smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1(C)C=Cc2cc(OCc3ccc(F)c(F)c3)c(OCc3ccc(F)c(F)c3)cc2O1 | {
"ESOL (logS)": -10.986104800000003,
"LogP": 6.585200000000004,
"Molecular Weight": 444.42400000000015,
"QED": 0.401882633878951
} | C25H20F4O3 | ['[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CO[C@]12C[C@@H](C)[C@]34O[C@H]3C[C@@]3(C)O[C@@]43CC1=C(C)C(=O)O2 | {
"ESOL (logS)": -3.1342711999999997,
"LogP": 1.7013,
"Molecular Weight": 292.33099999999996,
"QED": 0.5436139576444222
} | C16H20O5 | ['[3*]OC', '[15*][C@]12C[C@@H](C)[C@]34O[C@H]3C[C@@]3(C)O[C@@]43CC1=C(C)C(=O)O2'] | [['[3*]OC', '[15*][C@]12C[C@@H](C)[C@]34O[C@H]3C[C@@]3(C)O[C@@]43CC1=C(C)C(=O)O2', ['3', '13']]] |
CC(C)(CNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccncc1 | {
"ESOL (logS)": -7.4005212,
"LogP": 2.1170999999999998,
"Molecular Weight": 341.41100000000006,
"QED": 0.8731213754725545
} | C19H23N3O3 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCO1 | {
"ESOL (logS)": -5.917438400000002,
"LogP": 3.612300000000002,
"Molecular Weight": 308.33700000000016,
"QED": 0.8024702881858786
} | C18H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2o1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1cccc(Br)c1)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1 | {
"ESOL (logS)": -8.259985600000004,
"LogP": 3.2741000000000025,
"Molecular Weight": 481.82300000000026,
"QED": 0.6083682544540193
} | C20H20BrClN3O2S+ | ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*][NH+]1CCOCC1', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*][NH+]1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
CCC(C)(CC)NC(=O)C1CCN(S(=O)(=O)CC)CC1 | {
"ESOL (logS)": -7.0017172,
"LogP": 1.7429999999999997,
"Molecular Weight": 304.45600000000013,
"QED": 0.8126298312676172
} | C14H28N2O3S | ['[4*]C(C)(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COCC(C)N(C)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 | {
"ESOL (logS)": -5.693579000000001,
"LogP": 0.8447000000000007,
"Molecular Weight": 325.39000000000004,
"QED": 0.8137318524189785
} | C14H19N3O4S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)n2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)n2ccccc12', ['6', '14']]] |
O=C(CC1(O)CCCCC1)N1CCN(Cc2ccco2)CC1 | {
"ESOL (logS)": -5.6354502,
"LogP": 2.0091,
"Molecular Weight": 306.40600000000006,
"QED": 0.9243081778158322
} | C17H26N2O3 | ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCCC1', ['8', '15']]] |
Cc1cc(-c2cccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)ccn1 | {
"ESOL (logS)": -9.273666800000003,
"LogP": 6.275820000000003,
"Molecular Weight": 438.371,
"QED": 0.48769441538732883
} | C22H16F6N2O | ['[16*]c1ccnc(C)c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1ccnc(C)c1', '[16*]c1cccc(... |
O=C(CCC(O)c1cc(F)ccc1F)NCc1ccco1 | {
"ESOL (logS)": -7.474081,
"LogP": 2.687800000000001,
"Molecular Weight": 295.28499999999997,
"QED": 0.8609822197014397
} | C15H15F2NO3 | ['[1*]C(=O)CCC([8*])O', '[16*]c1cc(F)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CCC([8*])O', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CC(=O)N1CCCC[C@@H]1c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -9.059579600000003,
"LogP": 5.054700000000004,
"Molecular Weight": 440.50300000000016,
"QED": 0.438633390669468
} | C26H24N4O3 | ['[1*]C(C)=O', '[5*]N1CCCC[C@@H]1[13*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(C)=O', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCCC[C@@H]1[13*]', '[14*]c1ncccc1[16*]', [... |
O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 | {
"ESOL (logS)": -9.152365000000001,
"LogP": 3.9628000000000014,
"Molecular Weight": 468.35500000000013,
"QED": 0.533614246215651
} | C22H22BrN5O2 | ['[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[4*]CC=[7*]', ['7', '7']]] |
CCCNc1ncnc(Nc2cccc3ccc(C)nc23)c1N | {
"ESOL (logS)": -7.050991400000001,
"LogP": 3.480920000000001,
"Molecular Weight": 308.38900000000007,
"QED": 0.6684594424704025
} | C17H20N6 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12', ['5', '16']]] |
CO[C@@H]1O[C@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C | {
"ESOL (logS)": -3.6919982000000013,
"LogP": 2.7372000000000014,
"Molecular Weight": 266.38100000000003,
"QED": 0.7416977835620855
} | C16H26O3 | ['[3*]OC', '[13*][C@@H]1O[C@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C'] | [['[3*]OC', '[13*][C@@H]1O[C@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C', ['3', '13']]] |
CCN(Cc1coc(-c2ccc(F)cc2)n1)c1ccccc1 | {
"ESOL (logS)": -8.018875000000001,
"LogP": 4.507200000000004,
"Molecular Weight": 296.345,
"QED": 0.6935655593597023
} | C18H17FN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOC(=O)CC1CCCCN1C(=O)c1ccsc1 | {
"ESOL (logS)": -5.9790174,
"LogP": 2.6960000000000015,
"Molecular Weight": 281.37699999999995,
"QED": 0.7971734696475088
} | C14H19NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1nc(C(F)(F)F)ccc1C(=O)N=c1[nH]ccn1CC(C)C | {
"ESOL (logS)": -5.668574000000001,
"LogP": 2.9355200000000012,
"Molecular Weight": 326.3220000000001,
"QED": 0.9424201600330472
} | C15H17F3N4O | ['[14*]c1ccc([16*])c(C)n1', '[8*]C(F)(F)F', '[6*]C(=O)N=c1[nH]ccn1[9*]', '[8*]CC(C)C'] | [['[6*]C(=O)N=c1[nH]ccn1[9*]', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[8*]CC(C)C', '[6*]C(=O)N=c1[nH]ccn1[9*]', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c(C)n1', ['8', '14']]] |
COC(=O)c1cc(Cl)c(N)cc1OC | {
"ESOL (logS)": -3.4089052000000004,
"LogP": 1.7174,
"Molecular Weight": 215.636,
"QED": 0.6028491663458128
} | C9H10ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']]] |
Oc1cc(-n2cnnc2)ccc1-c1nc2ccccc2o1 | {
"ESOL (logS)": -4.335373200000001,
"LogP": 2.7811000000000003,
"Molecular Weight": 278.2710000000001,
"QED": 0.6097526682167401
} | C15H10N4O2 | ['[16*]c1ccc([16*])c(O)c1', '[9*]n1cnnc1', '[14*]c1nc2ccccc2o1'] | [['[9*]n1cnnc1', '[16*]c1ccc([16*])c(O)c1', ['9', '16']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1cccnc1Cl)c1ccc(Br)cc1 | {
"ESOL (logS)": -9.348187600000001,
"LogP": 4.171920000000003,
"Molecular Weight": 478.69000000000005,
"QED": 0.17270511558562104
} | C18H13BrClN5O4 | ['[9*]n1cc([N+](=O)[O-])nc1C', '[3*]O/N=C(/C[8*])c1ccc(Br)cc1', '[1*]C([6*])=O', '[16*]c1cccnc1Cl'] | [['[1*]C([6*])=O', '[3*]O/N=C(/C[8*])c1ccc(Br)cc1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccnc1Cl', ['6', '16']], ['[3*]O/N=C(/C[8*])c1ccc(Br)cc1', '[9*]n1cc([N+](=O)[O-])nc1C', ['8', '9']]] |
Cc1cnn(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c1 | {
"ESOL (logS)": -5.356017400000002,
"LogP": 2.7377200000000013,
"Molecular Weight": 317.2990000000001,
"QED": 0.7448543514735799
} | C15H13F2N5O | ['[6*]C(=O)n1cc(C)cn1', '[14*]c1cc([14*])n2ncc([16*])c2n1', '[8*]C(F)F', '[15*]C1CC1'] | [['[6*]C(=O)n1cc(C)cn1', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['6', '16']], ['[8*]C(F)F', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2ncc([16*])c2n1', '[15*]C1CC1', ['14', '15']]] |
O=C(NCc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 | {
"ESOL (logS)": -7.415077600000004,
"LogP": 3.7389000000000028,
"Molecular Weight": 438.9630000000003,
"QED": 0.6710874325231119
} | C23H27ClN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC([15*])C1', '[14*]c1ncnc2c1nc1n2CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncnc2c1nc1n2CCCCC1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 | {
"ESOL (logS)": -10.118612200000005,
"LogP": -0.3447999999999958,
"Molecular Weight": 539.6510000000003,
"QED": 0.18873491691628094
} | C25H37N3O8S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1[13*]', '[8*]CO', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc2c([1... |
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1 | {
"ESOL (logS)": -5.893462700000001,
"LogP": 1.54879,
"Molecular Weight": 307.37500000000006,
"QED": 0.8190346111183041
} | C14H17N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c([14*])cc(=O)[nH]c1=S', '[8*]CCN', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCN', '[9*]n1c([14*])cc(=O)[nH]c1=S', ['8', '9']], ['[9*]n1c([14*])cc(=O)[nH]c1=S', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(C)CC(C(=O)Oc1cc(F)cc(F)c1)N1CCCCC1=O | {
"ESOL (logS)": -7.436563000000003,
"LogP": 3.2974000000000023,
"Molecular Weight": 325.35500000000013,
"QED": 0.6163074907885344
} | C17H21F2NO3 | ['[1*]C(=O)C([8*])CC(C)C', '[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C([8*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O', ['8', '10']]] |
CCc1ccc(-c2cn(Cc3nn(C)c4ccc(C)cc34)nn2)o1 | {
"ESOL (logS)": -6.503250400000001,
"LogP": 3.3439200000000016,
"Molecular Weight": 321.384,
"QED": 0.5781637545357886
} | C18H19N5O | ['[8*]CC', '[14*]c1ccc([14*])o1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1nn(C)c2ccc(C)cc12'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn(C)c2ccc(C)cc12', ['8', '14']], ['[14*]c1ccc([14*])o1', '[9*]n1cc([14*])nn1', ['14', '14']]] |
CS(=O)c1ccc(NC(=O)N2CCCC3CCCC32)cc1F | {
"ESOL (logS)": -5.249895200000002,
"LogP": 3.3595000000000024,
"Molecular Weight": 324.421,
"QED": 0.9066697030132185
} | C16H21FN2O2S | ['[16*]c1ccc(S(C)=O)c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2CCCC21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)=O)c(F)c1', ['5', '16']]] |
CC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2O)CC1 | {
"ESOL (logS)": -3.1885114000000003,
"LogP": 0.5534199999999998,
"Molecular Weight": 298.3640000000001,
"QED": 0.864851842416378
} | C13H18N2O4S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)ccc1O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)ccc1O', ['5', '12']]] |
CCCCC1(C(=O)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21 | {
"ESOL (logS)": -8.226291200000002,
"LogP": 2.944300000000001,
"Molecular Weight": 422.48100000000017,
"QED": 0.5489686205301729
} | C24H26N2O5 | ['[8*]CCCC', '[10*]N1C(=O)C2C([13*])NC([13*])([13*])C2C1=O', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[10*]N1C(=O)C2C([13*])NC([13*])([13*])C2C1=O', ['6', '13']], ['[8*]CCCC', '[10*]N1C(=O)C2C([13*])NC([13*])([13*])C2C1=O', ['8', '13']], ['[10*]N1C(=O)C2C([13*])NC([13*])([13*])C2C1=O', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)C2C([13*])NC([13*])([13*])C2... |
CCN1CC(C(=O)Oc2cc(C)cc(C)c2C)CC1=O | {
"ESOL (logS)": -5.072123400000001,
"LogP": 2.3856600000000006,
"Molecular Weight": 275.348,
"QED": 0.6283074879115133
} | C16H21NO3 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C(NC(=O)C(F)(F)F)CC2 | {
"ESOL (logS)": -6.956123200000001,
"LogP": 3.1110000000000007,
"Molecular Weight": 439.38600000000014,
"QED": 0.7605777893326726
} | C21H20F3NO6 | ['[3*]OC', '[5*]NC1CCc2cc([16*])c([16*])c([16*])c2-c2ccc(=O)c(O)cc21', '[3*]OC', '[3*]OC', '[1*]C(=O)C(F)(F)F'] | [['[1*]C(=O)C(F)(F)F', '[5*]NC1CCc2cc([16*])c([16*])c([16*])c2-c2ccc(=O)c(O)cc21', ['1', '5']], ['[3*]OC', '[5*]NC1CCc2cc([16*])c([16*])c([16*])c2-c2ccc(=O)c(O)cc21', ['3', '16']], ['[3*]OC', '[5*]NC1CCc2cc([16*])c([16*])c([16*])c2-c2ccc(=O)c(O)cc21', ['3', '16']], ['[3*]OC', '[5*]NC1CCc2cc([16*])c([16*])c([16*])c2-c2c... |
C=CCn1c(SCc2nnc(C)o2)nc2ccccc2c1=O | {
"ESOL (logS)": -6.6438126,
"LogP": 2.5662200000000004,
"Molecular Weight": 314.37000000000006,
"QED": 0.4092328739336923
} | C15H14N4O2S | ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc(C)o1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.6716312,
"LogP": 2.08512,
"Molecular Weight": 378.38800000000015,
"QED": 0.4669424358775194
} | C20H18N4O4 | ['[4*]CC(=O)N/N=C/c1c(C)[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)N/N=C/c1c(C)[nH]c2ccccc12', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)C1CCCNC1 | {
"ESOL (logS)": -9.414810000000003,
"LogP": 4.870700000000004,
"Molecular Weight": 386.4950000000002,
"QED": 0.635367579597286
} | C25H26N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[15*]C1CCCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCNC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*... |
CCc1nc2cc3c(cc2n1CC(=O)Nc1ccccc1)OCCO3 | {
"ESOL (logS)": -6.391167800000001,
"LogP": 3.0086000000000004,
"Molecular Weight": 337.37900000000013,
"QED": 0.794698736913941
} | C19H19N3O3 | ['[8*]CC', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '14']]] |
COCCN(C(=O)CSc1nnc(C)n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -11.114800200000001,
"LogP": 2.1363399999999997,
"Molecular Weight": 535.6300000000002,
"QED": 0.2943593312386178
} | C26H29N7O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1ccc(C)cc1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8... |
O=C(COCc1cc(-c2cccs2)on1)NCc1ccccc1Cl | {
"ESOL (logS)": -9.323980600000002,
"LogP": 3.8895000000000026,
"Molecular Weight": 362.8380000000001,
"QED": 0.6921449165284059
} | C17H15ClN2O3S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14'... |
Cc1cc(C)n2ncc(C(=O)NNC(=O)c3cncn3-c3ccc(F)cc3)c2n1 | {
"ESOL (logS)": -5.0047846,
"LogP": 1.7457399999999994,
"Molecular Weight": 393.3820000000001,
"QED": 0.5159706675741733
} | C19H16FN7O2 | ['[16*]c1cnn2c(C)cc(C)nc12', '[6*]C(=O)NNC([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)NNC([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1cnn2c(C)cc(C)nc12', ['6', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COCCNc1cc(C)c(C#N)c2nc3ccccc3n12 | {
"ESOL (logS)": -5.859369200000001,
"LogP": 2.725900000000001,
"Molecular Weight": 280.331,
"QED": 0.7463673838877565
} | C16H16N4O | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', ['5', '14']]] |
Cl.c1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1 | {
"ESOL (logS)": -6.042173200000002,
"LogP": 4.888900000000003,
"Molecular Weight": 296.80100000000004,
"QED": 0.72814827186173
} | C18H17ClN2 | ['Cl', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCC2'] | [['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCC2', ['5', '16']]] |
Cc1cccc(C(=O)Nc2ccnn2C(C)C)c1C | {
"ESOL (logS)": -5.491367600000002,
"LogP": 3.333140000000002,
"Molecular Weight": 257.337,
"QED": 0.916342906923869
} | C15H19N3O | ['[16*]c1cccc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
CCCC1CCc2c(sc(NC(=O)C3CCCO3)c2C(N)=O)C1 | {
"ESOL (logS)": -7.037818400000001,
"LogP": 2.8695000000000004,
"Molecular Weight": 336.4570000000001,
"QED": 0.8672687168471696
} | C17H24N2O3S | ['[8*]CCC', '[14*]c1sc2c(c1[16*])CCC([15*])C2', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['6', '16']], ['[8*]CCC', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['8', '15']]] |
O=C(c1ccsc1)N1CCOC2C(Oc3ncccc3F)CCC21 | {
"ESOL (logS)": -5.611989800000001,
"LogP": 2.733200000000001,
"Molecular Weight": 348.3990000000001,
"QED": 0.8558362031403998
} | C17H17FN2O3S | ['[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[14*]c1ncccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCOC2C([15*])CCC21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1F', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1 | {
"ESOL (logS)": -9.422852,
"LogP": 3.024800000000001,
"Molecular Weight": 487.9400000000002,
"QED": 0.5509657051212069
} | C24H26ClN3O6 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[10*]N1CC(=O)NC[C@@H]([15*])C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1CC(=O)NC[C@@H]([15*])C1=O', ['1', '10']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CC(=O)NC[C@@H]([15*])C1=O', ['8'... |
O=C(CCc1nc2ccccc2[nH]1)Nc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.193729200000001,
"LogP": 3.0105000000000004,
"Molecular Weight": 305.34100000000007,
"QED": 0.5414451954748437
} | C17H15N5O | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCOC(=O)/C=C/c1ccc2cc(OC)ccc2c1 | {
"ESOL (logS)": -6.348627200000001,
"LogP": 3.4247000000000023,
"Molecular Weight": 256.301,
"QED": 0.6207626273761305
} | C16H16O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2cc([16*])ccc2c1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc2cc([16*])ccc2c1', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2cc([16*])ccc2c1', ['7', '7']]] |
CN(CCc1ccncc1)C(=O)NCc1ccco1 | {
"ESOL (logS)": -6.1806968,
"LogP": 2.0587,
"Molecular Weight": 259.309,
"QED": 0.8937454050874238
} | C14H17N3O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c1=O | {
"ESOL (logS)": -6.1921838000000005,
"LogP": 1.2981,
"Molecular Weight": 370.38400000000007,
"QED": 0.6917344962628901
} | C19H19FN4O3 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])c(=O)[nH]1', '[7*]=C1C(=O)Nc2ccc(F)cc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[7*]=Cc1ccc([16*])c(=O)[nH]1', '[7*]=C1C(=O)Nc2ccc(F)cc21', ['7', '7']]] |
CN(C)/N=C1\CCS(=O)(=O)c2sccc21 | {
"ESOL (logS)": -2.5153702000000004,
"LogP": 1.1912000000000003,
"Molecular Weight": 244.341,
"QED": 0.6972693587389199
} | C9H12N2O2S2 | ['CN(C)/N=C1\\CCS(=O)(=O)c2sccc21'] | [] |
C=CCNC(=O)CCCCCCCOc1cc(OC)cc(C(C)(C)CCCCCC)c1 | {
"ESOL (logS)": -19.960122200000008,
"LogP": 6.964800000000008,
"Molecular Weight": 431.6610000000003,
"QED": 0.2016930539827995
} | C27H45NO3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)CCCCCCC[4*]', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[8*]C(C)(C)CCCCCC'] | [['[1*]C(=O)CCCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc([16*])c1', ['8', '16'... |
Cc1noc(C2CCN(C(=O)CCc3cccnc3)CC2)n1 | {
"ESOL (logS)": -5.662691000000001,
"LogP": 2.11182,
"Molecular Weight": 300.3620000000001,
"QED": 0.8644457492382597
} | C16H20N4O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ccc(F)c(NC(=O)Cn2cc(C)c(N)n2)c1 | {
"ESOL (logS)": -4.4619478,
"LogP": 1.85994,
"Molecular Weight": 262.288,
"QED": 0.8863389662130257
} | C13H15FN4O | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(C)c(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)c(N)n1', ['8', '9']]] |
O=[N+]([O-])/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.4579946,
"LogP": 3.9716000000000005,
"Molecular Weight": 285.143,
"QED": 0.468486936841976
} | C10H5F6NO2 | ['[16*]c1cc([16*])cc(/C=C/[N+](=O)[O-])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(/C=C/[N+](=O)[O-])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(/C=C/[N+](=O)[O-])c1', ['8', '16']]] |
CC(=O)NCCNC(=O)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.413195999999999,
"LogP": 1.8592999999999995,
"Molecular Weight": 275.135,
"QED": 0.8238918248183624
} | C11H12Cl2N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']]] |
CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(I)cc2)cc1F | {
"ESOL (logS)": -9.070637399999999,
"LogP": 3.3774000000000015,
"Molecular Weight": 493.3670000000001,
"QED": 0.25029112442619406
} | C16H17FIN3O2S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N/C(S)=N/C[8*]', '[4*]C[8*]', '[16*]c1ccc(I)cc1'] | [['[4*]C[8*]', '[5*]N/C(S)=N/C[8*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N/C(S)=N/C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(C)cc2)o1)C1CCCCC1 | {
"ESOL (logS)": -7.725813600000003,
"LogP": 3.6797200000000023,
"Molecular Weight": 354.4500000000002,
"QED": 0.8602873977921921
} | C21H26N2O3 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(C)cc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(C)cc1', ['14',... |
COC(=O)c1c(OC)ccc(-n2cccc2)c1OC | {
"ESOL (logS)": -5.5270104,
"LogP": 2.2811000000000003,
"Molecular Weight": 261.27700000000004,
"QED": 0.7922007644687602
} | C14H15NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[9*]n1cccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*]', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])c([16*])c1[16*]', ['9', '16']]] |
Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4(C)C)cc(C)n1 | {
"ESOL (logS)": -5.5912624000000015,
"LogP": 3.6451400000000014,
"Molecular Weight": 382.3910000000002,
"QED": 0.731743870151804
} | C21H19FN2O4 | ['[16*]c1cc(C)nc(C)c1', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3(C)C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3(C)C', ['6', '16']], ['[16*]c1cc(C)nc(C)c1', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3(C)C', ['16', '16']]] |
CC(Nc1cccc(S(N)(=O)=O)c1)c1cccc(F)c1 | {
"ESOL (logS)": -5.962082200000001,
"LogP": 2.646200000000001,
"Molecular Weight": 294.351,
"QED": 0.9102126121448545
} | C14H15FN2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', '[16*]c1cccc(F)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCNC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2 | {
"ESOL (logS)": -6.338927800000001,
"LogP": 3.1910000000000025,
"Molecular Weight": 310.41900000000004,
"QED": 0.8392845651950458
} | C15H22N2O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC(C)C2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['6... |
CN(C)C(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1 | {
"ESOL (logS)": -6.421086400000001,
"LogP": 2.6164000000000014,
"Molecular Weight": 371.4120000000001,
"QED": 0.8975541216139484
} | C20H22FN3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)ccc1F | {
"ESOL (logS)": -5.6624414000000005,
"LogP": 2.708520000000001,
"Molecular Weight": 348.3990000000001,
"QED": 0.9273696769945882
} | C17H17FN2O3S | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc21', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2ccc([16*])cc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc21', ['6', '16']]] |
O=C(NCC1CCNCC1)c1ccccc1-c1ccc(Cl)s1 | {
"ESOL (logS)": -6.938883400000002,
"LogP": 3.797900000000002,
"Molecular Weight": 334.87200000000007,
"QED": 0.8925948015689588
} | C17H19ClN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[16*]c1ccccc1[16*]', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[14*]c1ccc(Cl)s1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(=O)N1CCN(C(=O)c2sc(-c3cccnc3)nc2C)CC1 | {
"ESOL (logS)": -4.183787200000001,
"LogP": 1.8178200000000002,
"Molecular Weight": 330.4130000000002,
"QED": 0.8422772347396098
} | C16H18N4O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1cn(C(C)C)nn1)C2 | {
"ESOL (logS)": -3.1756258,
"LogP": 0.7984199999999997,
"Molecular Weight": 303.3260000000001,
"QED": 0.8525497304240355
} | C13H17N7O2 | ['[5*]N1Cc2nc(C)[nH]c(=O)c2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([14*])nn1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N1Cc2nc(C)[nH]c(=O)c2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([14*])nn1', ['5', '14']], ['[8*]C(C)C', '[9*]n1cc([14*])nn1', ['8', '9']]] |
C=C(Br)C(=O)Nc1cccc(-c2cn3c(-c4ccccc4)csc3n2)c1 | {
"ESOL (logS)": -8.614249600000003,
"LogP": 5.576900000000003,
"Molecular Weight": 424.32300000000015,
"QED": 0.4352121556978031
} | C20H14BrN3OS | ['[1*]C(=O)C(=C)Br', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cn2c([14*])csc2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=C)Br', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cn2c([14*])csc2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cn2c([14*])csc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCCF)cc1OC2(C)C | {
"ESOL (logS)": -9.738842800000004,
"LogP": 5.493400000000006,
"Molecular Weight": 375.48400000000015,
"QED": 0.3093565396915723
} | C22H30FNO3 | ['[3*]O/N=C(\\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21', '[4*]CCCCF'] | [['[3*]O/N=C(\\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21', '[4*]CCCCF', ['3', '4']]] |
CCN(Cc1cc(Br)ccc1F)C(=O)Cc1ccc[nH]1 | {
"ESOL (logS)": -7.7208146000000015,
"LogP": 3.507500000000001,
"Molecular Weight": 339.2080000000001,
"QED": 0.8892002107736562
} | C15H16BrFN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(Br)ccc1F', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(Br)ccc1F', ['8', '16']]] |
Cc1nc(CC(=O)OCc2ccc(F)cc2)cs1 | {
"ESOL (logS)": -5.993123400000001,
"LogP": 2.876520000000002,
"Molecular Weight": 265.30899999999997,
"QED": 0.7978900269559127
} | C13H12FNO2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -20.596285,
"LogP": 5.336800000000004,
"Molecular Weight": 654.8550000000001,
"QED": 0.11541459235527818
} | C33H42N4O6S2 | ['[4*]C[C@@H]([4*])C(C)CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[C@H]([4*])C(=O)O', '[11*]SC', '[4*]C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*... |
Cc1ccc(C(=O)Nc2ccccc2C)cc1C#Cc1cnc2ccnn2c1 | {
"ESOL (logS)": -5.780720000000002,
"LogP": 3.9982400000000027,
"Molecular Weight": 366.4240000000001,
"QED": 0.5456900669437272
} | C23H18N4O | ['[16*]c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1', ['6', '16']]] |
Cc1cc(NC(=O)CSc2cccc(Cl)c2)n(C)n1 | {
"ESOL (logS)": -6.264942600000001,
"LogP": 3.1127200000000013,
"Molecular Weight": 295.795,
"QED": 0.8817388364358797
} | C13H14ClN3OS | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1', ['11', '16']]] |
Cc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CCC3)cc1 | {
"ESOL (logS)": -7.7785588000000025,
"LogP": 3.2776200000000015,
"Molecular Weight": 414.46100000000024,
"QED": 0.6495581054250963
} | C25H22N2O4 | ['[16*]c1ccc(C)cc1', '[9*]n1c2c(cc([16*])c1=O)C(=O)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c2c(cc([16*])c1=O)C(=O)CCC2', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1c2c(cc([16*])c1=O)C(=O)CCC2', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COCCOc1ccc(CC2C(=O)NC(=S)NC2=O)cc1 | {
"ESOL (logS)": -5.9827078,
"LogP": 0.40139999999999987,
"Molecular Weight": 308.35900000000004,
"QED": 0.4518939575695481
} | C14H16N2O4S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[15*]C1C(=O)NC(=S)NC1=O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[15*]C1C(=O)NC(=S)NC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 | {
"ESOL (logS)": -11.611220000000003,
"LogP": 4.0248000000000035,
"Molecular Weight": 500.5800000000002,
"QED": 0.34843469564268587
} | C27H24N4O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1',... |
CCn1nc(C)cc1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1 | {
"ESOL (logS)": -7.252078400000001,
"LogP": 2.9277200000000017,
"Molecular Weight": 354.454,
"QED": 0.8282518291506334
} | C20H26N4O2 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', ['8', '15']]] |
CC(C)(CNCc1ccc(Br)cc1F)N1CCOCC1 | {
"ESOL (logS)": -7.173405200000003,
"LogP": 2.7886000000000015,
"Molecular Weight": 345.2560000000002,
"QED": 0.8882808313064154
} | C15H22BrFN2O | ['[4*]CC([4*])(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1F', '[5*]N1CCOCC1'] | [['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1F', ['8', '16']]] |
N[C@@H](C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -3.6996285999999996,
"LogP": 0.0400999999999998,
"Molecular Weight": 226.188,
"QED": 0.49099640395836114
} | C9H10N2O5 | ['[8*][C@H](O)[C@@H](N)C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*][C@H](O)[C@@H](N)C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
Cc1noc(C2CCCN(Cc3ccccc3Br)C2)n1 | {
"ESOL (logS)": -6.098320200000001,
"LogP": 3.520120000000002,
"Molecular Weight": 336.233,
"QED": 0.8600779772310481
} | C15H18BrN3O | ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1Br'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1 | {
"ESOL (logS)": -5.963919000000001,
"LogP": 3.5910400000000022,
"Molecular Weight": 307.34900000000005,
"QED": 0.7522339190109206
} | C19H17NO3 | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 | {
"ESOL (logS)": -7.177328000000005,
"LogP": 4.108200000000004,
"Molecular Weight": 450.5100000000004,
"QED": 0.6607924915043547
} | C26H27FN2O4 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2[5*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2[5*]', '[16*]c1ccccc1', ['16', '16']]] |
FC(F)(F)c1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1 | {
"ESOL (logS)": -12.001103200000006,
"LogP": 6.527900000000007,
"Molecular Weight": 494.60100000000034,
"QED": 0.3715636601446564
} | C30H33F3N2O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C... |
Cc1ccccc1N=C1C(=O)Nc2ccccc21 | {
"ESOL (logS)": -3.7796884000000004,
"LogP": 3.067920000000001,
"Molecular Weight": 236.27400000000003,
"QED": 0.8118532466963198
} | C15H12N2O | ['Cc1ccccc1N=C1C(=O)Nc2ccccc21'] | [] |
CCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 | {
"ESOL (logS)": -11.320159400000005,
"LogP": 4.780220000000004,
"Molecular Weight": 485.58400000000023,
"QED": 0.46245143862189586
} | C29H31N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[4*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ocnc1C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[4*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ocnc1C', [... |
CCN(CC)C(=S)SC1(C#N)SCC(N(C)C)CS1 | {
"ESOL (logS)": -6.332996200000001,
"LogP": 2.933880000000001,
"Molecular Weight": 335.5890000000001,
"QED": 0.7299138748839253
} | C12H21N3S4 | ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', '[4*]CC', '[13*]C1(C#N)SCC([15*])CS1', '[5*]N(C)C'] | [['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[13*]C1(C#N)SCC([15*])CS1', '[5*]N([5*])C(=S)S[11*]', ['4', '11']], ['[5*]N(C)C', '[13*]C1(C#N)SCC([15*])CS1', ['5', '15']]] |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1 | {
"ESOL (logS)": -6.126181400000002,
"LogP": -0.01189999999999758,
"Molecular Weight": 405.43200000000013,
"QED": 0.44353709147227205
} | C18H19N3O6S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', ['3', '4']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(/C=C/C(=O)Oc2ccccc2)cc1OC | {
"ESOL (logS)": -8.204696600000002,
"LogP": 3.7127000000000026,
"Molecular Weight": 298.338,
"QED": 0.4630924548181415
} | C18H18O4 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
Nc1nc2n(c1C(=O)c1ccc3c(c1)OCO3)CCC2 | {
"ESOL (logS)": -3.4037672000000003,
"LogP": 1.3712000000000002,
"Molecular Weight": 271.276,
"QED": 0.8344383393275164
} | C14H13N3O3 | ['[14*]c1c(N)nc2n1CCC2', '[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C([6*])=O', '[14*]c1c(N)nc2n1CCC2', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
O=C1CCC(N2Cc3c(cccc3S(=O)(=O)Cc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 | {
"ESOL (logS)": -7.626783600000001,
"LogP": 1.2537,
"Molecular Weight": 497.5730000000004,
"QED": 0.5979515855473839
} | C25H27N3O6S | ['[15*]C1CCC(=O)NC1=O', '[8*]CS(=O)(=O)c1cccc2c1CN([10*])C2=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CS(=O)(=O)c1cccc2c1CN([10*])C2=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CS(=O)(=O)c1cccc2c1CN([10*])C2=O', '[15*]C1CCC(=O)NC1=O', ['10', '15']]] |
CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(C)(=O)=O | {
"ESOL (logS)": -10.150087200000002,
"LogP": 2.507200000000001,
"Molecular Weight": 408.4760000000001,
"QED": 0.685180020782941
} | C19H24N2O6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12... |
FC(F)(F)c1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1 | {
"ESOL (logS)": -4.7724262,
"LogP": 2.6709000000000005,
"Molecular Weight": 349.31600000000003,
"QED": 0.7119815259026497
} | C16H14F3N5O | ['[8*]C(F)(F)F', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[5*]N1CCOCC1', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(F)(F)F', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '14']], ['[9*]n1ncc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
O=C(C1CCCCC1)N1CCCC1Cn1nnc2ccccc21 | {
"ESOL (logS)": -5.624623400000001,
"LogP": 3.002600000000002,
"Molecular Weight": 312.41700000000003,
"QED": 0.8751924953506823
} | C18H24N4O | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1nnc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1C3 | {
"ESOL (logS)": -3.931448800000003,
"LogP": 3.9170000000000034,
"Molecular Weight": 304.4740000000001,
"QED": 0.6660100390054963
} | C20H32O2 | ['C=C1[C@@H]2CC[C@@H]3[C@@](CC[C@@H]4C(C)(C)CC[C@H](O)[C@]43C)(C2)[C@H]1O'] | [] |
O=C(O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1 | {
"ESOL (logS)": -10.1380908,
"LogP": 6.5973000000000015,
"Molecular Weight": 500.2890000000001,
"QED": 0.2840838212339396
} | C19H10Cl2F3N5O2S | ['[6*]C(=O)O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2s1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16... |
CC(=O)Nc1cccc(C[NH+]2CCSC[C@H]2c2ccc(C)o2)c1 | {
"ESOL (logS)": -6.0492928,
"LogP": 2.4194200000000006,
"Molecular Weight": 331.461,
"QED": 0.9044140631189249
} | C18H23N2O2S+ | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*][NH+]1CCSC[C@H]1[13*]', '[14*]c1ccc(C)o1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCSC[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*][NH+]1CCSC[C@H]1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
NC[C@@H]1OC(c2cccc(O)c2)Cc2c1ccc(O)c2O | {
"ESOL (logS)": -3.8411890000000004,
"LogP": 2.1172000000000004,
"Molecular Weight": 287.315,
"QED": 0.6344739355205077
} | C16H17NO4 | ['[13*]C1Cc2c(ccc(O)c2O)[C@H](CN)O1', '[16*]c1cccc(O)c1'] | [['[13*]C1Cc2c(ccc(O)c2O)[C@H](CN)O1', '[16*]c1cccc(O)c1', ['13', '16']]] |
Cc1ccc(NC(=O)c2nccc3c(F)ccc(N)c23)cc1 | {
"ESOL (logS)": -5.036562,
"LogP": 3.516820000000001,
"Molecular Weight": 295.31700000000006,
"QED": 0.7107586582322638
} | C17H14FN3O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12', ['6', '14']]] |
O=C(Nc1cccc(SC(F)F)c1)c1c[nH]c2ccccc2c1=O | {
"ESOL (logS)": -7.197332600000001,
"LogP": 4.095100000000002,
"Molecular Weight": 346.35800000000006,
"QED": 0.6994601112181452
} | C17H12F2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC(F)F', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']], ['[11*]SC(F)F', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COCCN(CC(N)=O)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.258091200000001,
"LogP": -0.19099999999999895,
"Molecular Weight": 272.326,
"QED": 0.7445977119861631
} | C11H16N2O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
CCc1ccc(CNc2ccc(F)c(NC(C)=O)c2)o1 | {
"ESOL (logS)": -7.160636200000001,
"LogP": 3.5516000000000014,
"Molecular Weight": 276.311,
"QED": 0.8776786630741741
} | C15H17FN2O2 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
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