smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CNc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.126905000000004,
"LogP": 6.923200000000004,
"Molecular Weight": 538.5950000000003,
"QED": 0.18057775303990942
} | C28H25F3N4O2S | ['[5*]NC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])s1', '[14*]c1nc2ccccc2[nH]1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[14*]c1nc2ccccc2[nH]1', ['14', '14']], ['[14*]c1ccc([14*])s1'... |
CCC(Oc1cc(-c2nccs2)ccc1N)C(=O)OC | {
"ESOL (logS)": -6.605933000000001,
"LogP": 2.7227000000000006,
"Molecular Weight": 292.36000000000007,
"QED": 0.6771906666557552
} | C14H16N2O3S | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1ccc(N)c([16*])c1', '[14*]c1nccs1', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[14*]c1nccs1', '[16*]c1ccc(N)c([16*])c1', ['14', '16']]] |
O=C(O[C@@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H]1O)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -6.665038800000001,
"LogP": 0.4425999999999995,
"Molecular Weight": 616.4840000000004,
"QED": 0.1038926954338532
} | C28H24O16 | ['[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', '[8*]CO', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)... |
COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O | {
"ESOL (logS)": -12.941602200000004,
"LogP": -1.421399999999997,
"Molecular Weight": 754.6910000000005,
"QED": 0.07649514077956507
} | C34H42O19 | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@H]1OC([13*])([13*])[C@@H]([15*])[C@@H]1O', '[8*]CO', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]OC', '[3*]... | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC([13*])([13*])[C@@H]([15*])[C@@H]1O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC... |
CC(Sc1nnc(CCc2ccccc2)o1)C(F)(F)F | {
"ESOL (logS)": -7.605941200000001,
"LogP": 3.897700000000002,
"Molecular Weight": 302.32099999999997,
"QED": 0.7853003597069753
} | C13H13F3N2OS | ['[4*]C(C)C(F)(F)F', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C(C)C(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCOP(=O)([O-])Cn1cnc(-c2cccc(-c3cccc(C(=O)Nc4ncnc5nc[nH]c45)c3)c2)c1.[Na+] | {
"ESOL (logS)": -8.724607200000001,
"LogP": 0.6870999999999999,
"Molecular Weight": 525.4410000000001,
"QED": 0.22189616894496264
} | C24H21N7NaO4P | ['[4*]CC', '[3*]OP(=O)([O-])C[8*]', '[9*]n1cnc([14*])c1', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2nc[nH]c12', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)([O-])C[8*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncnc2nc[nH]c12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[3*]OP(=O)([O-])C[8*]', '[9*]n1cnc([14*])c1', ['8', '9']], ['[9*]n1cnc([14*])c1', '[16*]c1cccc([16*])c1', ['14', '1... |
COC(=O)CC1Oc2ccccc2N(CCc2ccc(F)cc2)C1=O | {
"ESOL (logS)": -7.121859800000001,
"LogP": 2.725500000000001,
"Molecular Weight": 343.35400000000004,
"QED": 0.7835572215300989
} | C19H18FNO4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[8*]CCN1C(=O)C([13*])Oc2ccccc21', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[8*]CCN1C(=O)C([13*])Oc2ccccc21', ['8', '13']], ['[8*]CCN1C(=O)C([13*])Oc2ccccc21', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NCCS(=O)(=O)CCOc1ccc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1 | {
"ESOL (logS)": -10.012098000000005,
"LogP": 3.923600000000003,
"Molecular Weight": 491.6500000000004,
"QED": 0.5774581065884073
} | C26H37NO6S | ['[4*]CCS(=O)(=O)CCN', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3'] | [['[3*]O[3*]', '[4*]CCS(=O)(=O)CCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*][C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Nc1nccc(CCc2ccccc2)n1 | {
"ESOL (logS)": -4.1931134,
"LogP": 1.844,
"Molecular Weight": 199.25700000000003,
"QED": 0.8202355621768728
} | C12H13N3 | ['[14*]c1ccnc(N)n1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[14*]c1ccnc(N)n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)cc1 | {
"ESOL (logS)": -8.891089200000003,
"LogP": 4.401000000000004,
"Molecular Weight": 317.81600000000003,
"QED": 0.7899248348339886
} | C18H20ClNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['... |
COc1cc(N2CCC(N(C)Cc3c(F)cccc3Cl)CC2)ncn1 | {
"ESOL (logS)": -7.600537400000002,
"LogP": 3.3785000000000025,
"Molecular Weight": 364.8520000000001,
"QED": 0.8131653510036405
} | C18H22ClFN4O | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N1CCC([15*])CC1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](F)[C@H]43)cc2o1 | {
"ESOL (logS)": -13.55246,
"LogP": 2.9240000000000004,
"Molecular Weight": 620.7000000000002,
"QED": 0.2756139620302515
} | C29H37FN4O8S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc2nc([14*])oc2c1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CO[C@H]2OC[C@H](F)[C@H]21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CO[C@H]2OC[C@H](F)[C@H]21', ['3', '15']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]',... |
Cc1ccc(F)cc1NCC(=O)NC(C)C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.502483800000001,
"LogP": 2.06322,
"Molecular Weight": 321.3960000000002,
"QED": 0.8725533683249675
} | C17H24FN3O2 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']]] |
CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3ccc(O)cc3C[C@H]21 | {
"ESOL (logS)": -4.948599800000005,
"LogP": 5.3284000000000065,
"Molecular Weight": 314.46900000000005,
"QED": 0.7011992374740832
} | C21H30O2 | ['CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3ccc(O)cc3C[C@@H]12'] | [] |
Cc1ncnc(C)c1C1NCCc2c1ccc1ccccc21 | {
"ESOL (logS)": -4.303664600000001,
"LogP": 3.481740000000002,
"Molecular Weight": 289.382,
"QED": 0.7450216748533887
} | C19H19N3 | ['Cc1ncnc(C)c1C1NCCc2c1ccc1ccccc21'] | [] |
CC(C)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C | {
"ESOL (logS)": -5.308115599999999,
"LogP": 1.7095999999999996,
"Molecular Weight": 273.3979999999999,
"QED": 0.8478445356071919
} | C13H23NO3S | ['[4*]C(C)C', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[15*]C12CCC(CC1=O)C2(C)C'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*]C12CCC(CC1=O)C2(C)C', ['8', '15']]] |
Cc1ccccc1OCC(C)NC(=O)C(C)c1c(C)nn(C)c1C | {
"ESOL (logS)": -7.903065600000001,
"LogP": 3.032560000000001,
"Molecular Weight": 329.4440000000001,
"QED": 0.8860866471967259
} | C19H27N3O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CCOC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F | {
"ESOL (logS)": -6.5526544000000015,
"LogP": 3.422900000000002,
"Molecular Weight": 321.32700000000006,
"QED": 0.8767709949545531
} | C16H17F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1CC(C(F)F)n2ncc([16*])c2N1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1CC(C(F)F)n2ncc([16*])c2N1', ['6', '16']], ['[13*]C1CC(C(F)F)n2ncc([16*])c2N1', '[16*]c1ccccc1', ['13', '16']]] |
O=S([O-])CCCCCSSc1ccc(Cl)cc1.[Na+] | {
"ESOL (logS)": -8.274056,
"LogP": 1.1337000000000002,
"Molecular Weight": 332.875,
"QED": 0.3096196118494726
} | C11H14ClNaO2S3 | ['[4*]CCCCCS(=O)[O-]', '[11*]SS[11*]', '[16*]c1ccc(Cl)cc1', '[Na+]'] | [['[4*]CCCCCS(=O)[O-]', '[11*]SS[11*]', ['4', '11']], ['[11*]SS[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
O=C(NCc1cccc(F)c1)c1c(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n(O)c1=O | {
"ESOL (logS)": -8.4376836,
"LogP": 3.2536000000000014,
"Molecular Weight": 446.4380000000001,
"QED": 0.33946500574340294
} | C24H19FN4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[... |
COc1cc(C(N)c2nc(C)cs2)ccc1O | {
"ESOL (logS)": -4.5447092,
"LogP": 2.2138200000000006,
"Molecular Weight": 250.32300000000004,
"QED": 0.8760225908429085
} | C12H14N2O2S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[8*]C([8*])N', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C([8*])N', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
O=C(OC1CCCNC1=O)c1cccc2c1OCCO2 | {
"ESOL (logS)": -3.2058272,
"LogP": 0.8931999999999993,
"Molecular Weight": 277.27600000000007,
"QED": 0.8127449478336221
} | C14H15NO5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCNC1=O', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCNC1=O', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']]] |
COc1cccc([C@H](CC(=O)Nc2cc(Cl)ccc2C)n2cccc2)c1 | {
"ESOL (logS)": -9.501290400000002,
"LogP": 5.0767200000000035,
"Molecular Weight": 368.8640000000001,
"QED": 0.659138440921715
} | C21H21ClN2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', '[9*]n1cccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)CC([8*])[8*]', '[9*]n1cccc1', ['8', '9']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1 | {
"ESOL (logS)": -10.738327600000003,
"LogP": 3.186600000000001,
"Molecular Weight": 585.6080000000004,
"QED": 0.3582314676326345
} | C29H33F2N5O6 | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', ['1', '10']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[... |
O=C(Cc1cn2cc(Cl)cc(Cl)c2n1)NCc1ccccn1 | {
"ESOL (logS)": -6.3720528000000005,
"LogP": 2.8950000000000005,
"Molecular Weight": 335.1940000000001,
"QED": 0.7975416928709204
} | C15H12Cl2N4O | ['[1*]C(=O)C[8*]', '[14*]c1cn2cc(Cl)cc(Cl)c2n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2cc(Cl)cc(Cl)c2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1cccc(COc2ccccc2C(C)=O)c1 | {
"ESOL (logS)": -7.121450200000002,
"LogP": 3.4768000000000026,
"Molecular Weight": 256.301,
"QED": 0.7682346657776101
} | C16H16O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1 | {
"ESOL (logS)": -5.6289968,
"LogP": 1.8808399999999998,
"Molecular Weight": 318.3980000000001,
"QED": 0.9017235241266102
} | C16H18N2O3S | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Nn1c2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2 | {
"ESOL (logS)": -3.0726636000000003,
"LogP": 1.885,
"Molecular Weight": 263.72799999999995,
"QED": 0.7990703551106267
} | C13H14ClN3O | ['[9*]n1c2c(n(N)c1=O)CCCC2', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1c2c(n(N)c1=O)CCCC2', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COC(=O)c1ccc(CNC(C)(C)C(=O)N(C)C)cc1F | {
"ESOL (logS)": -6.0356014,
"LogP": 1.5686999999999998,
"Molecular Weight": 296.342,
"QED": 0.8379886708223915
} | C15H21FN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])(C)C', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)cc1 | {
"ESOL (logS)": -11.561810200000005,
"LogP": 5.147420000000005,
"Molecular Weight": 508.53800000000024,
"QED": 0.17604505716354873
} | C28H24N6O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ... |
Cc1cccc2c1ccc1cc(C(C)C)c(O)cc12 | {
"ESOL (logS)": -5.232278800000002,
"LogP": 5.1304200000000035,
"Molecular Weight": 250.34099999999998,
"QED": 0.5934482028164286
} | C18H18O | ['[16*]c1cc2ccc3c(C)cccc3c2cc1O', '[8*]C(C)C'] | [['[8*]C(C)C', '[16*]c1cc2ccc3c(C)cccc3c2cc1O', ['8', '16']]] |
Cc1noc(C(C)C)c1C(=O)NCC(c1ccccc1)N(C)C | {
"ESOL (logS)": -7.883231000000001,
"LogP": 3.139120000000002,
"Molecular Weight": 315.41700000000003,
"QED": 0.8894807674533469
} | C18H25N3O2 | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CN1CCNCC1)Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 | {
"ESOL (logS)": -11.385552400000002,
"LogP": 2.4288000000000007,
"Molecular Weight": 549.5820000000002,
"QED": 0.27627488944382894
} | C28H29F2N7O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCNCC1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([8*])(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])(O)C... |
O=C(O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)c2ccccc2c1O | {
"ESOL (logS)": -7.421692000000001,
"LogP": 4.197600000000002,
"Molecular Weight": 393.42000000000013,
"QED": 0.4821109606433694
} | C21H15NO5S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])c(O)c2ccccc12', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(O)c2ccccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])c(O)c2ccccc12', ['6', '16']]] |
COc1cccc(CCCNC(=O)c2c(C)cc(C)[nH]c2=O)c1 | {
"ESOL (logS)": -7.387839199999999,
"LogP": 2.36294,
"Molecular Weight": 314.385,
"QED": 0.8041504394271054
} | C18H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)s1 | {
"ESOL (logS)": -8.301313800000003,
"LogP": 4.291320000000003,
"Molecular Weight": 374.481,
"QED": 0.8486349452712718
} | C20H23FN2O2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
CCCn1cc(NC(=O)Nc2ccc(-c3nnc(CC)o3)cc2)cn1 | {
"ESOL (logS)": -8.0985844,
"LogP": 3.549500000000002,
"Molecular Weight": 340.38700000000006,
"QED": 0.7148920365073019
} | C17H20N6O2 | ['[8*]CCC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc... |
COc1cc(F)c(F)cc1-c1nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12 | {
"ESOL (logS)": -15.320162400000008,
"LogP": 7.369500000000005,
"Molecular Weight": 639.5770000000005,
"QED": 0.15484269304012147
} | C33H26F5N3O5 | ['[3*]OC', '[16*]c1cc(F)c(F)cc1[16*]', '[9*]n1nc([14*])c2ccc([16*])cc21', '[8*]C([8*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c(F)cc1[16*]', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])C', '[9*]n1nc([14*])c2ccc([16*])cc21', ['8', '9']], ['... |
CC(NC(=O)NCC1CCCO1)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -6.302247200000001,
"LogP": 3.0183000000000018,
"Molecular Weight": 300.76099999999997,
"QED": 0.8978286279157338
} | C14H18ClFN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccc(F)c(Cl)c1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
O=C(Cc1noc2ccccc12)NCc1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -7.4374386,
"LogP": 2.3265000000000002,
"Molecular Weight": 347.378,
"QED": 0.5784372099095328
} | C19H17N5O2 | ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -12.312950000000006,
"LogP": 6.629500000000007,
"Molecular Weight": 404.57500000000016,
"QED": 0.3118216387969191
} | C26H28O2S | ['[7*]=C(CCCCC)c1ccc(S(C)(=O)=O)cc1', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[7*]=C(CCCCC)c1ccc(S(C)(=O)=O)cc1', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']]] |
O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1 | {
"ESOL (logS)": -8.560167000000002,
"LogP": 3.7016000000000027,
"Molecular Weight": 367.4450000000001,
"QED": 0.7907546070155004
} | C22H25NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CO', '[16*]c1cc... |
COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(CO)cc1 | {
"ESOL (logS)": -9.878011000000003,
"LogP": 3.6064000000000025,
"Molecular Weight": 523.5450000000003,
"QED": 0.36589381867933984
} | C30H25N3O6 | ['[3*]OC', '[4*]CC=[7*]', '[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1C=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1C=[7*]', ['3', '4']], ['[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1C=[7*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[4*]CC=[7*]', '... |
O=C1CCC(COC(=O)C2CC(=O)N(CC3CC3)C2)N1 | {
"ESOL (logS)": -4.990029799999999,
"LogP": 0.06670000000000004,
"Molecular Weight": 280.32399999999996,
"QED": 0.7229422212198944
} | C14H20N2O4 | ['[13*]C1CCC(=O)N1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[13*]C1CCC(=O)N1', ['8', '13']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)(C)NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1 | {
"ESOL (logS)": -4.7640460000000004,
"LogP": 1.7933999999999994,
"Molecular Weight": 328.4200000000001,
"QED": 0.929523644988733
} | C17H24N6O | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[9*]n1nnnc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(CS(=O)c1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -6.074718600000001,
"LogP": 2.9436000000000018,
"Molecular Weight": 250.36299999999994,
"QED": 0.8230318368586547
} | C14H18O2S | ['[6*]C(=O)CS(=O)c1ccccc1', '[15*]C1CCCCC1'] | [['[6*]C(=O)CS(=O)c1ccccc1', '[15*]C1CCCCC1', ['6', '15']]] |
Cc1cc(CSc2ncccc2C(=O)Nc2ccncc2)no1 | {
"ESOL (logS)": -7.191662800000001,
"LogP": 3.3176200000000007,
"Molecular Weight": 326.3810000000001,
"QED": 0.7244575933416763
} | C16H14N4O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']]] |
CCC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12 | {
"ESOL (logS)": -7.160733000000001,
"LogP": 4.023500000000003,
"Molecular Weight": 326.44,
"QED": 0.7963322357872545
} | C20H26N2O2 | ['[6*]C(=O)CC', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[6*]C(=O)CC', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
O=C(OCc1ccc(-n2cccn2)cc1)C1CC1(Cl)Cl | {
"ESOL (logS)": -6.424100600000001,
"LogP": 3.109300000000002,
"Molecular Weight": 311.168,
"QED": 0.6435677466106842
} | C14H12Cl2N2O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[15*]C1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(CCC1(c2ccccc2)C(=O)c2cccc(F)c2C1=O)CC(=O)O | {
"ESOL (logS)": -7.759259000000001,
"LogP": 2.549200000000001,
"Molecular Weight": 355.3650000000002,
"QED": 0.8063022931369206
} | C20H18FNO4 | ['[5*]N([5*])C', '[4*]CC[8*]', '[15*]C1([15*])C(=O)c2cccc(F)c2C1=O', '[16*]c1ccccc1', '[4*]CC(=O)O'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[15*]C1([15*])C(=O)c2cccc(F)c2C1=O', ['8', '15']], ['[15*]C1([15*])C(=O)c2cccc(F)c2C1=O', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(CC2NC(=O)C(NC(=O)c3c4nc5c(C(=O)NC6C(=O)NC(Cc7ccc(OC)cc7)C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC6C)ccc(C)c5oc-4c(C)c(=O)c3N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C2=O)cc1 | {
"ESOL (logS)": -17.0290148,
"LogP": 1.9162400000000106,
"Molecular Weight": 1411.5779999999993,
"QED": 0.0676436084934859
} | C72H90N12O18 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1NC(=O)C([15*])C(C)OC(=O)C([13*])N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c2nc3c([16*])ccc(C)c3oc-2c(C)c(=O)c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1NC(=O)C([15*])C(C)OC(=O)C([13*])N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O', '[8*]C[8*]', '[16*... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[13*]C1NC(=O)C([15*])C(C)OC(=O)C([13*])N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O', ['5', '15']], ['[5*]N[5*]', '[13*]C1NC(=O)C([1... |
O=C(/C=C/c1cc(Cl)ccc1Cl)NC1=NCCS1 | {
"ESOL (logS)": -4.955555600000001,
"LogP": 3.225600000000002,
"Molecular Weight": 301.19800000000004,
"QED": 0.8521482488180521
} | C12H10Cl2N2OS | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1Cl', '[5*]NC1=NCCS1'] | [['[1*]C(=O)C=[7*]', '[5*]NC1=NCCS1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1Cl', ['7', '7']]] |
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)o1 | {
"ESOL (logS)": -4.962689000000001,
"LogP": 3.482000000000002,
"Molecular Weight": 276.295,
"QED": 0.7785595585695146
} | C17H12N2O2 | ['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1ccccc1'] | [['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c(C#N)c(=O)[nH]1', ['14', '14']], ['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
CC1OC(SC2CC(O)C(O)OC2CO)C(O)C(O)C1O | {
"ESOL (logS)": -1.4404814000000008,
"LogP": -2.623799999999999,
"Molecular Weight": 326.367,
"QED": 0.3286694469416296
} | C12H22O8S | ['[13*]C1OC(C)C(O)C(O)C1O', '[11*]S[11*]', '[13*]C1OC(O)C(O)CC1[15*]', '[8*]CO'] | [['[8*]CO', '[13*]C1OC(O)C(O)CC1[15*]', ['8', '13']], ['[11*]S[11*]', '[13*]C1OC(C)C(O)C(O)C1O', ['11', '13']], ['[11*]S[11*]', '[13*]C1OC(O)C(O)CC1[15*]', ['11', '15']]] |
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1 | {
"ESOL (logS)": -6.091155200000001,
"LogP": 2.5714200000000007,
"Molecular Weight": 333.41300000000007,
"QED": 0.9012321275291487
} | C16H19N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)C(C)(C)C1CCC2OCC(c3ccccc3)N21 | {
"ESOL (logS)": -5.321113,
"LogP": 2.747600000000001,
"Molecular Weight": 289.375,
"QED": 0.8020961826275139
} | C17H23NO3 | ['[3*]OC', '[1*]C(=O)C([8*])(C)C', '[13*]C1CCC2OCC([13*])N12', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])(C)C', '[13*]C1CCC2OCC([13*])N12', ['8', '13']], ['[13*]C1CCC2OCC([13*])N12', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(C)c(OCCN2CCC(=O)CC2)c1C | {
"ESOL (logS)": -5.8954658,
"LogP": 2.6555600000000013,
"Molecular Weight": 261.36499999999995,
"QED": 0.834244898720921
} | C16H23NO2 | ['[16*]c1c(C)ccc(C)c1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC(=O)CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)ccc(C)c1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC(=O)CC1', ['4', '5']]] |
Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1 | {
"ESOL (logS)": -11.047132800000004,
"LogP": 3.9845200000000034,
"Molecular Weight": 533.0460000000004,
"QED": 0.43998872698014446
} | C26H29ClN2O6S | ['[14*]c1cc2c(Cl)cc(C)cc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1(C)COC1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)cc(C)cc2n1C', ['6', '14']], ['[4*]C[8*]', '[15*]C1(C)COC1', ['8', '15']], ['[4*][C@@H]([... |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -15.693122799999989,
"LogP": -3.3056000000000143,
"Molecular Weight": 1021.2339999999996,
"QED": 0.06419468957903193
} | C44H68N12O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O... | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])... |
COc1cc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6)C[C@@H]([C@H]2C)[C@]53OO4)cc(OC)c1OC | {
"ESOL (logS)": -16.0037048,
"LogP": 5.7377000000000065,
"Molecular Weight": 740.7990000000001,
"QED": 0.14820384163514858
} | C39H48O14 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)[C@H]([15*])C[C@@H]([C@H]1C)[C@@]24OO3', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)[C@H]([15*])C[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)[C@H]([15*])C[C@@H]([C@H]1C)[C@@]24OO3', ['3', '15... |
O=c1cc(C2CCC2)ncn1Cc1ncc(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -7.025672600000003,
"LogP": 3.8675000000000033,
"Molecular Weight": 341.7980000000001,
"QED": 0.7224117468631709
} | C18H16ClN3O2 | ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', '[8*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COC(=O)C1(N(C)C(=O)c2c(F)cccc2F)CCCCC1 | {
"ESOL (logS)": -5.627234600000001,
"LogP": 2.912700000000001,
"Molecular Weight": 311.32800000000015,
"QED": 0.806433787206129
} | C16H19F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
O=C(c1ccc(-c2ccccc2CO)nc1)N1CCCCC1 | {
"ESOL (logS)": -5.439704000000001,
"LogP": 2.867000000000001,
"Molecular Weight": 296.37000000000006,
"QED": 0.9472660860706318
} | C18H20N2O2 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1[16*]', '[8*]CO', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccccc1 | {
"ESOL (logS)": -7.434628800000001,
"LogP": 3.3156000000000017,
"Molecular Weight": 344.48400000000004,
"QED": 0.7809619600951936
} | C18H24N4OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CSc1nccc(NCC2CCCCN2C(=O)OC(C)(C)C)n1 | {
"ESOL (logS)": -6.578557400000002,
"LogP": 3.400000000000002,
"Molecular Weight": 338.47700000000003,
"QED": 0.6702463894447602
} | C16H26N4O2S | ['[11*]SC', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[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*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['1... |
CCC1=C(c2cccnc2)CCc2ccccc21 | {
"ESOL (logS)": -5.452664000000002,
"LogP": 4.348600000000003,
"Molecular Weight": 235.32999999999996,
"QED": 0.7538062286696346
} | C17H17N | ['CCC1=C(c2cccnc2)CCc2ccccc21'] | [] |
CN(C)c1cccc(N2Cc3cccc(N)c3C2)c1 | {
"ESOL (logS)": -4.4254138,
"LogP": 2.8550000000000004,
"Molecular Weight": 253.34899999999996,
"QED": 0.8353070417154591
} | C16H19N3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[5*]N1Cc2cccc(N)c2C1'] | [['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1Cc2cccc(N)c2C1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1cccc(C(C(=O)NCCSc2nc(C)n[nH]2)N(C)C)c1 | {
"ESOL (logS)": -7.843084399999999,
"LogP": 1.9327399999999997,
"Molecular Weight": 333.461,
"QED": 0.5981936297924845
} | C16H23N5OS | ['[16*]c1cccc(C)c1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc(C)n[nH]1', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccccn1 | {
"ESOL (logS)": -13.079926000000004,
"LogP": 6.273700000000007,
"Molecular Weight": 455.7250000000002,
"QED": 0.24868744032990023
} | C22H42N3OPSSi | ['[13*][C@@H]1O[C@@]1([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C', '[14*]c1ccccn1'] | [['[13*][C@@H]1O[C@@]1([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C', '[14*]c1ccccn1', ['13', '14']]] |
CC(C)c1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)C2)c1 | {
"ESOL (logS)": -13.0720712,
"LogP": 6.891900000000006,
"Molecular Weight": 651.6409999999998,
"QED": 0.3295022013671689
} | C30H32F7NO5S | ['[8*]C(C)C', '[5*]N1CCC([15*])(S(=O)(=O)c2cccc([16*])c2)C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(C(F)(F)F)C(F)(F)F', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(S(=O)(=O)c2cccc([16*])c2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C(C)C', '[5*]N1CCC([15*])(S(=O)(=O)c2cccc([16*])c2)C1', ['8', '16']], ['[8*]C(F)(C(F)(F)F)C(F)(F)F', '[16*]c1... |
CCC(C)C(=O)NCC(=O)Nc1ccccc1O | {
"ESOL (logS)": -5.6364376,
"LogP": 1.4929999999999994,
"Molecular Weight": 250.29800000000003,
"QED": 0.692739408908534
} | C13H18N2O3 | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C(C)CC', '[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']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']]] |
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccco1 | {
"ESOL (logS)": -5.0350424,
"LogP": 2.5012000000000008,
"Molecular Weight": 268.272,
"QED": 0.6343193630978406
} | C15H12N2O3 | ['[10*]N1N=C(C)C([15*])C1=O', '[16*]c1ccccc1', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C([6*])=O', '[10*]N1N=C(C)C([15*])C1=O', ['6', '15']], ['[10*]N1N=C(C)C([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
F[14C](F)(F)C(Cl)Br | {
"ESOL (logS)": -2.6564691003379997,
"LogP": 2.5084999999999997,
"Molecular Weight": 199.37324199,
"QED": 0.5259196085609679
} | C2HBrClF3 | ['F[14C](F)(F)C(Cl)Br'] | [] |
NC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -6.717622800000001,
"LogP": 3.4140000000000015,
"Molecular Weight": 338.19399999999996,
"QED": 0.7980593292884097
} | C15H13Cl2N3O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Oc1ccc(Sc2ccncc2)cc1)c1ccncc1F | {
"ESOL (logS)": -7.004625400000001,
"LogP": 3.9861000000000013,
"Molecular Weight": 326.35200000000003,
"QED": 0.5359170250483881
} | C17H11FN2O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccncc1', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
CC1(C)C=Cc2c(cc3c(=O)c4ccccc4oc3c2O)O1 | {
"ESOL (logS)": -3.751377200000002,
"LogP": 3.8360000000000025,
"Molecular Weight": 294.30600000000004,
"QED": 0.6399739075592815
} | C18H14O4 | ['CC1(C)C=Cc2c(cc3c(=O)c4ccccc4oc3c2O)O1'] | [] |
Nc1ccc(F)c(NC(=O)CCN2CCCCCC2=O)c1 | {
"ESOL (logS)": -5.6363534,
"LogP": 2.1391,
"Molecular Weight": 293.342,
"QED": 0.835098720414139
} | C15H20FN3O2 | ['[16*]c1cc(N)ccc1F', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
O=C(NCc1nc(Cc2ccccc2Cl)no1)OCC(F)(F)F | {
"ESOL (logS)": -7.266564200000001,
"LogP": 3.1023000000000014,
"Molecular Weight": 349.6960000000001,
"QED": 0.8971217040109127
} | C13H11ClF3N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]... |
Cc1cc(COC(=O)c2n[nH]c(=O)c3ccccc23)no1 | {
"ESOL (logS)": -4.3598134,
"LogP": 1.57652,
"Molecular Weight": 285.259,
"QED": 0.7334496737628657
} | C14H11N3O4 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
C=CCc1ccccc1OS(=O)(=O)c1ccsc1C(=O)OC | {
"ESOL (logS)": -7.891584200000001,
"LogP": 3.0309000000000017,
"Molecular Weight": 338.40600000000006,
"QED": 0.45990351352622544
} | C15H14O5S2 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccsc1[14*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(=O)(=O)c1ccsc1[14*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[3*]OS(=O)(=O)c1ccsc1[14*]', ['6', '14']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CS(=O)(=O)NCCSc1nccc(C(F)(F)F)n1 | {
"ESOL (logS)": -5.728274,
"LogP": 1.1366999999999998,
"Molecular Weight": 301.315,
"QED": 0.501430003751849
} | C8H10F3N3O2S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
CCOC(=O)C1(C)CNc2ccccc2C1 | {
"ESOL (logS)": -3.8166808000000003,
"LogP": 2.224,
"Molecular Weight": 219.284,
"QED": 0.7750386937349205
} | C13H17NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1(C)CNc2ccccc2C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(C)CNc2ccccc2C1', ['6', '15']]] |
CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccccc2Cl)C1 | {
"ESOL (logS)": -7.754327400000003,
"LogP": 4.438600000000004,
"Molecular Weight": 411.9370000000001,
"QED": 0.6887650340334596
} | C22H26ClN5O | ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1Cl'] | [['[4*]C([8*])C', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', ['9', '15']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1Cl', ['15', '16']]] |
O=C(NCc1cccc(C(F)(F)F)c1)C1CC2CCC1O2 | {
"ESOL (logS)": -5.5377434,
"LogP": 2.889100000000001,
"Molecular Weight": 299.29200000000003,
"QED": 0.9317477708862252
} | C15H16F3NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)ccc1F | {
"ESOL (logS)": -10.469543800000004,
"LogP": 5.149820000000005,
"Molecular Weight": 647.606,
"QED": 0.3311916515341883
} | C26H25F8NO5S2 | ['[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)c(C)c2)C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(C(F)(F)F)C(F)(F)F', '[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)c(C)c2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1', ['6', '15']], ['[8*]C(F)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)c(C)c2)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F | {
"ESOL (logS)": -10.503078000000002,
"LogP": 4.583900000000003,
"Molecular Weight": 482.45500000000004,
"QED": 0.4830105732226467
} | C22H18F4N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']], ['[4*]C[... |
CCCCCCCCOc1ccc(C2=C(c3ccc(O)cc3)[C@H]3O[C@@H]2C[C@@H]3S(=O)(=O)N(CC)c2ccccc2)cc1 | {
"ESOL (logS)": -18.059909200000007,
"LogP": 7.438300000000011,
"Molecular Weight": 575.7710000000003,
"QED": 0.2022774281850912
} | C34H41NO5S | ['[4*]CCCCCCCC', '[3*]O[3*]', '[12*]S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1c... |
CC(C)c1csc2nc(-c3ncccn3)[nH]c(=O)c12 | {
"ESOL (logS)": -4.228414600000001,
"LogP": 2.5649999999999995,
"Molecular Weight": 272.333,
"QED": 0.7778976817869222
} | C13H12N4OS | ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[14*]c1ncccn1'] | [['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '16']], ['[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[14*]c1ncccn1', ['14', '14']]] |
CCOC(=O)c1[nH]c(C)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C | {
"ESOL (logS)": -6.609507000000001,
"LogP": 2.10164,
"Molecular Weight": 345.3990000000001,
"QED": 0.7980940799121102
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1C(=O)N=C(C)C=C1C'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1C(=O)N=C... |
CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21 | {
"ESOL (logS)": -14.576462000000005,
"LogP": 5.680900000000005,
"Molecular Weight": 635.7250000000003,
"QED": 0.06989084060011433
} | C35H37N7O5 | ['[16*]c1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)C1N2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[8*]CCCCCCC(=O)NO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)C1N2C', ['5', '16']], ['[8*]CCCCCCC(=O)NO', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CSc1c(C#N)c(N)nc2c(C#N)c(N3CCOCC3)nn12 | {
"ESOL (logS)": -3.0016612,
"LogP": 0.6133599999999999,
"Molecular Weight": 315.3620000000001,
"QED": 0.6327519905598163
} | C13H13N7OS | ['[11*]SC', '[14*]c1nn2c([14*])c(C#N)c(N)nc2c1C#N', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nn2c([14*])c(C#N)c(N)nc2c1C#N', ['5', '14']], ['[11*]SC', '[14*]c1nn2c([14*])c(C#N)c(N)nc2c1C#N', ['11', '14']]] |
O=C(O)c1cc2c(-c3cccc(Cl)c3)ccc([N+](=O)[O-])c2[nH]1 | {
"ESOL (logS)": -6.273201,
"LogP": 4.094700000000001,
"Molecular Weight": 316.70000000000005,
"QED": 0.56139190732525
} | C15H9ClN2O4 | ['[6*]C(=O)O', '[14*]c1cc2c([16*])ccc([N+](=O)[O-])c2[nH]1', '[16*]c1cccc(Cl)c1'] | [['[6*]C(=O)O', '[14*]c1cc2c([16*])ccc([N+](=O)[O-])c2[nH]1', ['6', '14']], ['[14*]c1cc2c([16*])ccc([N+](=O)[O-])c2[nH]1', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | {
"ESOL (logS)": -5.218364,
"LogP": 0.37530000000000013,
"Molecular Weight": 328.375,
"QED": 0.7643606061299906
} | C11H12N4O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)c1nn(CC(=O)OC)c2c1C(=O)CCC2 | {
"ESOL (logS)": -4.54937,
"LogP": 0.7517999999999998,
"Molecular Weight": 280.28000000000003,
"QED": 0.7562909135058516
} | C13H16N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCCC2=O', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[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*]n1nc([14*])c2c1CCCC2=O', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2c1CCCC2=O', ['8', '9']]] |
CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(CC1CCC1)[C@@H]2C5 | {
"ESOL (logS)": -8.585830600000005,
"LogP": 5.181000000000005,
"Molecular Weight": 470.6130000000004,
"QED": 0.5516540262329526
} | C30H34N2O3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3([15*])[C@H]1C5', '[4*]C[8*]', '[15*]C1CCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3([15*])[C@H]1C5', ['3', '15']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3([15*])[C@H]1C5', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C(=O)[C@@H]3OC(C)[C@@H]5CC[C@@]4(O)[C@]35C)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -7.230125400000006,
"LogP": 0.09160000000000379,
"Molecular Weight": 668.7770000000006,
"QED": 0.20892186523856782
} | C34H52O13 | ['[3*]OC', '[13*][C@H]1C[C@@H]([15*])[C@@H]([15*])[C@@H](C)O1', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C(=O)[C@@H]2OC(C)[C@@H]4CC[C@@]3(O)[C@]24C)C1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])[C@@H]([15*])[C@@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@H]1C[C@@H]([15*])[C@@H]([15*])[C@@H](C)O1', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C(=O)[C@@H]2OC(C)[C@@H... |
CS(=O)(=O)NCC1CCC(C(=O)Nc2cccnc2)CC1 | {
"ESOL (logS)": -5.9414144,
"LogP": 1.375699999999999,
"Molecular Weight": 311.4070000000001,
"QED": 0.8595360164637957
} | C14H21N3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
NC(=O)c1n[nH]c2ccc(NCc3ccc(F)c(Cl)c3)cc12 | {
"ESOL (logS)": -6.312013800000001,
"LogP": 3.0664000000000007,
"Molecular Weight": 318.739,
"QED": 0.6909388322314188
} | C15H12ClFN4O | ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)CC5)cn4)cc23)c1CO | {
"ESOL (logS)": -13.817214400000005,
"LogP": 6.658900000000008,
"Molecular Weight": 718.727,
"QED": 0.17342385905186483
} | C38H35F5N6O3 | ['[10*]N1CCOc2cc([16*])cc(F)c2C1=O', '[15*]C1CC1', '[16*]c1cc(F)cc([16*])c1[16*]', '[14*]c1cc2c([16*])ccnc2[nH]1', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)(F)F', '[8*]CO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]CO', '[16*]c1cc(F)cc([16*])c1[16*]', ['8', '16']], ['[10*]N1CCOc2cc([16*])cc(F)c2C1=O', '[16*]c1cc(F)cc([16*])c1[16*]', ['10', '16']], ['[14*]c1cc2c([16*])ccnc... |
OC[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12 | {
"ESOL (logS)": -7.110794600000002,
"LogP": 3.2688000000000015,
"Molecular Weight": 416.3630000000003,
"QED": 0.8308519624501924
} | C21H26BrN3O | ['[8*]CO', '[5*]N1CCCCN2[C@@H]([13*])[C@H]([15*])[C@@H]2C1', '[16*]c1ccc(Br)cc1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCCCN2[C@@H]([13*])[C@H]([15*])[C@@H]2C1', ['4', '5']], ['[8*]CO', '[5*]N1CCCCN2[C@@H]([13*])[C@H]([15*])[C@@H]2C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CCCCN2[C@@H]([13*])[C@H]([15*])[C@@H]2C1', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
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