smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NS(=O)(=O)CCSc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -5.806091,
"LogP": 2.3740000000000006,
"Molecular Weight": 286.20500000000004,
"QED": 0.8643783509806874
} | C8H9Cl2NO2S2 | ['[4*]CCS(N)(=O)=O', '[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[4*]CCS(N)(=O)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', ['11', '16']]] |
COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1 | {
"ESOL (logS)": -6.3498242000000005,
"LogP": 2.07622,
"Molecular Weight": 327.3880000000001,
"QED": 0.6695019462821697
} | C17H21N5O2 | ['[3*]OC', '[14*]c1nc(C)cc(N/N=C/c2ccc([16*])cc2)n1', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1nc(C)cc(N/N=C/c2ccc([16*])cc2)n1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc(C)cc(N/N=C/c2ccc([16*])cc2)n1', ['5', '14']]] |
N#Cc1ccc(N2C(=O)C3Cc4ccc(N)cc4N3C2=S)cc1C(F)(F)F | {
"ESOL (logS)": -4.687829200000001,
"LogP": 3.222080000000001,
"Molecular Weight": 388.374,
"QED": 0.5999052728319945
} | C18H11F3N4OS | ['[16*]c1ccc(C#N)c([16*])c1', '[10*]N1C(=O)C2Cc3ccc(N)cc3N2C1=S', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']], ['[10*]N1C(=O)C2Cc3ccc(N)cc3N2C1=S', '[16*]c1ccc(C#N)c([16*])c1', ['10', '16']]] |
Cc1cc(NC(=O)CSc2nncn2-c2ccccc2F)n(C)n1 | {
"ESOL (logS)": -6.532469800000001,
"LogP": 2.17912,
"Molecular Weight": 346.3910000000001,
"QED": 0.7166435639690589
} | C15H15FN6OS | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1F', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1 | {
"ESOL (logS)": -11.318578800000003,
"LogP": 4.599520000000003,
"Molecular Weight": 535.6260000000002,
"QED": 0.3135916612931821
} | C27H29N5O5S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=... |
CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(Cl)cc1-2 | {
"ESOL (logS)": -10.354669200000004,
"LogP": 7.343700000000004,
"Molecular Weight": 514.8610000000001,
"QED": 0.2666264956149278
} | C20H18ClINOS2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*][c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(Cl)cc1-2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*][c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(Cl)cc1-2', ['5', '14']]] |
CC(=O)Nc1ccc(Cl)cc1NC(=O)CC(C)(C)C | {
"ESOL (logS)": -5.8632332,
"LogP": 3.6731000000000016,
"Molecular Weight": 282.771,
"QED": 0.8884677766637885
} | C14H19ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
O=c1[nH]c2ccccc2nc1Cn1nc(-c2ccc(F)cc2)oc1=O | {
"ESOL (logS)": -4.9095836,
"LogP": 1.9272,
"Molecular Weight": 338.29800000000006,
"QED": 0.6158861110987142
} | C17H11FN4O3 | ['[14*]c1nc2ccccc2[nH]c1=O', '[8*]C[8*]', '[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2ccccc2[nH]c1=O', ['8', '14']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(Cn1ccnc1-c1cccc(C(F)(F)F)c1)NCC1CC1 | {
"ESOL (logS)": -7.230484600000002,
"LogP": 3.0951000000000013,
"Molecular Weight": 323.3180000000001,
"QED": 0.918966817146667
} | C16H16F3N3O | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O | {
"ESOL (logS)": -9.2077764,
"LogP": 2.3667999999999996,
"Molecular Weight": 541.4020000000002,
"QED": 0.3641837525589355
} | C25H25BrN4O5 | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCCN1/C=C1\\N=C(c2ccc(Br)cc2)OC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCCN1/C=C1\\N=C(c2ccc(Br)cc2)OC1=O', ['6', '13']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COCC(=O)N1CCN2C(=O)N(C3CCCCC3)CC2C1 | {
"ESOL (logS)": -4.2691316,
"LogP": 0.9138999999999999,
"Molecular Weight": 295.38300000000004,
"QED": 0.7776188029636257
} | C15H25N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCN2C(=O)N([10*])CC2C1', '[15*]C1CCCCC1', ['10', '15']]] |
CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc4ccccc4c3)cc12 | {
"ESOL (logS)": -10.956185200000004,
"LogP": 6.171500000000004,
"Molecular Weight": 513.5710000000003,
"QED": 0.25208173176013415
} | C29H23NO6S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[12*]S(=O)(=O)c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['6',... |
O=c1c2cc(Cl)cc(Cl)c2ncn1-c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.342471800000002,
"LogP": 3.6007000000000016,
"Molecular Weight": 336.13400000000007,
"QED": 0.5290549193190588
} | C14H7Cl2N3O3 | ['[9*]n1cnc2c(Cl)cc(Cl)cc2c1=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[9*]n1cnc2c(Cl)cc(Cl)cc2c1=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['9', '16']]] |
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -10.231062200000006,
"LogP": 6.335300000000006,
"Molecular Weight": 478.0360000000002,
"QED": 0.46627885704402444
} | C28H32ClN3O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1cccnc1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C... |
CCn1cc(CC(O)c2ccccc2Br)cn1 | {
"ESOL (logS)": -6.219324,
"LogP": 2.941600000000001,
"Molecular Weight": 295.18,
"QED": 0.9414536110693017
} | C13H15BrN2O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[8*]CC([8*])O', '[16*]c1ccccc1Br'] | [['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC([8*])O', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8*]CC([8*])O', '[16*]c1ccccc1Br', ['8', '16']]] |
CCS(=O)(=O)OCCNCCOS(=O)(=O)CC.Cl | {
"ESOL (logS)": -8.562335200000001,
"LogP": -0.2695999999999989,
"Molecular Weight": 325.83600000000007,
"QED": 0.4357908159976159
} | C8H20ClNO6S2 | ['[3*]OS(=O)(=O)CC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OS(=O)(=O)CC', 'Cl'] | [['[3*]OS(=O)(=O)CC', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)CC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.256462200000005,
"LogP": 4.8668800000000045,
"Molecular Weight": 554.5690000000004,
"QED": 0.4480951745563991
} | C29H29F3N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N1CCN(C)CC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c... |
NC(=O)C1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1 | {
"ESOL (logS)": -6.5831768,
"LogP": 2.0595999999999997,
"Molecular Weight": 345.4240000000001,
"QED": 0.8986442523781082
} | C17H19N3O3S | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
Cc1c(C(=O)NCC2(CC(C)C)CCC2)cnn1-c1ccncc1 | {
"ESOL (logS)": -8.192762400000001,
"LogP": 3.5219200000000024,
"Molecular Weight": 326.444,
"QED": 0.8832961095691131
} | C19H26N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CC(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CC(C)C', '[15*]C1([15*])CCC1', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CC(C)Nc1cccc(C(=O)NCC2CN3CCCC3CO2)c1 | {
"ESOL (logS)": -6.435021600000001,
"LogP": 2.0999,
"Molecular Weight": 317.43300000000005,
"QED": 0.8731355930786193
} | C18H27N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCC2CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[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*]C1CN2CCCC2CO1', ['8', '13']]] |
Cc1cccc(NCc2ccc(O)c3ncccc23)n1 | {
"ESOL (logS)": -5.360188800000001,
"LogP": 3.2559200000000015,
"Molecular Weight": 265.31600000000003,
"QED": 0.762848403577689
} | C16H15N3O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c2ncccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']]] |
Cc1nc(C)n(CC2CCCN2CCOc2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.5478423999999995,
"LogP": 2.577440000000001,
"Molecular Weight": 318.39599999999996,
"QED": 0.8209353196180326
} | C17H23FN4O | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+] | {
"ESOL (logS)": -10.719951000000004,
"LogP": -2.771999999999994,
"Molecular Weight": 429.40500000000014,
"QED": 0.19605542475556706
} | C19H30NNa2O5P | ['[1*]C(=O)CCCCCCCCCC', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[3*]OP(=O)([O-])[O-]', '[16*]c1ccccc1', '[Na+]', '[Na+]'] | [['[1*]C(=O)CCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)([O-])[O-]', '[4*]C[C@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1OC(n2cc(Cl)c(=O)[nH]c2=O)C=C(OC(=O)c2ccccc2)C1=O | {
"ESOL (logS)": -4.7607614,
"LogP": 1.4173,
"Molecular Weight": 376.75200000000007,
"QED": 0.8115532738252638
} | C17H13ClN2O6 | ['[3*]OC1=CC([13*])OC(C)C1=O', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC1=CC([13*])OC(C)C1=O', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cc(Cl)c(=O)[nH]c1=O', '[3*]OC1=CC([13*])OC(C)C1=O', ['9', '13']]] |
CCc1nn(C)c(-c2nnc(SC)o2)c1Cl | {
"ESOL (logS)": -4.785064800000001,
"LogP": 2.407800000000001,
"Molecular Weight": 258.734,
"QED": 0.7916062182743311
} | C9H11ClN4OS | ['[8*]CC', '[14*]c1nn(C)c([14*])c1Cl', '[14*]c1nnc([14*])o1', '[11*]SC'] | [['[8*]CC', '[14*]c1nn(C)c([14*])c1Cl', ['8', '14']], ['[11*]SC', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nn(C)c([14*])c1Cl', '[14*]c1nnc([14*])o1', ['14', '14']]] |
COc1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C)C(=C=CP(=O)(O)O)CCC12 | {
"ESOL (logS)": -6.381225400000005,
"LogP": 4.768000000000006,
"Molecular Weight": 374.4170000000001,
"QED": 0.5781148135354514
} | C21H27O4P | ['[3*]OC', '[16*]c1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C)C(=C=CP(=O)(O)O)CCC12'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C)C(=C=CP(=O)(O)O)CCC12', ['3', '16']]] |
Cn1cc(S(=O)(=O)N2CCn3c(nnc3-c3ccccc3)C2)cn1 | {
"ESOL (logS)": -4.289633,
"LogP": 0.8830999999999998,
"Molecular Weight": 344.40000000000003,
"QED": 0.7040435676552526
} | C15H16N6O2S | ['[12*]S(=O)(=O)c1cnn(C)c1', '[5*]N1CCn2c([14*])nnc2C1', '[16*]c1ccccc1'] | [['[5*]N1CCn2c([14*])nnc2C1', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N1CCn2c([14*])nnc2C1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CCOCC2)cc1 | {
"ESOL (logS)": -8.374927,
"LogP": 2.1658999999999997,
"Molecular Weight": 395.5500000000002,
"QED": 0.7785222026795064
} | C18H25N3O3S2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[5*]N1CCOCC1'] | [['[4*]C[C@H]([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCc1cccc(O)c1)NCc1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -7.113098600000001,
"LogP": 2.0148,
"Molecular Weight": 337.38300000000004,
"QED": 0.6415075268382172
} | C18H19N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']... |
O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(-n2cccn2)cn1 | {
"ESOL (logS)": -7.2339264,
"LogP": 1.6051999999999995,
"Molecular Weight": 398.4920000000001,
"QED": 0.6780545066804251
} | C19H22N6O2S | ['[12*]S(=O)(=O)c1ccc([16*])cn1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccncc1', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cccn1', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['9', '16']]] |
NS(=O)(=O)CCCNC(=O)c1cc(C2CC2)[nH]n1 | {
"ESOL (logS)": -5.314610999999999,
"LogP": -0.3044999999999997,
"Molecular Weight": 272.3299999999999,
"QED": 0.6157043757547275
} | C10H16N4O3S | ['[4*]CCCS(N)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
Cc1nc(Nc2ccc(O)cc2)c2cc(-c3ccccc3)sc2n1 | {
"ESOL (logS)": -6.888208800000003,
"LogP": 5.115920000000004,
"Molecular Weight": 333.41600000000005,
"QED": 0.511164677515068
} | C19H15N3OS | ['[14*]c1cc2c([14*])nc(C)nc2s1', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])nc(C)nc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[14*]c1cc2c([14*])nc(C)nc2s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cc1cc(-c2cc3ccccc3o2)on1)Nc1ccncc1 | {
"ESOL (logS)": -6.6921040000000005,
"LogP": 3.6640000000000015,
"Molecular Weight": 319.32,
"QED": 0.6205285985890762
} | C18H13N3O3 | ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cc2ccccc2o1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
CC(Oc1ccc2cnccc2c1Br)C(N)=O | {
"ESOL (logS)": -5.0432802,
"LogP": 2.2499000000000002,
"Molecular Weight": 295.136,
"QED": 0.9441374725415639
} | C12H11BrN2O2 | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[16*]c1ccc2cnccc2c1Br'] | [['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cnccc2c1Br', ['3', '16']]] |
COc1ccc2c(c1)c1c(n2C)C(C(=O)O)NCC1 | {
"ESOL (logS)": -3.456545599999999,
"LogP": 1.4582999999999997,
"Molecular Weight": 260.293,
"QED": 0.8577233556908525
} | C14H16N2O3 | ['[3*]OC', '[16*]c1ccc2c(c1)c1c(n2C)C(C(=O)O)NCC1'] | [['[3*]OC', '[16*]c1ccc2c(c1)c1c(n2C)C(C(=O)O)NCC1', ['3', '16']]] |
Cc1ccccc1NNC(=O)C1(c2ccccc2)CCCC1 | {
"ESOL (logS)": -6.849843200000002,
"LogP": 3.9501200000000027,
"Molecular Weight": 294.39800000000014,
"QED": 0.8383159449611085
} | C19H22N2O | ['[6*]C(=O)NNc1ccccc1C', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[6*]C(=O)NNc1ccccc1C', '[15*]C1([15*])CCCC1', ['6', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(C2(C(=O)N3CCCC(c4ccn[nH]4)C3)CC2)cc1 | {
"ESOL (logS)": -6.352897400000002,
"LogP": 2.8561000000000014,
"Molecular Weight": 325.4120000000001,
"QED": 0.940194222015132
} | C19H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1ccn[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2C=O)ccc1O | {
"ESOL (logS)": -7.184144000000002,
"LogP": 3.665400000000003,
"Molecular Weight": 462.41000000000014,
"QED": 0.3882061078391749
} | C25H18O9 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*]C1Oc2cc([16*])ccc2OC1C=O', '[14*]c1cc(=O)c2c(O)cc(O)cc2o1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*]C1Oc2cc([16*])ccc2OC1C=O', '[16*]c1ccc(O)c([16*])c1', ['13', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)cc2o1', '[13*]C1Oc2cc([16*])ccc2OC1C=O', ['14', '16']]] |
O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccc(Cl)cc2)nn1Cc1ccccc1 | {
"ESOL (logS)": -8.729540600000004,
"LogP": 5.474900000000004,
"Molecular Weight": 463.92800000000017,
"QED": 0.3472411146880386
} | C27H18ClN5O | ['[9*]n1nc([14*])c2c(ncn3nc([14*])cc23)c1=O', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2c(ncn3nc([14*])cc23)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])c2c(ncn3nc([14*])cc23)c1=O', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1nc([14*])c2c(ncn3nc([14*])cc23)c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)N(Cc1cccnc1)C1CC1 | {
"ESOL (logS)": -6.532250800000001,
"LogP": 1.9827000000000001,
"Molecular Weight": 334.3790000000001,
"QED": 0.7154243426204506
} | C19H18N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[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(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3)c3ccccc23)no1 | {
"ESOL (logS)": -9.761053600000002,
"LogP": 3.788520000000002,
"Molecular Weight": 475.53000000000014,
"QED": 0.36922558011567963
} | C24H21N5O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[8*]C[8*]', '[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
CCN(Cc1ccncc1)CC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1 | {
"ESOL (logS)": -13.163290800000004,
"LogP": 5.528000000000006,
"Molecular Weight": 566.234,
"QED": 0.3999471083097966
} | C33H48ClN5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*]C(C)C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[1*]... |
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)C(=O)[C@@]1(O)C(=O)[C@]3(CC=C(C)C)C[C@@H]2C(C)(C)CCC[C@]21C | {
"ESOL (logS)": -9.346865200000007,
"LogP": 6.039800000000007,
"Molecular Weight": 548.6760000000003,
"QED": 0.3141732364658787
} | C33H40O7 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[15*][C@@]12C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@](O)(C(=O)c3oc4c([16*])c(O)cc(O)c4c(=O)c31)C2=O', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@@]12C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@](O)(C(=O)c3oc4c([16*])c(O)cc(O)c4c(=O)c31)C2=O', ['8', '15']], ['[7*]=CC[8*]', '[15*][C@@]12C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@](O)(C(=O)c3oc4c([16*])c(O)cc(O)c4c(=O)c31)C2=O',... |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCC(=O)NCCCCCC(=O)NCCCC[C@@H](NC(=O)CCCCCNC(=O)CCNC(=O)CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -40.05953979999999,
"LogP": 3.0380999999999903,
"Molecular Weight": 1484.7639999999997,
"QED": 0.024492486557442125
} | C80H101N13O15 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[4*]CCCC[C@@H]([4*])C(=O)O... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[... |
c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1 | {
"ESOL (logS)": -7.674369,
"LogP": 3.143200000000001,
"Molecular Weight": 281.315,
"QED": 0.6494736052158869
} | C16H15N3O2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(Cc2nnc(NC(=O)c3ccc(C)c(C)c3)o2)cc1 | {
"ESOL (logS)": -7.464778000000003,
"LogP": 3.538140000000002,
"Molecular Weight": 337.3790000000001,
"QED": 0.7703743342325455
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(C)(C)C)ccc1c23 | {
"ESOL (logS)": -8.167308600000004,
"LogP": 4.918200000000004,
"Molecular Weight": 408.52300000000014,
"QED": 0.6663854741461323
} | C23H24N2O3S | ['[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccccc1CC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -9.397765800000002,
"LogP": 3.202440000000002,
"Molecular Weight": 444.55300000000034,
"QED": 0.6622672656402522
} | C23H28N2O5S | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[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*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(Nc1ccc(Cl)cn1)C1CC1c1ccco1 | {
"ESOL (logS)": -5.358941200000001,
"LogP": 3.0702000000000016,
"Molecular Weight": 262.696,
"QED": 0.9248354432758249
} | C13H11ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
COc1cccc(Sc2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)c1 | {
"ESOL (logS)": -10.698412400000004,
"LogP": 5.029600000000005,
"Molecular Weight": 489.9620000000002,
"QED": 0.2646385781990139
} | C21H16ClN3O5S2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[14*]c1nc2c([16*])cc(Cl)cn2c1[N+](=O)[O-]', '[8*]CS(=O)(=O)c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CS(=O)(=O)c1ccccc1', '[14*]c1nc2c([16*])cc(Cl)cn2c1[N+](=O)[O-]', ['8', '14']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']], ['[11*]S[11*]', '[14*]c1nc2c([16*])cc(Cl)cn2c1[N+](=O)[O-]', ['11', '16']]] |
COc1ccccc1CNC(=O)CNC(=O)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -7.2951444,
"LogP": 2.0195999999999996,
"Molecular Weight": 334.322,
"QED": 0.8492515764876685
} | C17H16F2N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '... |
COc1cc2c(cc1OCc1ccccc1)CCN=C2 | {
"ESOL (logS)": -6.306429600000001,
"LogP": 3.249200000000002,
"Molecular Weight": 267.328,
"QED": 0.8510399619516741
} | C17H17NO2 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])CCN=C2', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])CCN=C2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])CCN=C2', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1c2ccccc2C(=O)N1CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | {
"ESOL (logS)": -10.3018268,
"LogP": 2.0608999999999993,
"Molecular Weight": 544.4290000000001,
"QED": 0.19368512349851835
} | C30H27BrNO2P | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[Br-]'] | [['[8*]CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
O=C(O)CCCCCCc1ccsc1CCc1ccccc1 | {
"ESOL (logS)": -12.223956200000003,
"LogP": 5.110900000000004,
"Molecular Weight": 316.466,
"QED": 0.6183396615407878
} | C19H24O2S | ['[8*]CCCCCCC(=O)O', '[14*]c1sccc1[16*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[14*]c1sccc1[16*]', ['8', '14']], ['[8*]CCCCCCC(=O)O', '[14*]c1sccc1[16*]', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)C1 | {
"ESOL (logS)": -13.487546800000004,
"LogP": 6.036100000000007,
"Molecular Weight": 577.5490000000001,
"QED": 0.36773936381464467
} | C30H38Cl2N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[4*]CC(C)(C)C', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C([8*])O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6... |
CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2C(=O)c2cc3c(c(CC=C(C)C)c2O)O[C@H]2c4ccc(O)c(CC=C(C)C)c4OC[C@@H]32)c(O)cc1O | {
"ESOL (logS)": -19.025934199999988,
"LogP": 11.20889999999998,
"Molecular Weight": 812.9560000000001,
"QED": 0.0428494541042206
} | C50H52O10 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[16*]c1cc([16*])c(O)cc1O', '[14*]c1oc2c([16*])c(O)c(O)cc2c1[16*]', '[7*]=CC[8*]', '[7*]=C(C)C', '[6*]C([6*])=O', '[16*]c1cc2c(c([16*])c1O)O[C@H]1c3ccc(O)c([16*])c3OC[C@@H]21', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[6*]C([6*])=O', '[14*]c1oc2c([16*])c(O)c(O)cc2c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc2c(c([16*])c1O)O[C@H]1c3ccc(O)c([16*])c3OC[C@@H]21', ['6', '16']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C... |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C(C)C | {
"ESOL (logS)": -17.687804400000005,
"LogP": 7.8866000000000085,
"Molecular Weight": 924.0719999999994,
"QED": 0.09917750903464118
} | C51H57N9O8 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc([16*])ccc21', '[14*]c1cnc([14*])[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@... |
O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1 | {
"ESOL (logS)": -11.023257600000003,
"LogP": 4.513800000000003,
"Molecular Weight": 443.4780000000002,
"QED": 0.43471021161469897
} | C26H22FN3O3 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco... |
CCCCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 | {
"ESOL (logS)": -6.491619800000001,
"LogP": 2.2627000000000006,
"Molecular Weight": 299.37400000000014,
"QED": 0.8613689460506432
} | C17H21N3O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCC3', ['6', '16']]] |
Cc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O | {
"ESOL (logS)": -11.647641600000004,
"LogP": 5.3407200000000055,
"Molecular Weight": 632.7400000000001,
"QED": 0.25943365627696535
} | C37H37FN6O3 | ['[16*]c1cccc([16*])c1C', '[16*]c1cc([16*])c(=O)n(C)c1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[15*]C1COC1', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[15*]C1COC1', ['5', '15']], ['[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[16*]c1cccc([16*])c1C', ['9', '16']], ['[15*]C1CC1', '[9*]n... |
Cc1ccc(S(=O)(=O)N2CCOCC2(C)C)cc1Cl | {
"ESOL (logS)": -4.5478178,
"LogP": 2.4479200000000008,
"Molecular Weight": 303.8109999999999,
"QED": 0.8428967550663118
} | C13H18ClNO3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N1CCOCC1(C)C'] | [['[5*]N1CCOCC1(C)C', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']]] |
Cc1ccc(N2CC3(CCN(C(=O)N4CCCC4)C3)CC2=O)cc1 | {
"ESOL (logS)": -4.141014200000001,
"LogP": 2.6396200000000007,
"Molecular Weight": 327.4280000000001,
"QED": 0.7957650773205164
} | C19H25N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1OC | {
"ESOL (logS)": -9.0493114,
"LogP": 2.9810000000000008,
"Molecular Weight": 421.4970000000002,
"QED": 0.6324084584564102
} | C24H27N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*... |
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1OC(F)F | {
"ESOL (logS)": -8.2329418,
"LogP": 3.859020000000003,
"Molecular Weight": 309.316,
"QED": 0.8777144185728994
} | C15H17F2N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
CN1C2CCC1C(C(O)c1ccccc1[N+](=O)[O-])C(=O)C2 | {
"ESOL (logS)": -4.5223778,
"LogP": 1.6799999999999997,
"Molecular Weight": 290.3190000000001,
"QED": 0.6760802109396338
} | C15H18N2O4 | ['[15*]C1C(=O)CC2CCC1N2C', '[8*]C([8*])O', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[8*]C([8*])O', '[15*]C1C(=O)CC2CCC1N2C', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
Cc1nn(C)c(C)c1NC(=O)C(C)N1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -5.8181976,
"LogP": 3.075640000000001,
"Molecular Weight": 346.862,
"QED": 0.9287763134562554
} | C18H23ClN4O | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccc(Cl)cc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']]] |
CC(C)(C)c1nc(N2CCN(CCCCNC(=O)C3CCN(Cc4ccccc4)CC3)CC2)cc(C(F)(F)F)n1 | {
"ESOL (logS)": -12.490200800000006,
"LogP": 4.723500000000004,
"Molecular Weight": 560.7090000000004,
"QED": 0.44801041472659586
} | C30H43F3N6O | ['[8*]C(C)(C)C', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C... |
COc1cccc(OC(C)C(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -5.793939399999999,
"LogP": 2.4750000000000005,
"Molecular Weight": 263.3369999999999,
"QED": 0.8373659715560792
} | C15H21NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']]] |
CCN(CCO)C(=O)Nc1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -6.966430399999999,
"LogP": 1.8688,
"Molecular Weight": 307.272,
"QED": 0.8411323368334442
} | C12H16F3N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5'... |
CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -10.076442200000002,
"LogP": 1.3683,
"Molecular Weight": 467.4860000000003,
"QED": 0.28742139188539434
} | C22H25N7O5 | ['[8*]CC([8*])CC', '[14*]c1cnc2nc(N)nc(N)c2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC([8*])CC', '[14*]c1cnc2nc(N)nc(N)c2n1', ['8', '14']], ['[8*]CC([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -9.306209600000003,
"LogP": 4.852700000000004,
"Molecular Weight": 381.4530000000002,
"QED": 0.619908444615107
} | C21H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c... |
Cc1cc(=O)c(CC#N)nn1-c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -4.7153682,
"LogP": 2.913800000000001,
"Molecular Weight": 294.141,
"QED": 0.855289583117764
} | C13H9Cl2N3O | ['[9*]n1nc([14*])c(=O)cc1C', '[8*]CC#N', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[8*]CC#N', '[9*]n1nc([14*])c(=O)cc1C', ['8', '14']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1cc(Cl)cc(Cl)c1', ['9', '16']]] |
CCN(C(=O)CCN1C(=O)CCc2ccccc21)C1CCCCC1 | {
"ESOL (logS)": -7.672800200000003,
"LogP": 3.5371000000000024,
"Molecular Weight": 328.4560000000002,
"QED": 0.8293513023665512
} | C20H28N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CCN1C(=O)CCc2ccccc21', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCN1C(=O)CCc2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
N#Cc1ccc(NC(=O)N2CCNC(=O)C2c2cccs2)cc1 | {
"ESOL (logS)": -4.412173600000001,
"LogP": 2.3247800000000005,
"Molecular Weight": 326.381,
"QED": 0.8879384283555547
} | C16H14N4O2S | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNC(=O)C1[13*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[14*]c1cccs1', ['13', '14']]] |
CN1CC(CC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c2ccccc21 | {
"ESOL (logS)": -7.144538200000003,
"LogP": 4.492700000000005,
"Molecular Weight": 395.5060000000002,
"QED": 0.6549516901406255
} | C26H25N3O | ['[8*]CC1CN(C)c2ccccc21', '[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O'] | [['[8*]CC1CN(C)c2ccccc21', '[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O', ['8', '13']]] |
O=C(O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)O)cc2)cc1 | {
"ESOL (logS)": -12.081399400000004,
"LogP": 5.220800000000003,
"Molecular Weight": 497.4670000000002,
"QED": 0.13661654428545875
} | C26H19N5O6 | ['[7*]=CC(=O)O', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)O'] | [['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=CC(=O)O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]=Cc1ccc([16*... |
CCS[C@@H]1CC[C@H](NC(=O)c2ccccc2N(C)C(=O)CC)C1 | {
"ESOL (logS)": -8.271749000000003,
"LogP": 3.4634000000000027,
"Molecular Weight": 334.4850000000002,
"QED": 0.8665212277210551
} | C18H26N2O2S | ['[4*]CC', '[11*]S[11*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[15*][... |
Cn1cc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)cn1 | {
"ESOL (logS)": -7.974189600000001,
"LogP": 2.4520999999999997,
"Molecular Weight": 410.5430000000001,
"QED": 0.6768214523193039
} | C22H26N4O2S | ['[12*]S(=O)(=O)c1cnn(C)c1', '[5*]N1CCc2ccc([16*])cc2C1', '[8*]CC([8*])CN', '[16*]c1ccccc1'] | [['[5*]N1CCc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[8*]CC([8*])CN', '[5*]N1CCc2ccc([16*])cc2C1', ['8', '16']], ['[8*]CC([8*])CN', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)C=C(C)c1cccc(-c2ccncc2)c1 | {
"ESOL (logS)": -5.527153200000001,
"LogP": 3.3249000000000013,
"Molecular Weight": 253.30100000000002,
"QED": 0.6218711534082074
} | C16H15NO2 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C(C)c1cccc([16*])c1', '[16*]c1ccncc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C(C)c1cccc([16*])c1', ['7', '7']], ['[7*]=C(C)c1cccc([16*])c1', '[16*]c1ccncc1', ['16', '16']]] |
CCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC(C)C | {
"ESOL (logS)": -9.153409600000002,
"LogP": 3.628300000000002,
"Molecular Weight": 372.5130000000001,
"QED": 0.4423244470675701
} | C21H32N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[8*]C(C)(C)C', '[7*]=CC(=O)NO', '[4*]CC(C)C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[7*]=CC(=O)NO', ['7', '7']], ['[4*]C[8*]', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', ['8', '14']], ['[8*]C(C)(C)C', '[7*]=Cc1ccn2c([14*])c([14*])nc2c... |
CCNc1ccccc1S(=O)(=O)NCC1CCOC1 | {
"ESOL (logS)": -6.550078199999999,
"LogP": 1.4332,
"Molecular Weight": 284.381,
"QED": 0.829121921405201
} | C13H20N2O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
COc1ccc(F)cc1NC(=O)c1ccc(Br)cn1 | {
"ESOL (logS)": -5.855632400000001,
"LogP": 3.2441000000000013,
"Molecular Weight": 325.137,
"QED": 0.9424535280411533
} | C13H10BrFN2O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)cn1', ['6', '14']]] |
COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | {
"ESOL (logS)": -2.9779172,
"LogP": 0.4561999999999998,
"Molecular Weight": 274.276,
"QED": 0.7947443632980773
} | C14H14N2O4 | ['[3*]OC', '[10*]N1Cc2c([16*])cccc2C1=O', '[15*]C1CCC(=O)NC1=O'] | [['[3*]OC', '[10*]N1Cc2c([16*])cccc2C1=O', ['3', '16']], ['[10*]N1Cc2c([16*])cccc2C1=O', '[15*]C1CCC(=O)NC1=O', ['10', '15']]] |
COc1ccc(CNC(=O)CC2C(=O)NCCN2C2Cc3ccccc3C2)cc1 | {
"ESOL (logS)": -7.3752784,
"LogP": 1.6693,
"Molecular Weight": 393.48700000000014,
"QED": 0.7833519376923884
} | C23H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[15*]C1Cc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCNC(=O)C1[13*]', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.393706000000003,
"LogP": 4.2981000000000025,
"Molecular Weight": 592.5650000000004,
"QED": 0.3823621377745852
} | C29H29F5N4O4 | ['[4*]C[C@@H]([4*])C', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
O=C(c1ccc(F)cc1)c1c[nH]nc1-c1ccccc1O | {
"ESOL (logS)": -5.466110800000001,
"LogP": 3.1524000000000014,
"Molecular Weight": 282.27400000000006,
"QED": 0.7251279619618201
} | C16H11FN2O2 | ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1O'] | [['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1O', ['14', '16']]] |
COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCc3ccc(F)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O | {
"ESOL (logS)": -14.486529400000006,
"LogP": 5.040500000000007,
"Molecular Weight": 643.7120000000003,
"QED": 0.20937499297906417
} | C36H38FN3O7 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[8*]C[8*]', '[8*]CCC(=O)N1C[C@@H](O)[C@@H]([13*])N([10*])C(=O)N1[10*]', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[8*]CCC(=O)N1C[C@@H](O)[C@@H]([13*])N([10*])C(=O)N1[10*]', ['8', '10']], ['[8*]C[8*]', '[8*]CCC(=O)N1C[C@@H](O)[C@@H]([13*])N([10*])C(=O)N1[10*]', ['8', '10']], ['[8*]C[8*]', '[8*]CCC(=O)N1C[C@@H](O)[... |
COc1cc2c(c(OC)c1OC)O/C(=C\c1cc(F)c(OC)c(F)c1)C2=O | {
"ESOL (logS)": -7.767329400000003,
"LogP": 3.615400000000003,
"Molecular Weight": 378.3270000000001,
"QED": 0.740956306918386
} | C19H16F2O6 | ['[3*]OC', '[7*]=C1Oc2c(cc([16*])c([16*])c2[16*])C1=O', '[3*]OC', '[3*]OC', '[7*]=Cc1cc(F)c([16*])c(F)c1', '[3*]OC'] | [['[3*]OC', '[7*]=C1Oc2c(cc([16*])c([16*])c2[16*])C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2c(cc([16*])c([16*])c2[16*])C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2c(cc([16*])c([16*])c2[16*])C1=O', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc(F)c([16*])c(F)c1', ['3', '16']], ['[7*]=C1Oc2c(cc([16*])c([16*])c2[16*])C1=O', '[7*]=C... |
CCCCNS(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2 | {
"ESOL (logS)": -6.595148600000002,
"LogP": -0.4556999999999978,
"Molecular Weight": 417.45800000000014,
"QED": 0.5421648480106461
} | C13H23NO10S2 | ['[4*]CCCC', '[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', '[13*][C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2'] | [['[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCC', '[3*]OS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2', ['8', '13']]] |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC)c1 | {
"ESOL (logS)": -7.2707662,
"LogP": 1.8611999999999997,
"Molecular Weight": 378.42100000000005,
"QED": 0.59570520407149
} | C20H26O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(O)C([15*])C1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(O)C([15*])C1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(... |
O=C([O-])Cc1ccc(-c2cccc(F)c2F)cc1 | {
"ESOL (logS)": -4.67301,
"LogP": 1.9241999999999997,
"Molecular Weight": 247.21999999999997,
"QED": 0.8309505304417539
} | C14H9F2O2- | ['[8*]CC(=O)[O-]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1F'] | [['[8*]CC(=O)[O-]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1F', ['16', '16']]] |
Cc1cc(C(=O)N2CCC(c3noc(N)c3C(C)C)CC2)no1 | {
"ESOL (logS)": -5.270682000000001,
"LogP": 2.6964200000000007,
"Molecular Weight": 318.3770000000001,
"QED": 0.9338922581549824
} | C16H22N4O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1noc(N)c1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc(N)c1[16*]', ['8', '16']], ['[14*]c1noc(N)c1[16*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCOC(=O)c1cccc2ncn(Cc3cccc(C#N)c3)c12 | {
"ESOL (logS)": -6.336866800000001,
"LogP": 3.1329800000000017,
"Molecular Weight": 305.33700000000005,
"QED": 0.6944403762418881
} | C18H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc2cccc([16*])c21', '[8*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cnc2cccc([16*])c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc2cccc([16*])c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 | {
"ESOL (logS)": -2.472645599999999,
"LogP": 1.0475199999999996,
"Molecular Weight": 273.3399999999999,
"QED": 0.8283222950776586
} | C14H19N5O | ['[14*]c1cnc(C)cn1', '[5*]NC1=NC[C@@]2(CN3CCC2CC3)O1'] | [['[5*]NC1=NC[C@@]2(CN3CCC2CC3)O1', '[14*]c1cnc(C)cn1', ['5', '14']]] |
CCCNC(=O)Nc1ccc(NC(=O)CC)c(C)c1 | {
"ESOL (logS)": -6.653976800000001,
"LogP": 2.875020000000001,
"Molecular Weight": 263.34099999999995,
"QED": 0.7641128588398175
} | C14H21N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
COC(=O)C(C)Sc1nnc(CSc2ncccn2)n1C | {
"ESOL (logS)": -6.6807278,
"LogP": 1.5509999999999997,
"Molecular Weight": 325.41900000000004,
"QED": 0.4493216314116735
} | C12H15N5O2S2 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
Cc1ccc(NC(=O)N(C)C)c(C(=O)N(C)Cc2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.9359790000000014,
"LogP": 3.4998200000000024,
"Molecular Weight": 343.402,
"QED": 0.92366677385556
} | C19H22FN3O2 | ['[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1... |
CCCOc1ncccc1CNC(=O)Nc1cc(OC)ccc1F | {
"ESOL (logS)": -8.794924600000002,
"LogP": 3.339800000000001,
"Molecular Weight": 333.36300000000006,
"QED": 0.8149883834967612
} | C17H20FN3O3 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16'... |
COc1ccc(F)cc1NC(=O)c1nc2nc(C)cc(C)n2n1 | {
"ESOL (logS)": -4.9018278,
"LogP": 2.14114,
"Molecular Weight": 315.30800000000005,
"QED": 0.8005964563401063
} | C15H14FN5O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']]] |
Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C2C=CCCC2)CC[C@]314 | {
"ESOL (logS)": -4.0494752000000025,
"LogP": 2.6770000000000005,
"Molecular Weight": 351.44600000000025,
"QED": 0.7640932612909699
} | C22H25NO3 | ['[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5', '[15*]C1C=CCCC1'] | [['[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5', '[15*]C1C=CCCC1', ['5', '15']]] |
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