15*][C@]1(C)C[C@@H](C)CC=C1C(=O)O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[15*][C@]1(C)C[C@@H](C)CC=C1C(=O)O', '[16*]c1cc(Cl)cc(Cl)c1', ['15', '16']]] |
C=C1CCC[C@@]23N(C(=O)OC)CC[C@@]12c1c(C)cc(C)cc1N3C | {
"ESOL (logS)": -4.122638200000002,
"LogP": 3.8995400000000036,
"Molecular Weight": 326.44000000000005,
"QED": 0.6779550915010587
} | C20H26N2O2 | ['[5*]N1CC[C@@]23C(=C)CCC[C@@]12N(C)c1cc(C)cc(C)c13', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC[C@@]23C(=C)CCC[C@@]12N(C)c1cc(C)cc(C)c13', ['1', '5']]] |
CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O | {
"ESOL (logS)": -17.496468200000006,
"LogP": 6.762000000000009,
"Molecular Weight": 670.7110000000001,
"QED": 0.04704048388297364
} | C38H38O11 | ['[6*]C(=O)CC(C)C', '[16*]c1c(O)c([16*])c(O)c(C=O)c1O', '[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1c(O)c([16*])c(O)c(C=O)c1O', '[6*]C(=O)CC(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC(C)C', '[16*]c1c(O)c([16*])c(O)c(C=O)c1O', ['6', '16']], ['[6*]C(=O)CC(C)C', '[16*]c1c(O)c([16*])c(O)c(C=O)c1O', ['6', '16']], ['[8*]C([8*])[8*]', '[16*]c1c(O)c([16*])c(O)c(C=O)c1O', ['8', '16']], ['[8*]C([8*])[8*]... |
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1 | {
"ESOL (logS)": -7.979152800000004,
"LogP": 3.924000000000003,
"Molecular Weight": 489.8440000000004,
"QED": 0.5999310956292508
} | C19H22ClF6N3O3 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
CCN1CCc2cc(Cl)cc(C(c3ccc(F)cc3)n3ccnc3)c21 | {
"ESOL (logS)": -7.766523800000002,
"LogP": 4.695700000000003,
"Molecular Weight": 355.84400000000005,
"QED": 0.6762663470224805
} | C20H19ClFN3 | ['[4*]CC', '[5*]N1CCc2cc(Cl)cc([16*])c21', '[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[9*]n1ccnc1'] | [['[4*]CC', '[5*]N1CCc2cc(Cl)cc([16*])c21', ['4', '5']], ['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])[8*]', '[5*]N1CCc2cc(Cl)cc([16*])c21', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCc1ccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)cc1 | {
"ESOL (logS)": -4.8601142,
"LogP": 1.9726000000000001,
"Molecular Weight": 336.351,
"QED": 0.6344517764898197
} | C18H16N4O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NNC([6*])=O', '[14*]c1nnc(O)c2ccccc12'] | [['[6*]C(=O)NNC([6*])=O', '[14*]c1nnc(O)c2ccccc12', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)NCCC(=O)NCc1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -5.9439496,
"LogP": 0.5469000000000008,
"Molecular Weight": 287.32300000000004,
"QED": 0.7225034248717292
} | C14H17N5O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc3ccccc23)cc1 | {
"ESOL (logS)": -8.048395000000003,
"LogP": 3.640200000000002,
"Molecular Weight": 410.49500000000006,
"QED": 0.6968081446979375
} | C22H22N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
COc1ccc(C)cc1NC(=O)CCC1C(=O)n2ncnc2N=C1C | {
"ESOL (logS)": -6.6256448,
"LogP": 2.3764200000000004,
"Molecular Weight": 341.37100000000004,
"QED": 0.9000364020057275
} | C17H19N5O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1C(=O)n2ncnc2N=C1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1C(=O)n2ncnc2N=C1C', ['8', '15']]] |
CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1 | {
"ESOL (logS)": -13.375720400000002,
"LogP": 3.495000000000002,
"Molecular Weight": 491.59200000000027,
"QED": 0.3356850968916504
} | C27H33N5O4 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]'... |
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCNC(c4ccccc4)C3)c2)cc1 | {
"ESOL (logS)": -10.619515800000004,
"LogP": 4.651240000000004,
"Molecular Weight": 515.6830000000002,
"QED": 0.3746007076035027
} | C29H33N5O2S | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCNC([13*])C1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCNC([13*])C1', '[16*]c1ccccc1', ['13', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc([1... |
CNc1nc(N2CCC(C(=O)[O-])(n3cccn3)CC2)ncc1F | {
"ESOL (logS)": -3.9334689999999997,
"LogP": -0.4005000000000001,
"Molecular Weight": 319.32000000000005,
"QED": 0.8182969702708428
} | C14H16FN6O2- | ['[5*]NC', '[14*]c1ncc(F)c([14*])n1', '[5*]N1CCC([15*])([15*])CC1', '[6*]C(=O)[O-]', '[9*]n1cccn1'] | [['[5*]NC', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])([15*])CC1', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[6*]C(=O)[O-]', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[9*]n1cccn1', '[5*]N1CCC([15*])([15*])CC1', ['9', '15']]] |
CCOc1ccc(-c2cc3n(C)c(CN)cc(=O)n3n2)cc1 | {
"ESOL (logS)": -5.1689072,
"LogP": 1.5573999999999997,
"Molecular Weight": 298.34599999999995,
"QED": 0.7928982151152703
} | C16H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2n(C)c([14*])cc(=O)n2n1', '[8*]CN'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CN', '[14*]c1cc2n(C)c([14*])cc(=O)n2n1', ['8', '14']], ['[14*]c1cc2n(C)c([14*])cc(=O)n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(NCC2Cc3ccccc3CN2C)ncn1 | {
"ESOL (logS)": -5.3979446,
"LogP": 1.9538,
"Molecular Weight": 284.363,
"QED": 0.9297707398409784
} | C16H20N4O | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2CN1C'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2CN1C', ['8', '13']]] |
COc1ccc(CCCC2CCCCC2)cc1CCN | {
"ESOL (logS)": -9.1123252,
"LogP": 4.099400000000002,
"Molecular Weight": 275.436,
"QED": 0.8128279767200928
} | C18H29NO | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CCC[8*]', '[15*]C1CCCCC1', '[8*]CCN'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CCN', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COCc1cc(NC(=O)N[C@H]2C[C@H]2C)ncn1 | {
"ESOL (logS)": -4.595232,
"LogP": 1.1529,
"Molecular Weight": 236.275,
"QED": 0.8219074942855346
} | C11H16N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@H]1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]1C', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']]] |
Cc1cc(C)n(CC#CI)n1 | {
"ESOL (logS)": -3.2548627999999997,
"LogP": 1.89584,
"Molecular Weight": 260.078,
"QED": 0.5566555704915974
} | C8H9IN2 | ['[9*]n1nc(C)cc1C', '[8*]CC#CI'] | [['[8*]CC#CI', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCC(N)COCC1CC1 | {
"ESOL (logS)": -4.954715,
"LogP": 1.1502999999999999,
"Molecular Weight": 143.22999999999996,
"QED": 0.6262737217525307
} | C8H17NO | ['[4*]CC(N)CC', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC(N)CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCc1nnc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)s1 | {
"ESOL (logS)": -5.158071400000001,
"LogP": 2.4385000000000003,
"Molecular Weight": 326.422,
"QED": 0.9219681319998502
} | C14H22N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]CC', '[14*]c1nnc([14*])s1', ... |
Cc1cc(C)n(CCOC(=O)c2ccc(N3CCCC3=O)cc2)n1 | {
"ESOL (logS)": -6.804537000000001,
"LogP": 2.48374,
"Molecular Weight": 327.38400000000007,
"QED": 0.7915473708428182
} | C18H21N3O3 | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)on1 | {
"ESOL (logS)": -7.604219000000002,
"LogP": 3.233500000000002,
"Molecular Weight": 401.47000000000014,
"QED": 0.7052371052906662
} | C23H23N5O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccc(C#N)cc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)COn1c(SC(C)C(N)=O)nc2ccccc2c1=O | {
"ESOL (logS)": -6.7223024,
"LogP": 1.4469999999999996,
"Molecular Weight": 321.40200000000004,
"QED": 0.6425049761052128
} | C15H19N3O3S | ['[4*]CC(C)C', '[3*]On1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C(C)C(N)=O'] | [['[3*]On1c([14*])nc2ccccc2c1=O', '[4*]CC(C)C', ['3', '4']], ['[4*]C(C)C(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[3*]On1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CC1CCCC(NC(=O)CNC(=O)NCc2ccco2)C1 | {
"ESOL (logS)": -6.0803064000000004,
"LogP": 1.7736999999999996,
"Molecular Weight": 293.3670000000001,
"QED": 0.773426213202362
} | C15H23N3O3 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1S(N)(=O)=O | {
"ESOL (logS)": -6.1608670000000005,
"LogP": 2.8279999999999994,
"Molecular Weight": 448.5850000000002,
"QED": 0.6911657710633236
} | C23H32N2O5S | ['[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCN1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C', ['3', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCN1S(N)(=O)=O', ['6', '13']]] |
[H]N=c1n(CC=C)c2ccccc2n1CCN1CCOCC1 | {
"ESOL (logS)": -5.8270459,
"LogP": 1.44047,
"Molecular Weight": 286.379,
"QED": 0.8455096696176759
} | C16H22N4O | ['[9*]n1c(=N)n([9*])c2ccccc21', '[8*]CC=C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC=C', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']]] |
CCOC(=O)c1cc(NC(=O)Nc2ccccc2F)n(CC(O)c2ccccc2)n1 | {
"ESOL (logS)": -9.2362052,
"LogP": 3.576500000000001,
"Molecular Weight": 412.4210000000001,
"QED": 0.5146378024452939
} | C21H21FN4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[8*]CC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6'... |
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