smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1OCCN(C(=O)NC(c2ccncc2)c2ccc(F)cc2)C1C | {
"ESOL (logS)": -5.896299400000002,
"LogP": 3.1289000000000016,
"Molecular Weight": 343.4020000000001,
"QED": 0.9314985302387222
} | C19H22FN3O2 | ['[5*]N1CCOC(C)C1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccncc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)C1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CS(=O)(=O)N(C(=O)C1CCC1)c1cccc(O)c1 | {
"ESOL (logS)": -4.3352834,
"LogP": 1.4848999999999997,
"Molecular Weight": 269.322,
"QED": 0.9016403131497288
} | C12H15NO4S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
CC(C)(C)OC(=O)CC1CN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -4.3670264,
"LogP": 2.5851000000000006,
"Molecular Weight": 271.35699999999997,
"QED": 0.72432349330832
} | C14H25NO4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[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']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[5*]N1CC([15*])C1', ['8', '15']]] |
OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -12.604868200000006,
"LogP": 7.542500000000007,
"Molecular Weight": 488.8860000000001,
"QED": 0.3710810490085953
} | C27H28Cl3NO | ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', '[4*]CCCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCCC([8*])[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CCCCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C | {
"ESOL (logS)": -9.667120400000002,
"LogP": 2.5890200000000005,
"Molecular Weight": 441.6190000000003,
"QED": 0.47627330186977745
} | C20H31N3O4S2 | ['[4*]C(C)CCCCC', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[4*]C(C)CCCCC', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']]] |
O=C(N[C@@H]1CCCNC1=O)c1csc(C#CCCO)c1 | {
"ESOL (logS)": -3.7195840000000002,
"LogP": 0.4904000000000002,
"Molecular Weight": 292.36,
"QED": 0.7095470063892669
} | C14H16N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCNC1=O', '[16*]c1csc(C#CCCO)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csc(C#CCCO)c1', ['6', '16']]] |
CCCS(=O)(=O)NC1CCN(C(=O)c2csnc2C)CC1 | {
"ESOL (logS)": -6.0719482000000005,
"LogP": 1.3855199999999996,
"Molecular Weight": 331.4630000000001,
"QED": 0.8839917729732758
} | C13H21N3O3S2 | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1csnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csnc1C', ['6', '16']]] |
CC(C)(Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O | {
"ESOL (logS)": -8.367211200000002,
"LogP": 4.530400000000004,
"Molecular Weight": 360.81600000000003,
"QED": 0.7268367975471057
} | C19H18ClFN2O2 | ['[8*]CC(C)(C)C(=O)O', '[9*]n1c([14*])nc2cc(F)ccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '9']], ['[8*]CC(C)(C)C(=O)O', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | {
"ESOL (logS)": -10.112433,
"LogP": 2.251179999999999,
"Molecular Weight": 579.7080000000002,
"QED": 0.3103466537264846
} | C27H29N7O4S2 | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[4*]C[8*]', '[14*]c1cncn1C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cncn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)... |
Cn1c(-c2ccccc2Cl)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2 | {
"ESOL (logS)": -8.977418800000004,
"LogP": 5.868200000000004,
"Molecular Weight": 463.94400000000024,
"QED": 0.3783544082624854
} | C25H23ClFN5O | ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1Cl', '[15*]C12CCC([15*])(CC1)CC2', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[14*]c1nnc([14*])n1C', '[15*]C12CCC([15*])(CC1)CC2', ['14', '15']], ['[14*]c1noc([14*])n1', '[15*]C12CCC([15*])(CC1)CC2', ['14', '15']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1Cl', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccccc1OCCN(C)C(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -7.068145800000002,
"LogP": 3.0177000000000014,
"Molecular Weight": 294.354,
"QED": 0.8514445515571135
} | C18H18N2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
CN1C(=O)CCc2cc(C(=O)Cn3nc4ccccn4c3=O)ccc21 | {
"ESOL (logS)": -4.5607532,
"LogP": 1.2878999999999998,
"Molecular Weight": 336.35100000000006,
"QED": 0.6754314444241448
} | C18H16N4O3 | ['[16*]c1ccc2c(c1)CCC(=O)N2C', '[6*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
COc1ccccc1CC(=O)NCC(c1ccc(C(C)(C)C)cc1)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -11.726553400000006,
"LogP": 5.214900000000005,
"Molecular Weight": 485.6720000000003,
"QED": 0.47549519015124053
} | C31H39N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]CC([4*])[... |
Cc1ccc(SC2CCN(C(=O)Nc3nnc(C)s3)CC2)cc1 | {
"ESOL (logS)": -6.309111600000001,
"LogP": 3.9435400000000023,
"Molecular Weight": 348.4970000000001,
"QED": 0.9124953846119109
} | C16H20N4OS2 | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc(C)s1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[11*]S[11*]', '[5*]N1CCC([15*])CC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COc1ccccc1CC(=O)NC(Cc1ncc[nH]1)c1ccccc1 | {
"ESOL (logS)": -8.6979534,
"LogP": 3.061000000000001,
"Molecular Weight": 335.40700000000004,
"QED": 0.6972119778984653
} | C20H21N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[14*]c1ncc[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCCCC(=O)c1c(O)cccc1O | {
"ESOL (logS)": -12.739879800000004,
"LogP": 5.201400000000006,
"Molecular Weight": 292.419,
"QED": 0.4350287939890608
} | C18H28O3 | ['[6*]C(=O)CCCCCCCCCCC', '[16*]c1c(O)cccc1O'] | [['[6*]C(=O)CCCCCCCCCCC', '[16*]c1c(O)cccc1O', ['6', '16']]] |
COc1ccccc1N1CCN(CCOc2ccc3nc[nH]c3c2)CC1 | {
"ESOL (logS)": -7.815790600000001,
"LogP": 2.772500000000001,
"Molecular Weight": 352.43800000000005,
"QED": 0.7392761283071051
} | C20H24N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2nc[nH]c2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2nc[nH]c2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1nnc(N2CCOC(c3ccccc3Cl)C2)c(C#N)c1C | {
"ESOL (logS)": -5.042323200000002,
"LogP": 3.1964200000000016,
"Molecular Weight": 328.80300000000017,
"QED": 0.8468094837556348
} | C17H17ClN4O | ['[14*]c1nnc(C)c(C)c1C#N', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl'] | [['[5*]N1CCOC([13*])C1', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl', ['13', '16']]] |
C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O | {
"ESOL (logS)": -10.223567000000003,
"LogP": 3.987300000000003,
"Molecular Weight": 508.64000000000027,
"QED": 0.5200875219990351
} | C28H32N2O5S | ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', '[5*]N1C[C@@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CC[C@@H](O)C1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@@H]([8*])C', '[5*]N1C[C@@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', ['4', '5']], ['[5*]N1CC[C@@H](O)C1', '[5*]N1C[C@@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', ['5', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', ['8', '1... |
CN(C)c1ccc(C(=O)NCCCn2nc3ccccn3c2=O)cn1 | {
"ESOL (logS)": -6.351972399999999,
"LogP": 0.7770999999999997,
"Molecular Weight": 340.387,
"QED": 0.6704080420566665
} | C17H20N6O2 | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1.[Na+] | {
"ESOL (logS)": -4.877890200000001,
"LogP": -0.7649599999999996,
"Molecular Weight": 389.3250000000001,
"QED": 0.3970952788988329
} | C13H12N5NaO6S | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OS(=O)(=O)[N-][5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[Na+]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[3*]OS(=O)(=O)[N-][5*]', ['1', '5']], ['[3*]OS(=O)(=O)[N-][5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']]] |
Cc1nccnc1N1CCCC2(CCC(=O)N(C(C)C)C2)C1 | {
"ESOL (logS)": -4.444541000000001,
"LogP": 2.40242,
"Molecular Weight": 302.4220000000001,
"QED": 0.8415429200736609
} | C17H26N4O | ['[14*]c1nccnc1C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[8*]C(C)C'] | [['[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[14*]c1nccnc1C', ['5', '14']], ['[8*]C(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']]] |
O=S(=O)(Oc1ccc(Cl)cc1)c1cccs1 | {
"ESOL (logS)": -5.496046,
"LogP": 3.169200000000001,
"Molecular Weight": 274.75,
"QED": 0.8076631611147026
} | C10H7ClO3S2 | ['[3*]OS(=O)(=O)c1cccs1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OS(=O)(=O)c1cccs1', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
CC[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -4.0464982,
"LogP": 2.0042,
"Molecular Weight": 289.3310000000001,
"QED": 0.8458200810993165
} | C16H19NO4 | ['[8*]CC', '[15*][C@@H]1C(=O)NC(=O)C[C@@H]1[15*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[8*]CC', '[15*][C@@H]1C(=O)NC(=O)C[C@@H]1[15*]', ['8', '15']], ['[15*][C@@H]1C(=O)NC(=O)C[C@@H]1[15*]', '[16*]c1ccc2c(c1)OCCCO2', ['15', '16']]] |
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(Cl)cn3)c2)c2cncnc21 | {
"ESOL (logS)": -8.102839000000003,
"LogP": 3.938900000000002,
"Molecular Weight": 420.86000000000007,
"QED": 0.490370634772818
} | C21H17ClN6O2 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8', '9']]] |
CCCCOCCN1CCN(C(=O)c2cc(Cl)ccc2F)CC1 | {
"ESOL (logS)": -8.871388400000003,
"LogP": 3.053600000000002,
"Molecular Weight": 342.8420000000001,
"QED": 0.7139252205080265
} | C17H24ClFN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F', ['6', '16']]] |
COC(=O)c1c(-c2ccc3c(c2)CCC3)noc1N | {
"ESOL (logS)": -3.9107504,
"LogP": 2.1991,
"Molecular Weight": 258.27699999999993,
"QED": 0.8352775440431154
} | C14H14N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', ['6', '16']], ['[14*]c1noc(N)c1[16*]', '[16*]c1ccc2c(c1)CCC2', ['14', '16']]] |
Cc1nc(CNc2ccn(-c3ncccc3Cl)n2)no1 | {
"ESOL (logS)": -5.4756854,
"LogP": 2.22422,
"Molecular Weight": 290.714,
"QED": 0.7932518734034676
} | C12H11ClN6O | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CN(CC(O)C1CC1)C(=O)c1conc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.9866882000000015,
"LogP": 2.837900000000001,
"Molecular Weight": 320.77600000000007,
"QED": 0.9195934083227594
} | C16H17ClN2O3 | ['[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1nocc1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nocc1[16*]', ['6', '16']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[14*]c1nocc1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=c1c2c3c(sc2ncn1/N=C/c1ccccc1[N+](=O)[O-])CN(Cc1ccccc1)CC3 | {
"ESOL (logS)": -8.172345800000002,
"LogP": 3.806700000000003,
"Molecular Weight": 445.5040000000003,
"QED": 0.2645618855387396
} | C23H19N5O3S | ['[5*]N1CCc2c(sc3ncn(/N=C/c4ccccc4[N+](=O)[O-])c(=O)c23)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2c(sc3ncn(/N=C/c4ccccc4[N+](=O)[O-])c(=O)c23)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)O)cc1C | {
"ESOL (logS)": -2.5132266000000003,
"LogP": 1.55014,
"Molecular Weight": 186.232,
"QED": 0.6768471361971649
} | C8H10O3S | ['Cc1ccc(S(=O)(=O)O)cc1C'] | [] |
O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(Cl)ccc1-n1cncn1 | {
"ESOL (logS)": -8.251166000000001,
"LogP": 3.0981000000000014,
"Molecular Weight": 410.865,
"QED": 0.6510603729305278
} | C20H19ClN6O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[9*]n1cncn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CCCCCCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 | {
"ESOL (logS)": -11.5433476,
"LogP": 2.6917,
"Molecular Weight": 495.0930000000002,
"QED": 0.47264807654603563
} | C23H35ClN6O2S | ['[4*]CCCCCC', '[5*]N1CCN([5*])CC1', '[5*]N1CC([15*])CS1(=O)=O', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CCCCCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])CS1(=O)=O', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[5*]N1CC([15*])CS1(=O)=O', ['5', '15']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(NC(CCO)c1cccs1)c1ccncc1F | {
"ESOL (logS)": -6.2274998,
"LogP": 2.1357,
"Molecular Weight": 280.324,
"QED": 0.8817029830598989
} | C13H13FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CCO', '[14*]c1cccs1', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[4*]C([8*])CCO', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(C(=O)NC(C)c2cc(C)oc2C)c(C)c1 | {
"ESOL (logS)": -6.067128400000001,
"LogP": 4.004280000000003,
"Molecular Weight": 271.35999999999996,
"QED": 0.9162810123130758
} | C17H21NO2 | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
COC(=O)[C@H](Cc1ccccc1)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)OC1=O | {
"ESOL (logS)": -9.128865200000007,
"LogP": 5.573500000000006,
"Molecular Weight": 507.67100000000045,
"QED": 0.4981183467078804
} | C31H41NO5 | ['[3*]OC', '[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', '[10*]N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[10*]N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O', ['8', '10']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C1CC1)N1CCn2cccc2C1c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.7057230000000025,
"LogP": 2.600900000000001,
"Molecular Weight": 324.38000000000017,
"QED": 0.8527584701571934
} | C19H20N2O3 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCn2cccc2C1c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCn2cccc2C1c1ccc2c(c1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)CCO2 | {
"ESOL (logS)": -7.521416000000002,
"LogP": 3.6383800000000024,
"Molecular Weight": 304.3930000000001,
"QED": 0.845914888622935
} | C20H20N2O | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
CCCC(NC(=O)c1cccc(-n2cnnc2)c1)c1ccccc1 | {
"ESOL (logS)": -8.1657102,
"LogP": 3.5385000000000018,
"Molecular Weight": 320.396,
"QED": 0.7555099527541965
} | C19H20N4O | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])CCC', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CCO[C@H]3C)cc2)c1 | {
"ESOL (logS)": -8.463606000000002,
"LogP": 3.4956400000000016,
"Molecular Weight": 383.44400000000013,
"QED": 0.7975528206168133
} | C22H25NO5 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1([15*])CCO[C@H]1C', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1([15*])CCO[C@H]1C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[6*]C(=O)O', '[15*]C1([15*])CCO[C@H]1C', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C)c(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)c1 | {
"ESOL (logS)": -8.451953400000003,
"LogP": 4.201340000000003,
"Molecular Weight": 418.56600000000014,
"QED": 0.5813804942975096
} | C24H26N4OS | ['[16*]c1cc(C)ccc1C', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1cc(C)ccc1C', ['14', '16']]] |
Cc1cc(NC(=O)CCN2CCOC2=O)n(C)n1 | {
"ESOL (logS)": -4.288970399999999,
"LogP": 0.5093199999999998,
"Molecular Weight": 252.27399999999997,
"QED": 0.8466522625014987
} | C11H16N4O3 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@@H]1CO | {
"ESOL (logS)": -7.1258836000000025,
"LogP": 2.8783200000000018,
"Molecular Weight": 360.41000000000014,
"QED": 0.7599153981865837
} | C18H17FN2O3S | ['[14*]c1cc(=O)n2c([14*])c(C)sc2n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[15*][C@@H]1C[C@@H]1[15*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2c([14*])c(C)sc2n1', ['8', '14']], ['[8*]CO', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']], ['[14*]c1cc(=O)n2c([14*])c(C)sc2n1', '[15*][C@@H]1C[C@@H]1[15*]', ['14', '15']]] |
Cc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1C1CC1 | {
"ESOL (logS)": -7.702337800000002,
"LogP": 3.9171200000000024,
"Molecular Weight": 347.83100000000013,
"QED": 0.6514316793625646
} | C15H14ClN5OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[9*]n1c([14*])nnc1C', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 | {
"ESOL (logS)": -7.603704600000003,
"LogP": 3.766200000000002,
"Molecular Weight": 487.9030000000002,
"QED": 0.4517045927817091
} | C25H18ClN5O4 | ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['5', '16']], ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', ['6', '16']], ['[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[16*]c1ccc2c(c1)OCO2', ['9', '16']]] |
Cc1c[nH]c(C(=O)N2CCCN(C3CCCC3)CC2)n1 | {
"ESOL (logS)": -3.9090114,
"LogP": 1.80862,
"Molecular Weight": 276.38399999999996,
"QED": 0.8960140675456694
} | C15H24N4O | ['[14*]c1nc(C)c[nH]1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C)c[nH]1', ['6', '14']]] |
Cc1c(Cl)c(C(=O)N[C@@H](C)[C@H]2CCCO2)nn1C | {
"ESOL (logS)": -4.4727462,
"LogP": 1.67922,
"Molecular Weight": 271.748,
"QED": 0.9100110059887474
} | C12H18ClN3O2 | ['[14*]c1nn(C)c(C)c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Cl', ['6', '14']], ['[4*][C@H]([8*])C', '[13*][C@H]1CCCO1', ['8', '13']]] |
CCC(COC)NC(=O)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.9676909999999985,
"LogP": 2.0484999999999993,
"Molecular Weight": 257.28,
"QED": 0.846667657754856
} | C13H17F2NO2 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1 | {
"ESOL (logS)": -11.993174000000007,
"LogP": 6.068320000000006,
"Molecular Weight": 452.6020000000004,
"QED": 0.3298287519085538
} | C29H32N4O | ['[9*]n1c([14*])nnc1C', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[8*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1F | {
"ESOL (logS)": -15.134884600000003,
"LogP": 3.733900000000002,
"Molecular Weight": 631.6980000000003,
"QED": 0.2946067869772551
} | C31H35F2N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([13*])OC1=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1... |
O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCCC3)c2s1 | {
"ESOL (logS)": -7.590772400000002,
"LogP": 3.667200000000003,
"Molecular Weight": 376.5220000000002,
"QED": 0.6413964041081451
} | C20H28N2O3S | ['[16*]c1ccc(O)c2[nH]c(=O)sc12', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1C1CCCCC1'] | [['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1C1CCCCC1', ['5', '15']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)sc12', ['8', '16']]] |
CCn1c(=O)n(CC(=O)N2CCCC3CCCCC32)c2cccnc21 | {
"ESOL (logS)": -5.364579599999999,
"LogP": 2.399099999999999,
"Molecular Weight": 342.443,
"QED": 0.8604489915417618
} | C19H26N4O2 | ['[8*]CC', '[9*]n1c(=O)n([9*])c2ncccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCC2CCCCC21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2CCCCC21', ['1', '5']], ['[8*]CC', '[9*]n1c(=O)n([9*])c2ncccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ncccc21', ['8', '9']]] |
CC1CCCN(c2nc(-c3ccccc3O)nc3ccccc23)C1 | {
"ESOL (logS)": -5.640710600000002,
"LogP": 4.238700000000003,
"Molecular Weight": 319.40800000000013,
"QED": 0.7673819824604162
} | C20H21N3O | ['[5*]N1CCCC(C)C1', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1O'] | [['[5*]N1CCCC(C)C1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1O', ['14', '16']]] |
CCC(=O)C(C)Sc1nnc(COc2cccc(C)c2)o1 | {
"ESOL (logS)": -8.676133000000002,
"LogP": 3.4167200000000024,
"Molecular Weight": 306.38700000000006,
"QED": 0.7302894971593431
} | C15H18N2O3S | ['[4*]C(C)C(=O)CC', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C(C)C(=O)CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1 | {
"ESOL (logS)": -12.588972400000007,
"LogP": 4.762500000000005,
"Molecular Weight": 572.6770000000004,
"QED": 0.2847956891849138
} | C34H37FN2O5 | ['[13*][C@H]1COC(=O)[C@@H]([15*])C/C=C\\C[C@@H]([15*])C(=O)N1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[13*][C@H]1COC(=O)[C@@H]([15*])C/C=C\\C[C@@H]([15*])C(=O)N1', ['8', '15']], ['[1*]C(=O)C[8*]', '[13*][C@H]1COC(=O)[C@@H]([15*])C/C=C\\C[C@@H]([15*])C(=O)N1', ['8',... |
CCOCC1CCCN(C(=O)c2cccc(C)n2)C1 | {
"ESOL (logS)": -5.664182200000001,
"LogP": 2.2787200000000007,
"Molecular Weight": 262.353,
"QED": 0.835710902942924
} | C15H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cnc2ccccc2c1 | {
"ESOL (logS)": -7.777427200000002,
"LogP": 4.938800000000003,
"Molecular Weight": 364.83600000000007,
"QED": 0.555469636430085
} | C20H17ClN4O | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc2cc([16*])c(Cl)cc2nc1[14*]', '[3*]OC', '[16*]c1cnc2ccccc2c1'] | [['[3*]OC', '[14*]c1nc2cc([16*])c(Cl)cc2nc1[14*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c(Cl)cc2nc1[14*]', ['5', '14']], ['[14*]c1nc2cc([16*])c(Cl)cc2nc1[14*]', '[16*]c1cnc2ccccc2c1', ['14', '16']]] |
O=C(c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)c[nH]1 | {
"ESOL (logS)": -7.612068800000001,
"LogP": 5.345300000000003,
"Molecular Weight": 384.279,
"QED": 0.4891243643672035
} | C18H10F6N2O | ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[14*]c1c[nH]c([14*])n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc2c(c1)/C(=N\NC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)N2 | {
"ESOL (logS)": -5.165279999999999,
"LogP": 3.0186199999999994,
"Molecular Weight": 398.6370000000001,
"QED": 0.5333070846693982
} | C15H10Cl3N5O2 | ['[6*]C(=O)N/N=C1/C(=O)Nc2ccc(C)cc21', '[14*]c1nc(Cl)c(Cl)c(N)c1Cl'] | [['[6*]C(=O)N/N=C1/C(=O)Nc2ccc(C)cc21', '[14*]c1nc(Cl)c(Cl)c(N)c1Cl', ['6', '14']]] |
O=C(Cc1ccccc1)Nc1cccnc1 | {
"ESOL (logS)": -4.6035264,
"LogP": 2.2628000000000004,
"Molecular Weight": 212.25199999999998,
"QED": 0.8475056653071863
} | C13H12N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1c[nH]c(C(=O)NC(c2ccc(Cl)cc2)C2CC2)c1 | {
"ESOL (logS)": -7.603719600000002,
"LogP": 3.751800000000002,
"Molecular Weight": 316.78800000000007,
"QED": 0.8251452275378094
} | C17H17ClN2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[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*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(NC(=O)CNc2ccccc2)cc1 | {
"ESOL (logS)": -6.528945000000001,
"LogP": 2.745800000000001,
"Molecular Weight": 256.305,
"QED": 0.864466833730314
} | C15H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
N#Cc1ccc(C(=O)OCCOCC(F)(F)F)cc1 | {
"ESOL (logS)": -6.4151093999999995,
"LogP": 2.2939800000000004,
"Molecular Weight": 273.2099999999999,
"QED": 0.6097522834155895
} | C12H10F3NO3 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
C[C@H]1[C@]2(O)OC[C@@]13CC[C@H]1[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]14C)[C@@H]3C[C@H]2O | {
"ESOL (logS)": -6.690044800000006,
"LogP": 5.622300000000007,
"Molecular Weight": 488.7090000000004,
"QED": 0.44573565537404036
} | C30H48O5 | ['[15*][C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]56CO[C@](O)([C@H](O)C[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)[C@@H]6C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]56CO[C@](O)([C@H](O)C[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)[C@@H]6C', ['6', '15']]] |
COc1cccc(-c2nc3ccccc3c(-c3ccccc3)c2Oc2ccc(-c3cc(-c4ccccc4)c4ccccc4n3)cc2)c1 | {
"ESOL (logS)": -15.606391999999992,
"LogP": 11.251899999999985,
"Molecular Weight": 606.7250000000003,
"QED": 0.1810198063752502
} | C43H30N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2c([16*])c1[16*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc2ccccc2c([16*])c1[16*]', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1n... |
CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C#N)c4)c(C)c3c2)CC1 | {
"ESOL (logS)": -8.300293200000002,
"LogP": 4.413800000000004,
"Molecular Weight": 372.5160000000002,
"QED": 0.6972541362076893
} | C24H28N4 | ['[5*]NC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1[nH]c2ccc([16*])cc2c1C', '[16*]c1cccc(C#N)c1'] | [['[4*]CC[4*]', '[5*]NC', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[14*]c1[nH]c2ccc([16*])cc2c1C', '[16*]c1cccc(C#N)c1', ['14', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1[nH]c2ccc([16*])cc2c1C', ['15', '16']]] |
O=C(Oc1ccccc1)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.500157,
"LogP": 1.8814999999999993,
"Molecular Weight": 266.26,
"QED": 0.5344543587098556
} | C14H10N4O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1 | {
"ESOL (logS)": -3.3006762,
"LogP": 1.2891999999999997,
"Molecular Weight": 284.271,
"QED": 0.6587381553732385
} | C15H12N2O4 | ['[9*]n1cnc2cc(O)cc([16*])c2c1=O', '[8*]CO', '[16*]c1ccc(O)cc1'] | [['[8*]CO', '[9*]n1cnc2cc(O)cc([16*])c2c1=O', ['8', '16']], ['[9*]n1cnc2cc(O)cc([16*])c2c1=O', '[16*]c1ccc(O)cc1', ['9', '16']]] |
Cc1cc(CNC(=O)C(C)C)nc(N2CCCCC2)n1 | {
"ESOL (logS)": -5.4735184,
"LogP": 2.0475199999999996,
"Molecular Weight": 276.38399999999996,
"QED": 0.9140997669401743
} | C15H24N4O | ['[14*]c1cc(C)nc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[5*]N1CCCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
O=C1c2ccccc2OC2(C(=O)Nc3ccccc3)CC12 | {
"ESOL (logS)": -4.462862,
"LogP": 2.6591000000000005,
"Molecular Weight": 279.295,
"QED": 0.9191139239425521
} | C17H13NO3 | ['[15*]C12CC1C(=O)c1ccccc1O2', '[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*]C12CC1C(=O)c1ccccc1O2', ['6', '13']]] |
Cc1nn(C)c(=O)c(C(=O)Oc2ccc3c(c2)CCCC3=O)c1C | {
"ESOL (logS)": -4.292646600000001,
"LogP": 2.1353400000000002,
"Molecular Weight": 326.3520000000001,
"QED": 0.6239072428389971
} | C18H18N2O4 | ['[16*]c1c(C)c(C)nn(C)c1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2=O', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O', ['6', '16']]] |
COc1cn(C)c(C(=O)Nc2nc(C)c(C)s2)cc1=O | {
"ESOL (logS)": -4.5000678,
"LogP": 1.7195399999999998,
"Molecular Weight": 293.348,
"QED": 0.934856440744476
} | C13H15N3O3S | ['[3*]OC', '[14*]c1cc(=O)c([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])cn1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])cn1C', ['6', '14']]] |
CC(=O)NCC1CCN(c2ncnc3nc[nH]c23)CC1 | {
"ESOL (logS)": -3.7432355999999993,
"LogP": 0.7053999999999991,
"Molecular Weight": 274.3280000000001,
"QED": 0.8602769014150959
} | C13H18N6O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2nc[nH]c12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2nc[nH]c12', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -8.291970400000002,
"LogP": 3.181000000000002,
"Molecular Weight": 366.44200000000006,
"QED": 0.7274426841379616
} | C20H18N2O3S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCC1S/C(=C/c2nc3cc(C)c(C)cc3[nH]2)NC1=O | {
"ESOL (logS)": -5.8099722,
"LogP": 3.5098400000000014,
"Molecular Weight": 301.41499999999996,
"QED": 0.9118159536109901
} | C16H19N3OS | ['[8*]CCC', '[13*]C1S/C(=C/c2nc3cc(C)c(C)cc3[nH]2)NC1=O'] | [['[8*]CCC', '[13*]C1S/C(=C/c2nc3cc(C)c(C)cc3[nH]2)NC1=O', ['8', '13']]] |
O=C(CCC1CCCCC1)NCC(O)c1cccs1 | {
"ESOL (logS)": -7.7474762,
"LogP": 3.2582000000000013,
"Molecular Weight": 281.421,
"QED": 0.8405829948989593
} | C15H23NO2S | ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCc1nc2sc3c(N4CCC(C)CC4)ncnc3c2c2c1CCCC2 | {
"ESOL (logS)": -6.360220800000004,
"LogP": 4.917000000000004,
"Molecular Weight": 366.5340000000002,
"QED": 0.6456385776251006
} | C21H26N4S | ['[8*]CC', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCCC2', '[5*]N1CCC(C)CC1'] | [['[5*]N1CCC(C)CC1', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCCC2', ['5', '14']], ['[8*]CC', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCCC2', ['8', '14']]] |
COCC1CN(C(=O)NCCc2ccccc2Cl)CCO1 | {
"ESOL (logS)": -6.437100400000001,
"LogP": 1.9392999999999996,
"Molecular Weight": 312.79700000000014,
"QED": 0.9037543234891009
} | C15H21ClN2O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(c1ccc(F)cc1F)N1CCC(C(O)Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.898389800000002,
"LogP": 3.420600000000002,
"Molecular Weight": 345.38900000000007,
"QED": 0.9223702667717378
} | C20H21F2NO2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N1CCC([15*])CC1', '[8*]CC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[8*]CC([8*])O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1N=C(c2[nH]c3ccc(Br)cc3c2C)OC1c1ccccc1 | {
"ESOL (logS)": -6.346301600000002,
"LogP": 4.477920000000004,
"Molecular Weight": 398.26000000000016,
"QED": 0.6923046739731672
} | C19H16BrN3O2 | ['[13*]C1OC(c2[nH]c3ccc(Br)cc3c2C)=NN1C(C)=O', '[16*]c1ccccc1'] | [['[13*]C1OC(c2[nH]c3ccc(Br)cc3c2C)=NN1C(C)=O', '[16*]c1ccccc1', ['13', '16']]] |
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1 | {
"ESOL (logS)": -9.587898000000004,
"LogP": 6.1554000000000055,
"Molecular Weight": 392.58000000000015,
"QED": 0.4498220763971444
} | C24H40O4 | ['[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(=C)CCC[C@@H]12', '[8*]CC[8*]', '[13*][C@H]1CC[C@]([13*])(C)OO1', '[8*][C@@H](C)C(=O)O'] | [['[8*]CC[8*]', '[13*][C@H]1CC[C@]([13*])(C)OO1', ['8', '13']], ['[8*][C@@H](C)C(=O)O', '[13*][C@H]1CC[C@]([13*])(C)OO1', ['8', '13']], ['[8*]CC[8*]', '[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(=C)CCC[C@@H]12', ['8', '15']]] |
Nc1nc(NCCc2ccccc2)nc(-c2c(F)cccc2CO)n1 | {
"ESOL (logS)": -7.306402800000001,
"LogP": 2.406800000000001,
"Molecular Weight": 339.3740000000001,
"QED": 0.6380087861195792
} | C18H18FN5O | ['[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cccc(F)c1[16*]', '[8*]CO'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CO', '[16*]c1cccc(F)c1[16*]', ['8', '16']], ['[14*]c1nc([14*])nc(N)n1', '[16*]c1cccc(F)c1[16*]', ['14', '16']]] |
CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1 | {
"ESOL (logS)": -6.723541400000001,
"LogP": 3.2508000000000017,
"Molecular Weight": 366.37700000000007,
"QED": 0.6621207715245626
} | C19H18N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', ['5', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']]] |
COc1ccc(CC(C)OC(=O)c2sc(C)nc2C)cc1 | {
"ESOL (logS)": -7.344094000000002,
"LogP": 3.5565400000000027,
"Molecular Weight": 305.399,
"QED": 0.792565554548825
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ncc(C(=O)NCCS(=O)(=O)N2CCCC2)cn1 | {
"ESOL (logS)": -5.943321,
"LogP": 0.19440000000000057,
"Molecular Weight": 312.39500000000004,
"QED": 0.8095492445565435
} | C13H20N4O3S | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)O3 | {
"ESOL (logS)": -11.386750000000005,
"LogP": 5.466500000000006,
"Molecular Weight": 588.5250000000002,
"QED": 0.1518456308770674
} | C30H24N2O11 | ['[8*]CC', '[3*]O[C@@H]1c2c(ccc3c(=O)cc([14*])oc23)OC(C)(C)[C@@H]1[15*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[C@@H]1c2c(ccc3c(=O)cc([14*])oc23)OC(C)(C)[C@@H]1[15*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[3*]O[C@@H]1c2c(ccc3c(=O)cc([14*])oc23)OC(C)(C)[C@@H]1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
N#Cc1cccc(C(=O)O[C@@H]2C=C[C@H](n3ccc(=O)[nH]c3=O)C2)c1 | {
"ESOL (logS)": -4.317484,
"LogP": 1.1348799999999999,
"Molecular Weight": 323.30800000000005,
"QED": 0.6732841579694516
} | C17H13N3O4 | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*][C@@H]1C=C[C@H]([15*])C1', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C=C[C@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[9*]n1ccc(=O)[nH]c1=O', '[15*][C@@H]1C=C[C@H]([15*])C1', ['9', '15']]] |
O=C(NCc1cccc(Cn2cccn2)c1)NC(C1CC1)C1CC1 | {
"ESOL (logS)": -8.540549600000002,
"LogP": 2.919200000000001,
"Molecular Weight": 324.42800000000017,
"QED": 0.822534879923139
} | C19H24N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[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']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C... |
CCCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O | {
"ESOL (logS)": -6.694300400000001,
"LogP": 1.3231999999999995,
"Molecular Weight": 576.5620000000001,
"QED": 0.1411301914789613
} | C29H28N4O9 | ['[9*]n1c2c(O)cccc2c2c3c(c4c5cccc(O)c5[nH]c4c21)C(=O)N(NCCC)C3=O', '[13*]C1OC([13*])C(O)C(O)C1O', '[8*]CO'] | [['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[9*]n1c2c(O)cccc2c2c3c(c4c5cccc(O)c5[nH]c4c21)C(=O)N(NCCC)C3=O', '[13*]C1OC([13*])C(O)C(O)C1O', ['9', '13']]] |
CCN(CC)C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.358214400000001,
"LogP": 3.213700000000001,
"Molecular Weight": 226.70700000000002,
"QED": 0.8435352525976516
} | C11H15ClN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC(=O)Nc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1 | {
"ESOL (logS)": -8.000271000000001,
"LogP": 3.059400000000001,
"Molecular Weight": 342.39500000000015,
"QED": 0.8756511780444415
} | C19H22N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1'... |
COCCCc1nc(-c2cn(CCC#N)c3ccccc23)cs1 | {
"ESOL (logS)": -9.389921800000002,
"LogP": 4.257480000000004,
"Molecular Weight": 325.437,
"QED": 0.6099566568534847
} | C18H19N3OS | ['[3*]OC', '[4*]CCC[8*]', '[14*]c1csc([14*])n1', '[9*]n1cc([16*])c2ccccc21', '[8*]CCC#N'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[8*]CCC#N', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]CCC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[9*]n1cc([16*])c2ccccc21', ['14', '16']]] |
CC(C)(C)n1ncn(Cc2ncn(-c3ccccc3)n2)c1=O | {
"ESOL (logS)": -4.347913999999999,
"LogP": 1.4288,
"Molecular Weight": 298.3500000000001,
"QED": 0.7331478374578819
} | C15H18N6O | ['[8*]C(C)(C)C', '[9*]n1cnn([9*])c1=O', '[8*]C[8*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[8*]C(C)(C)C', '[9*]n1cnn([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnn([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C(C)C)CC4)nc3n2)cc1Cl | {
"ESOL (logS)": -8.572011000000002,
"LogP": 2.927100000000001,
"Molecular Weight": 479.99000000000024,
"QED": 0.5365806997636842
} | C21H26ClN5O4S | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1ccn2cc([14*])nc2n1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccn2cc([14*])nc2n1', ['5', '14']], ['[14*]c1ccn2cc([14*])nc2n1', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['14', '16']]] |
Cc1ccn(C(C)CC(=O)Nc2cccc(C(F)(F)F)c2)n1 | {
"ESOL (logS)": -6.860179000000002,
"LogP": 3.8001200000000024,
"Molecular Weight": 311.307,
"QED": 0.9332984056793416
} | C15H16F3N3O | ['[9*]n1ccc(C)n1', '[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[9*]n1ccc(C)n1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(C)NC(=O)C(Sc1nnc(C(C)(C)C)o1)C(C)C | {
"ESOL (logS)": -7.968550400000002,
"LogP": 3.398500000000002,
"Molecular Weight": 313.46700000000004,
"QED": 0.8152445224850401
} | C15H27N3O2S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
COc1cc(C)cc(C)c1CC(=O)N1CCC(=O)CC1 | {
"ESOL (logS)": -4.858162800000001,
"LogP": 2.04604,
"Molecular Weight": 275.348,
"QED": 0.8478533442952954
} | C16H21NO3 | ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)cc(C)c1[16*]', ['8', '16']]] |
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4cccs4)c3C)C2=O)cc1 | {
"ESOL (logS)": -10.162871000000003,
"LogP": 4.367460000000004,
"Molecular Weight": 449.5760000000002,
"QED": 0.43014477896737047
} | C25H27N3O3S | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', '[8*]CC[8*]', '[14*]c1cccs1'] | [['[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[16*]c1ccc(C)cc1', ['13', '16']]] |
O=S(=O)(NCc1ccc(-c2ccc(F)nc2F)cc1)c1cc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -8.823175400000002,
"LogP": 4.640000000000002,
"Molecular Weight": 433.86700000000013,
"QED": 0.45011185686583133
} | C20H14ClF2N3O2S | ['[12*]S(=O)(=O)c1cc2cc(Cl)ccc2[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)nc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2cc(Cl)ccc2[nH]1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)nc1F', ['16', '16']]] |
COc1c(C(=O)NC(C)C)cn(C)c1-c1nc2cc(N)ccc2n1C | {
"ESOL (logS)": -5.842687,
"LogP": 2.3078000000000003,
"Molecular Weight": 341.4150000000001,
"QED": 0.713009255669796
} | C18H23N5O2 | ['[3*]OC', '[14*]c1c([16*])c([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C', '[14*]c1nc2cc(N)ccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c([16*])cn1C', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])c([16*])cn1C', ['6', '16']], ['[14*]c1c([16*])c([16*])cn1C', '[14*]c1nc2cc(N)ccc2n1C', ['14', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.