smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 | {
"ESOL (logS)": -12.6011114,
"LogP": 4.1735200000000034,
"Molecular Weight": 838.9989999999998,
"QED": 0.16844746631656396
} | C47H58N4O10 | ['[8*]CC', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C=O)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])CC=CN5CC[C@]32[C@@H]54)C[C@@H]2CN(CCc3c1[nH]c1ccc(C)cc31)C[C@@]([15*])(O)C2', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CC'] | [['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C=O)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])CC=CN5CC[C@]32[C@@H]54)C[C@@H]2CN(CCc3c1[nH]c1ccc(C)cc31)C[C@@]([15*])(O)C2', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C=O)[... |
Cc1nn(CC(=O)NCC(F)(F)F)c(C)c1CO | {
"ESOL (logS)": -4.471023199999999,
"LogP": 0.6707399999999999,
"Molecular Weight": 265.23499999999996,
"QED": 0.8405291216131734
} | C10H14F3N3O2 | ['[9*]n1nc(C)c([16*])c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(F)(F)F', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]CO', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
O=S(=O)(NCCOCC(F)(F)F)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.3700752000000005,
"LogP": 2.1972000000000005,
"Molecular Weight": 317.716,
"QED": 0.81837843920497
} | C10H11ClF3NO3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
Cl.Cl.N[C@H]1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1 | {
"ESOL (logS)": -3.558377000000001,
"LogP": 2.1977,
"Molecular Weight": 342.23000000000013,
"QED": 0.6306538080014603
} | C14H17Cl2N5O | ['Cl', 'Cl', '[5*]N1CC[C@H](N)C1', '[14*]c1ncnc2[nH]c3ccc(O)cc3c12'] | [['[5*]N1CC[C@H](N)C1', '[14*]c1ncnc2[nH]c3ccc(O)cc3c12', ['5', '14']]] |
Clc1ccc(-c2cc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -9.999751200000002,
"LogP": 6.531700000000003,
"Molecular Weight": 420.7710000000001,
"QED": 0.508148749952613
} | C21H20Cl3N3 | ['[16*]c1ccc(Cl)cc1', '[9*]n1nc([14*])cc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCCCn1c2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c2ccnc(C)c21 | {
"ESOL (logS)": -10.916017200000002,
"LogP": 6.572520000000004,
"Molecular Weight": 434.4080000000001,
"QED": 0.19492225517846332
} | C23H19F5N2O | ['[8*]CCCC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['3', '16']], ['[8*]CCCC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['8', '16']]] |
CCn1cnc2ccc3nc(C(=N)OCc4ccccc4)sc3c2c1=O | {
"ESOL (logS)": -6.779476100000002,
"LogP": 3.5682700000000027,
"Molecular Weight": 364.43000000000006,
"QED": 0.44333468537771836
} | C19H16N4O2S | ['[8*]CC', '[3*]OC(=N)c1nc2ccc3ncn([9*])c(=O)c3c2s1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC(=N)c1nc2ccc3ncn([9*])c(=O)c3c2s1', '[4*]C[8*]', ['3', '4']], ['[8*]CC', '[3*]OC(=N)c1nc2ccc3ncn([9*])c(=O)c3c2s1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1cccc(NC(=O)Nc2ccc3snnc3c2)c1 | {
"ESOL (logS)": -5.7634718,
"LogP": 3.5379000000000014,
"Molecular Weight": 312.35400000000004,
"QED": 0.7245055063206921
} | C15H12N4O2S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2snnc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2snnc2c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCCCCn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O | {
"ESOL (logS)": -6.3989026,
"LogP": 2.13804,
"Molecular Weight": 318.37700000000007,
"QED": 0.6755179781788632
} | C16H22N4O3 | ['[8*]CCCCCC', '[9*]n1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O'] | [['[8*]CCCCCC', '[9*]n1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O', ['8', '9']]] |
CCOC(=O)C(C(=O)OCC)=C1NC2(c3ccccc3Nc3ccc(C)cc32)C(C(=O)OC)S1 | {
"ESOL (logS)": -8.018054200000002,
"LogP": 3.511420000000001,
"Molecular Weight": 482.5580000000002,
"QED": 0.2178422814246813
} | C25H26N2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C([1*])=O)=C1NC2(c3ccccc3Nc3ccc(C)cc32)C([13*])S1', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C(C([1*])=O)=C1NC2(c3ccccc3Nc3ccc(C)cc32)C([13*])S1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C([1*])=O)=C1NC2(c3ccccc3Nc3ccc(C)cc32)C([13*])S1', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[1*... |
NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1Cl | {
"ESOL (logS)": -5.3938104,
"LogP": 2.8303000000000003,
"Molecular Weight": 292.697,
"QED": 0.9128054325149992
} | C14H10ClFN2O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1ccc(SCCC(=O)NCC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -7.6822774,
"LogP": 1.8720199999999998,
"Molecular Weight": 292.40400000000005,
"QED": 0.7543800885480034
} | C15H20N2O2S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Cc1nc(-c2ccc(CCNC(=O)Nc3ccncc3)cc2)cs1 | {
"ESOL (logS)": -7.685266800000001,
"LogP": 3.877720000000002,
"Molecular Weight": 338.43600000000004,
"QED": 0.7417734579766824
} | C18H18N4OS | ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(NC(=O)NCC(C)(C)N1CCOCC1)c1cccs1 | {
"ESOL (logS)": -6.4730292,
"LogP": 2.2191,
"Molecular Weight": 311.45099999999996,
"QED": 0.8765188138758756
} | C15H25N3O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)C1CCCc2c(-c3cc4ccccc4[nH]3)n[nH]c21 | {
"ESOL (logS)": -4.279868199999999,
"LogP": 2.4631999999999996,
"Molecular Weight": 280.331,
"QED": 0.6729994403193903
} | C16H16N4O | ['[14*]c1n[nH]c2c1CCCC2C(N)=O', '[14*]c1cc2ccccc2[nH]1'] | [['[14*]c1n[nH]c2c1CCCC2C(N)=O', '[14*]c1cc2ccccc2[nH]1', ['14', '14']]] |
NC(=O)c1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl | {
"ESOL (logS)": -10.1954784,
"LogP": 4.261800000000002,
"Molecular Weight": 486.8620000000002,
"QED": 0.43039657687772703
} | C23H17ClF2N4O4 | ['[6*]C(N)=O', '[14*]c1nccc([16*])c1Cl', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[14... |
CCOC(=O)c1ccc2c(c1)n(CC(=O)OC)c(=O)c(=O)n2CC | {
"ESOL (logS)": -5.420497600000001,
"LogP": 0.5327999999999999,
"Molecular Weight": 334.3280000000001,
"QED": 0.5845091448976006
} | C16H18N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(=O)c(=O)n([9*])c2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(=O)n([9*])c2cc([16*])ccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c(=O)n([9*])c2cc([16*])ccc21', ['8', '9']], ['[8*]CC', '[9*]n1c(=O)c(=O)n([9*])c2cc([16*])... |
Cc1c(C(=O)NC(C(N)=O)C(C)C)cnn1-c1ccncc1 | {
"ESOL (logS)": -5.4600846,
"LogP": 0.8154199999999991,
"Molecular Weight": 301.35,
"QED": 0.8527536951332021
} | C15H19N5O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2n1COP(=O)([O-])O.[Na+] | {
"ESOL (logS)": -5.765510000000001,
"LogP": -0.9764999999999995,
"Molecular Weight": 445.27500000000015,
"QED": 0.2802406777023541
} | C17H14FN3NaO7P | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[8*]COP(=O)([O-])O', '[Na+]'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[6*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]COP(=O)([O-])O', '[9*]n1c([14*])nc2cc([16*])cc... |
CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1 | {
"ESOL (logS)": -8.4090306,
"LogP": 1.7893000000000003,
"Molecular Weight": 309.318,
"QED": 0.31425095059729613
} | C15H19NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C([1*])=O)C([8*])C[N+](=O)[O-]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C([1*])=O)C([8*])C[N+](=O)[O-]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C([1*])=O)C([8*])C[N+](=O)[O-]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(C([1*])=O)C([8*])C[N+](=O)[O-]', '[16*]c1ccccc1', ['8', '16']]] |
Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4cccc5cnccc45)nn23)c1 | {
"ESOL (logS)": -7.404648600000002,
"LogP": 6.028200000000002,
"Molecular Weight": 432.7230000000001,
"QED": 0.3196320675886321
} | C18H8Cl3N5S | ['[16*]c1cc(Cl)cc(Cl)c1Cl', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc2cnccc12'] | [['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cc(Cl)cc(Cl)c1Cl', ['14', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc2cnccc12', ['14', '16']]] |
CC(C)(C)OC(=O)N1CCC(Sc2ccncc2)C1 | {
"ESOL (logS)": -4.799789600000002,
"LogP": 3.1831000000000023,
"Molecular Weight": 280.39300000000003,
"QED": 0.8341514179373534
} | C14H20N2O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[11*]S[11*]', '[5*]N1CCC([15*])C1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc3)cnc2n1 | {
"ESOL (logS)": -7.225560600000001,
"LogP": -0.44300000000000006,
"Molecular Weight": 462.36300000000017,
"QED": 0.21021285422844627
} | C17H19N8O6P | ['[14*]c1cnc2nc(N)nc(N)c2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CP(=O)(O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(CP(=O)(O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2nc(N)nc(N)c2n1', ['8', '14']]] |
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(C)=O)coc3c2C)OC1(C)C | {
"ESOL (logS)": -5.425499400000001,
"LogP": 1.31032,
"Molecular Weight": 407.4190000000002,
"QED": 0.6922961995098087
} | C20H25NO8 | ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', '[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(=O)c([16*])coc2c1C', ['5', '16... |
CC1=NC(=O)[C@@H](CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C(C)=N1 | {
"ESOL (logS)": -7.5462168,
"LogP": 1.7243,
"Molecular Weight": 415.46900000000016,
"QED": 0.7655467439513605
} | C21H26FN5O3 | ['[15*][C@@H]1C(=O)N=C(C)N=C1C', '[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*][C@@H]1C(=O)N=C(C)N=C1C', ['8', '15']]] |
COc1ccc(CCn2c(C)c(C)c(C#N)c2N)cc1 | {
"ESOL (logS)": -5.9103332,
"LogP": 2.8101200000000004,
"Molecular Weight": 269.34799999999996,
"QED": 0.9278527178859468
} | C16H19N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1c(C)c(C)c(C#N)c1N'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1c(C)c(C)c(C#N)c1N', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cl.c1ccc(N2CCN(CCOc3ccc4c(c3)OCO4)CC2)cc1 | {
"ESOL (logS)": -7.373716400000002,
"LogP": 3.038100000000001,
"Molecular Weight": 362.85700000000014,
"QED": 0.8163348981746791
} | C19H23ClN2O3 | ['Cl', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CC[NH2+][C@@]1(C(N)=O)CC[C@@H](S[C@@H](C)CCO)C1 | {
"ESOL (logS)": -6.1505002,
"LogP": -0.14959999999999968,
"Molecular Weight": 261.411,
"QED": 0.5961294802928079
} | C12H25N2O2S+ | ['[4*]CC', '[5*][NH2+][5*]', '[15*][C@@H]1CCC([15*])([15*])C1', '[6*]C(N)=O', '[11*]S[11*]', '[4*][C@@H](C)CCO'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[15*][C@@H]1CCC([15*])([15*])C1', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H](C)CCO', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[15*][C@@H]1CCC([15*])([15*])C1', ['6', '15']], ['[11*]S[11*]', '[15*][C@@H]1CCC([15*])([15*])C1', ['11', '15']]] |
CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F | {
"ESOL (logS)": -8.159797800000003,
"LogP": 3.7637000000000027,
"Molecular Weight": 415.91400000000027,
"QED": 0.7941496095006554
} | C19H23ClFNO4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])cc1F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1F', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])cc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CC(=O)N1CCc2cc(C(=O)NC(Cc3ccccc3)C3CC3)ccc21 | {
"ESOL (logS)": -7.6107862000000015,
"LogP": 3.346700000000002,
"Molecular Weight": 348.44600000000014,
"QED": 0.9007923223717177
} | C22H24N2O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[4*]C([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -5.952373,
"LogP": 2.4603,
"Molecular Weight": 322.32,
"QED": 0.690134655531069
} | C18H14N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[9*]n1nc([14*])ccc1=O', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['9', '16']]] |
Oc1c2nc3ccc(Br)cc3c-2ncn1Cc1ccncc1 | {
"ESOL (logS)": -5.298134000000001,
"LogP": 3.4475000000000025,
"Molecular Weight": 355.19500000000005,
"QED": 0.5983020691783474
} | C16H11BrN4O | ['[9*]n1cnc2c3cc(Br)ccc3nc-2c1O', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[8*]C[8*]', '[9*]n1cnc2c3cc(Br)ccc3nc-2c1O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C/C=C/c1ccccc1 | {
"ESOL (logS)": -10.251900000000003,
"LogP": 3.187400000000002,
"Molecular Weight": 464.49000000000024,
"QED": 0.6478738775961331
} | C22H22F2N2O5S | ['[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[3*]OC(F)F', '[1*]C(=O)CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC=[7*]', '[5*]N1CCC1([13*])C', ['1', '5']], ['[3*]OC(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[1*]C(=O)CC=[7*]', '[7*]=Cc1ccccc1', ['7... |
Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC(=O)N2 | {
"ESOL (logS)": -6.793702000000002,
"LogP": 4.087120000000004,
"Molecular Weight": 401.42200000000014,
"QED": 0.5284939210962286
} | C23H19N3O4 | ['[5*]N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
O=S(=O)(c1ccc(Cl)cc1)c1ccc(NC2CC2)nn1 | {
"ESOL (logS)": -5.922996600000001,
"LogP": 2.5371000000000006,
"Molecular Weight": 309.7780000000001,
"QED": 0.9393451836713526
} | C13H12ClN3O2S | ['[14*]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)nn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)nn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
C[C@@H](C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccsc1 | {
"ESOL (logS)": -5.5577776,
"LogP": 2.712600000000001,
"Molecular Weight": 320.4579999999999,
"QED": 0.8590071325903185
} | C17H24N2O2S | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[16*]c1ccsc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)[C@@H]([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
Cn1cc(C2CCCN2C(=O)Cn2c(=O)oc3ccccc32)cn1 | {
"ESOL (logS)": -4.7531782,
"LogP": 1.6917000000000002,
"Molecular Weight": 326.356,
"QED": 0.7340556536317717
} | C17H18N4O3 | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
Fc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1 | {
"ESOL (logS)": -4.6752178,
"LogP": 3.156500000000001,
"Molecular Weight": 284.294,
"QED": 0.7850554882404278
} | C15H13FN4O | ['[16*]c1ccc(F)cc1', '[13*]C1CC(c2ccco2)n2ncnc2N1'] | [['[13*]C1CC(c2ccco2)n2ncnc2N1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC(=O)N1CCC(C(=O)NCc2ccnn2C)(c2ccccc2)CC1 | {
"ESOL (logS)": -5.5991054,
"LogP": 1.6165999999999994,
"Molecular Weight": 340.4270000000001,
"QED": 0.9195415663332472
} | C19H24N4O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)(C)NC(=O)CNS(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -4.899513799999999,
"LogP": 1.0186999999999995,
"Molecular Weight": 288.344,
"QED": 0.8682682692252806
} | C12H17FN2O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']]] |
CCc1onc(C)c1NC(=O)CO[C@H]1CCCC[C@H]1C | {
"ESOL (logS)": -6.888190200000001,
"LogP": 3.079220000000002,
"Molecular Weight": 280.36799999999994,
"QED": 0.8998622628038775
} | C15H24N2O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1CCCC[C@H]1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CCCC[C@H]1C', ['3', '15']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
Cc1nc(CNc2cc(NC(=O)OC(C)(C)C)ccc2F)oc1C | {
"ESOL (logS)": -7.182823000000002,
"LogP": 4.389640000000003,
"Molecular Weight": 335.379,
"QED": 0.8663882158219823
} | C17H22FN3O3 | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['... |
COc1cc2ncc3n[nH]c(-c4ccc(C#N)c(-c5ccccc5)c4)c3c2cc1OC | {
"ESOL (logS)": -8.284366400000003,
"LogP": 5.333980000000004,
"Molecular Weight": 406.44500000000016,
"QED": 0.43582228898432557
} | C25H18N4O2 | ['[3*]OC', '[14*]c1[nH]nc2cnc3cc([16*])c([16*])cc3c12', '[16*]c1ccc(C#N)c([16*])c1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[14*]c1[nH]nc2cnc3cc([16*])c([16*])cc3c12', ['3', '16']], ['[3*]OC', '[14*]c1[nH]nc2cnc3cc([16*])c([16*])cc3c12', ['3', '16']], ['[14*]c1[nH]nc2cnc3cc([16*])c([16*])cc3c12', '[16*]c1ccc(C#N)c([16*])c1', ['14', '16']], ['[16*]c1ccc(C#N)c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CC1CC(C)CN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)C1 | {
"ESOL (logS)": -4.729944800000002,
"LogP": 3.6998000000000024,
"Molecular Weight": 325.33400000000006,
"QED": 0.8689466362155173
} | C16H18F3N3O | ['[5*]N1CC(C)CC(C)C1', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']]] |
COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C)c5C)n4ccn3n2)cc1 | {
"ESOL (logS)": -9.301142600000002,
"LogP": 4.400240000000002,
"Molecular Weight": 458.54700000000014,
"QED": 0.3797378449558062
} | C24H22N6O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c3nnc([14*])n3ccn2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc2c3nnc([14*])n3ccn2n1', ['11', '14']], ['[14*]c1cc2c3nnc([14*])n3ccn2n1', '[16*]c1ccc([16*])cc1', ['14... |
N=C(N)NCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -16.693170000000002,
"LogP": 0.9583400000000002,
"Molecular Weight": 642.8090000000003,
"QED": 0.05433828300721653
} | C34H46N10O3 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4... |
COc1cc(-c2nc(-c3cc(C)nc(C(F)F)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F | {
"ESOL (logS)": -9.871335200000004,
"LogP": 5.796320000000004,
"Molecular Weight": 485.4280000000002,
"QED": 0.4291610587001924
} | C23H21F6N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', '[14*]c1cc([16*])cc(C)n1', '[8*]C(F)F', '[8*]CF', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CF', '[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', ['8', '13']], ['[8*]C(F)F', '[14*]c1cc([16*])cc(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', '[16*]c1ccc([16*])c([16*])c1', ['14'... |
COC(=O)C1C2CC[C@@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C | {
"ESOL (logS)": -8.344921600000003,
"LogP": 4.095100000000003,
"Molecular Weight": 401.4530000000001,
"QED": 0.7076109794954798
} | C23H25F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1C2CC[C@@H](C[C@@H]1[15*])N2C', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1C2CC[C@@H](C[C@@H]1[15*])N2C', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1C2CC[C@@H](C[C@@H]1[15*])N2C', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ... |
O=C(C1COc2ccccc2O1)N1CCN(Cc2ccon2)CC1 | {
"ESOL (logS)": -4.4360512000000005,
"LogP": 1.1588,
"Molecular Weight": 329.35600000000005,
"QED": 0.8416698316931047
} | C17H19N3O4 | ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O | {
"ESOL (logS)": -4.819429599999999,
"LogP": 1.96732,
"Molecular Weight": 298.39,
"QED": 0.9410470729939963
} | C17H22N4O | ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']]] |
CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1C(F)(F)F | {
"ESOL (logS)": -11.023266200000004,
"LogP": 5.6257000000000055,
"Molecular Weight": 460.49600000000015,
"QED": 0.42754365105758874
} | C25H27F3N2O3 | ['[8*]CC(C)C', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2[nH]c3c(c2c1)CCNC3CC(=O)O', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c3c(c2c1)CCNC3CC(=O)O', ['3', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1 | {
"ESOL (logS)": -13.275575200000002,
"LogP": 4.747020000000004,
"Molecular Weight": 467.57300000000015,
"QED": 0.2760946354036195
} | C28H29N5O2 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1c... |
Cc1cc(C)n(C2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 | {
"ESOL (logS)": -4.762806600000001,
"LogP": 2.8489200000000015,
"Molecular Weight": 308.38500000000005,
"QED": 0.8567498780767706
} | C18H20N4O | ['[9*]n1nc(C)cc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
O=C(O)/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)CNC3=O | {
"ESOL (logS)": -6.766579400000003,
"LogP": 3.865700000000004,
"Molecular Weight": 451.48200000000026,
"QED": 0.3630327066264976
} | C27H21N3O4 | ['[7*]=CC(=O)O', '[7*]=Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC([15*])C5)CNC3=O', '[8*]CO'] | [['[7*]=CC(=O)O', '[7*]=Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC([15*])C5)CNC3=O', ['7', '7']], ['[8*]CO', '[7*]=Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC([15*])C5)CNC3=O', ['8', '15']]] |
Cc1noc(C)c1COc1ncnc2sccc12 | {
"ESOL (logS)": -5.095435400000001,
"LogP": 2.875140000000001,
"Molecular Weight": 261.30600000000004,
"QED": 0.7251127734745735
} | C12H11N3O2S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCn1cc(-c2ccc(OC)cc2)c2c(N)ncnc21 | {
"ESOL (logS)": -5.034254,
"LogP": 2.7089999999999996,
"Molecular Weight": 268.32,
"QED": 0.7927890194915251
} | C15H16N4O | ['[8*]CC', '[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[9*]n1cc([16*])c2c(N)ncnc21', ['8', '9']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(Nc1ccc(C[C@H](NC(=O)C2(CCN3CCOCC3)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -13.122851800000005,
"LogP": 4.640300000000004,
"Molecular Weight": 562.4940000000003,
"QED": 0.3896585421068777
} | C28H33Cl2N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[4*]CC[8*]', '[5*]N1CCOCC1', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1... |
CCCn1nccc1C(=O)NC(C)C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.919831600000001,
"LogP": 1.4239,
"Molecular Weight": 292.3830000000001,
"QED": 0.8923070815128433
} | C15H24N4O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
C=CC[C@H](NC(=O)CCC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C | {
"ESOL (logS)": -13.902987600000003,
"LogP": 1.9094000000000009,
"Molecular Weight": 509.68800000000033,
"QED": 0.26494447358306056
} | C27H47N3O6 | ['[1*]C(=O)[C@@H]([4*])CC=C', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H](O)[C@@H](O)CC(C)C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC=C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@@H](O)[C@@H](O)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@@H](O)[C... |
N#CC1CC=NN1C(=O)CNC1CCCC1 | {
"ESOL (logS)": -3.491905599999999,
"LogP": 0.6288799999999994,
"Molecular Weight": 220.27599999999995,
"QED": 0.7580594146431622
} | C11H16N4O | ['[4*]CC(=O)N1N=CCC1C#N', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[4*]CC(=O)N1N=CCC1C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
O=C(c1ccccc1)c1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -6.220646400000001,
"LogP": 3.1624000000000008,
"Molecular Weight": 262.312,
"QED": 0.6768584607856077
} | C17H14N2O | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-n2nc(C(=O)N3CC(=O)Nc4cnccc43)cc2C)cc1 | {
"ESOL (logS)": -4.642058800000001,
"LogP": 2.48304,
"Molecular Weight": 347.3780000000001,
"QED": 0.7722322092862156
} | C19H17N5O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N1CC(=O)Nc2cnccc21'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2cnccc21', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CC(C)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | {
"ESOL (logS)": -4.9786334,
"LogP": 2.338,
"Molecular Weight": 275.75699999999995,
"QED": 0.9208488878174245
} | C11H14ClNO3S | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cc(S(C)(=O)=O)ccc1Cl'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(S(C)(=O)=O)ccc1Cl', ['5', '16']]] |
C[C@@H]1CO[C@H](c2ccccc2Cl)CN1Cc1cnnn1C | {
"ESOL (logS)": -5.1633564,
"LogP": 2.4305000000000003,
"Molecular Weight": 306.79699999999997,
"QED": 0.873349204322479
} | C15H19ClN4O | ['[5*]N1C[C@@H]([13*])OC[C@H]1C', '[16*]c1ccccc1Cl', '[4*]C[8*]', '[14*]c1cnnn1C'] | [['[4*]C[8*]', '[5*]N1C[C@@H]([13*])OC[C@H]1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnnn1C', ['8', '14']], ['[5*]N1C[C@@H]([13*])OC[C@H]1C', '[16*]c1ccccc1Cl', ['13', '16']]] |
Cc1ccccc1C(c1cccc(C)c1C)[S+]([O-])CCN1CCC[C@@H](C(=O)O)C1.Cl | {
"ESOL (logS)": -10.487339600000004,
"LogP": 4.668360000000004,
"Molecular Weight": 450.04400000000027,
"QED": 0.6236908015911873
} | C24H32ClNO3S | ['[16*]c1ccccc1C', '[4*]CC[S+]([O-])C([8*])[8*]', '[16*]c1cccc(C)c1C', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(=O)O', 'Cl'] | [['[4*]CC[S+]([O-])C([8*])[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[4*]CC[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]CC[S+]([O-])C([8*])[8*]', '[16*]c1cccc(C)c1C', ['8', '16']]] |
CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1 | {
"ESOL (logS)": -7.046443999999999,
"LogP": 2.0839,
"Molecular Weight": 266.385,
"QED": 0.7999662567387789
} | C15H26N2O2 | ['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1ccc2nc3ccccc3c(NC(=S)NCC3CCCO3)c2c1 | {
"ESOL (logS)": -7.115398800000002,
"LogP": 3.862000000000002,
"Molecular Weight": 367.4740000000002,
"QED": 0.5394126977605416
} | C20H21N3O2S | ['[3*]OC', '[16*]c1ccc2nc3ccccc3c([16*])c2c1', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]OC', '[16*]c1ccc2nc3ccccc3c([16*])c2c1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2nc3ccccc3c([16*])c2c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -4.315766999999999,
"LogP": 1.2207999999999999,
"Molecular Weight": 282.36499999999995,
"QED": 0.906203983149995
} | C13H18N2O3S | ['[5*]NC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 | {
"ESOL (logS)": -8.862302600000003,
"LogP": 1.1746000000000012,
"Molecular Weight": 455.5330000000003,
"QED": 0.5408410739909356
} | C20H29N3O7S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']],... |
Cc1cc(-c2cc(O)n(-c3ccccc3)n2)n(C)n1 | {
"ESOL (logS)": -3.9413132,
"LogP": 2.2868199999999996,
"Molecular Weight": 254.29300000000003,
"QED": 0.7629899057735283
} | C14H14N4O | ['[14*]c1cc(C)nn1C', '[9*]n1nc([14*])cc1O', '[16*]c1ccccc1'] | [['[9*]n1nc([14*])cc1O', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1cc(C)nn1C', '[9*]n1nc([14*])cc1O', ['14', '14']]] |
NC(=O)C1CCCCN1C(=O)COC(=O)c1ccco1 | {
"ESOL (logS)": -4.3325000000000005,
"LogP": 0.3028000000000002,
"Molecular Weight": 280.28000000000003,
"QED": 0.7990349081319829
} | C13H16N2O5 | ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COC(=O)[C@]1(Cc2ccccc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1 | {
"ESOL (logS)": -7.988831600000001,
"LogP": 2.828000000000001,
"Molecular Weight": 353.4180000000001,
"QED": 0.5918964759019228
} | C21H23NO4 | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@@H](C)C1([13*])[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@@H](C)C1([13*])[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)[C@@H](C)C1([13*])[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)[C@@H](C)C1([13*])[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cc... |
Cc1cccc(S(=O)(=O)[C@H](C)C(=O)Nc2cc(F)ccc2F)c1 | {
"ESOL (logS)": -6.576746200000002,
"LogP": 3.0741200000000015,
"Molecular Weight": 339.36300000000006,
"QED": 0.9310073018365751
} | C16H15F2NO3S | ['[1*]C(=O)[C@@H](C)S(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)[C@@H](C)S(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
CSc1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N | {
"ESOL (logS)": -6.506342300000002,
"LogP": 3.1434700000000015,
"Molecular Weight": 342.2510000000001,
"QED": 0.8381349361585377
} | C14H13Cl2N3OS | ['[11*]SC', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C[8*]', '[9*]n1cc(Cl)cc([16*])c1=N', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1cc(Cl)cc([16*])c1=N', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc(Cl)cc([16*])c1=N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccc(Cl)cc1[16*]', ['11', '16']]] |
Fc1ccc(-n2c(-c3c(-c4ccc(Br)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1 | {
"ESOL (logS)": -13.217466399999996,
"LogP": 9.923199999999992,
"Molecular Weight": 584.4920000000003,
"QED": 0.21470663107758298
} | C35H23BrFN3 | ['[16*]c1ccc(F)cc1', '[9*]n1c([14*])nc([14*])c1[14*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['14', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(Br)cc1', ['14', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '... |
O=C(NC1CCSc2ccccc21)C1CC=CCC1 | {
"ESOL (logS)": -5.145566200000002,
"LogP": 3.6960000000000024,
"Molecular Weight": 273.4010000000001,
"QED": 0.8325338704055852
} | C16H19NOS | ['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O | {
"ESOL (logS)": -26.35288719999999,
"LogP": 2.910399999999993,
"Molecular Weight": 1392.796,
"QED": 0.06621837664277483
} | C74H113N13O13 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=... |
CC1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"ESOL (logS)": -5.1314042,
"LogP": 1.7071,
"Molecular Weight": 428.37600000000015,
"QED": 0.6455824842383326
} | C20H17FN4O6 | ['[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', '[5*]N1CCn2cc([14*])nc2C1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[5*]N1CCn2cc([14*])nc2C1', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCn2cc([14*])nc2C1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', ['6', '16']]] |
Cc1ncccc1OCCOc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.781208,
"LogP": 2.73252,
"Molecular Weight": 298.342,
"QED": 0.8622531235270773
} | C17H18N2O3 | ['[16*]c1cccnc1C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']]] |
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(C(F)F)ccnc32)CC1 | {
"ESOL (logS)": -7.475969600000004,
"LogP": 5.825400000000005,
"Molecular Weight": 432.89800000000025,
"QED": 0.5995912280762068
} | C23H23ClF2N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2c([16*])ccnc21', '[8*]C(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2c([16*])ccnc21', ['7', '7']], ['[8*]C(F)F', '[7*]=C1c2ccc(Cl)cc2CCc2c([16*])ccnc21', ['8', '16']]] |
Cc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.412797000000002,
"LogP": 3.261820000000001,
"Molecular Weight": 434.49200000000025,
"QED": 0.6143093930304306
} | C25H26N2O5 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', 'O=C(O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(c1ccc(F)c(F)c1)N(C)C(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -7.638077400000001,
"LogP": 2.389500000000001,
"Molecular Weight": 341.40200000000016,
"QED": 0.8083268087754947
} | C17H25F2N3O2 | ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc([18F])c4ccccc4n3)cc2)n1 | {
"ESOL (logS)": -9.160322615600002,
"LogP": 5.415400000000004,
"Molecular Weight": 409.4549380000001,
"QED": 0.38918156418817285
} | C25H19FN4O | ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([18F])c2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([18F])c2ccccc2n1', ['8', '14']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CCc1onc(C)c1NC(=O)C1CCN(c2nc(C)cs2)CC1 | {
"ESOL (logS)": -6.405786200000001,
"LogP": 3.165440000000002,
"Molecular Weight": 334.44500000000005,
"QED": 0.9297032519467768
} | C16H22N4O2S | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CCn1cc(Br)cc1C(=O)NCc1cccc(C)c1 | {
"ESOL (logS)": -6.804171200000001,
"LogP": 3.5089200000000016,
"Molecular Weight": 321.218,
"QED": 0.9185926866111301
} | C15H17BrN2O | ['[8*]CC', '[9*]n1cc(Br)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1cc(Br)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C(Cc1csc2ccccc12)N1CCCC1Cn1cccn1 | {
"ESOL (logS)": -6.6525544000000005,
"LogP": 3.331500000000001,
"Molecular Weight": 325.437,
"QED": 0.7377856077909632
} | C18H19N3OS | ['[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
CC1Oc2ccccc2OC1C(=O)Nc1ccncc1 | {
"ESOL (logS)": -4.082403599999999,
"LogP": 2.2485999999999997,
"Molecular Weight": 270.28799999999995,
"QED": 0.9088451162993464
} | C15H14N2O3 | ['[13*]C1Oc2ccccc2OC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Oc2ccccc2OC1C', ['6', '13']]] |
Cc1cc(C)n(CC2CCCCN2C(=O)c2cnc3ccccc3n2)n1 | {
"ESOL (logS)": -5.873480800000001,
"LogP": 3.138040000000002,
"Molecular Weight": 349.43800000000005,
"QED": 0.7286140305012494
} | C20H23N5O | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(CC(C)C)CC(C)C)c12 | {
"ESOL (logS)": -8.601661000000002,
"LogP": 3.9083200000000033,
"Molecular Weight": 342.4870000000001,
"QED": 0.7996068219957232
} | C20H30N4O | ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', ['6', '16']], ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[15*]C1CC1', ['14', '15']]] |
CC(=O)NCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 | {
"ESOL (logS)": -6.7778719999999995,
"LogP": 1.7164999999999997,
"Molecular Weight": 292.33500000000004,
"QED": 0.7817955534577508
} | C15H20N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '1... |
CC(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccco1 | {
"ESOL (logS)": -5.296933600000001,
"LogP": 1.3015,
"Molecular Weight": 334.35300000000007,
"QED": 0.9089064290160807
} | C15H14N2O5S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -9.051045200000004,
"LogP": 4.701500000000005,
"Molecular Weight": 334.3710000000001,
"QED": 0.6638408865122268
} | C21H18O4 | ['[3*]OCOC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]OCOC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CNc1nc(CN2C[C@@H](NC(C)=O)[C@H](c3ccc(C)o3)C2)cs1 | {
"ESOL (logS)": -6.4654606,
"LogP": 2.19032,
"Molecular Weight": 334.4450000000001,
"QED": 0.8770139389565492
} | C16H22N4O2S | ['[5*]NC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[5*]N[5*]', '[1*]C(C)=O', '[14*]c1ccc(C)o1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1ccc(C)o1', '[5*]N1C[C@@H]([15*])[C@H]([... |
CCN(CCO)C(=O)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -5.7823088,
"LogP": 1.5310999999999997,
"Molecular Weight": 259.309,
"QED": 0.8552211808983737
} | C14H17N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1 | {
"ESOL (logS)": -11.492146000000004,
"LogP": 4.1483000000000025,
"Molecular Weight": 447.5350000000003,
"QED": 0.5327422278347147
} | C26H29N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn(C)c1', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[3*]OC', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC(=O)O', '[1... |
CN(CC1CCCCO1)S(=O)(=O)c1ccccc1C#N | {
"ESOL (logS)": -5.4622956,
"LogP": 1.74788,
"Molecular Weight": 294.3760000000001,
"QED": 0.8479178909987227
} | C14H18N2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
COc1cc(C2=NOC(COCc3cn(Cc4cc(C)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC | {
"ESOL (logS)": -12.166623600000003,
"LogP": 2.6020200000000004,
"Molecular Weight": 538.6050000000004,
"QED": 0.36083752509581846
} | C27H34N6O6 | ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NO1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1ncc(C)cc1[16*]', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NO1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NO1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NO1', ['3', '16']], ['[5*]N1CCOCC1', '[1... |
CCOC(=O)CC(C)C1(C(=O)OC)CCCC1=O | {
"ESOL (logS)": -5.736550599999999,
"LogP": 1.4881,
"Molecular Weight": 256.29799999999994,
"QED": 0.5502743313493543
} | C13H20O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([8*])C', '[15*]C1([15*])CCCC1=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)CC([8*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1=O', ['6', '15']], ['[1*]C(=O)CC([8*])C', '[15*]C1([15*])CCCC1=O', ['8', '15']]] |
CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccc(C)cc1 | {
"ESOL (logS)": -9.151788000000003,
"LogP": 4.128620000000004,
"Molecular Weight": 419.4770000000002,
"QED": 0.658581126270405
} | C25H25NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c... |
Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC5(CC4)OCCO5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1 | {
"ESOL (logS)": -15.919374000000008,
"LogP": 7.205840000000008,
"Molecular Weight": 622.8540000000004,
"QED": 0.17298769861030194
} | C39H50N4O3 | ['[16*]c1cc(C)cc(C)c1', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[1*]C(=O)C([8*])(C)C', '[5*]N1CCC2(CC1)OCCO2', '[4*]C[C@H]([8*])C', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[4*]C[C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])(C)C', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16']], ['[4*]C[C@H]([8*])C', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16']], ['[4*]CCCC[8*]', ... |
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