smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -7.774734200000002,
"LogP": 3.978100000000002,
"Molecular Weight": 321.3760000000001,
"QED": 0.8473141965356629
} | C20H19NO3 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*]C1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*]C1C(=O)c2ccccc2C1=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
O=c1[nH]cnc2sc(C3CC3)c(Br)c12 | {
"ESOL (logS)": -3.650496800000001,
"LogP": 2.624500000000001,
"Molecular Weight": 271.13899999999995,
"QED": 0.8661386584220179
} | C9H7BrN2OS | ['[14*]c1sc2nc[nH]c(=O)c2c1Br', '[15*]C1CC1'] | [['[14*]c1sc2nc[nH]c(=O)c2c1Br', '[15*]C1CC1', ['14', '15']]] |
O=C(CCCN1CCOC1=O)Nc1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -9.026552400000002,
"LogP": 3.4483000000000024,
"Molecular Weight": 338.4070000000001,
"QED": 0.8410868097534957
} | C20H22N2O3 | ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCN(CC1CCCCC1)C(=O)Nc1ccn(C)n1 | {
"ESOL (logS)": -6.892369800000001,
"LogP": 3.0203000000000007,
"Molecular Weight": 276.384,
"QED": 0.8404007920182704
} | C15H24N4O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCn1nccc1CNC(=O)c1ccc(OC)cc1OC | {
"ESOL (logS)": -6.843503,
"LogP": 1.8501999999999998,
"Molecular Weight": 289.33500000000004,
"QED": 0.8811108228292297
} | C15H19N3O3 | ['[8*]CC', '[9*]n1nccc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[... |
Nc1cc(CCOc2cc(Cl)ccc2Cl)[nH]n1 | {
"ESOL (logS)": -5.996963,
"LogP": 2.9202000000000004,
"Molecular Weight": 272.135,
"QED": 0.898934362429461
} | C11H11Cl2N3O | ['[14*]c1cc(N)n[nH]1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[4*]CC[8*]', '[14*]c1cc(N)n[nH]1', ['8', '14']]] |
CC12CC(c3ccccc3O1)N(C(=O)c1ccc(Br)o1)C(=O)N2c1ccccc1 | {
"ESOL (logS)": -7.246045400000002,
"LogP": 5.364500000000004,
"Molecular Weight": 453.2920000000001,
"QED": 0.5240161109691053
} | C22H17BrN2O4 | ['[10*]N1C(=O)N([10*])C2(C)CC1c1ccccc1O2', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[10*]N1C(=O)N([10*])C2(C)CC1c1ccccc1O2', ['1', '10']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[10*]N1C(=O)N([10*])C2(C)CC1c1ccccc1O2', '[16*]c1ccccc1', ['10', '16']]] |
O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccncc1 | {
"ESOL (logS)": -5.357483800000001,
"LogP": 3.905100000000002,
"Molecular Weight": 286.334,
"QED": 0.6068693155423649
} | C19H14N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)-c1ccccc1C2', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)-c1ccccc1C2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C(NC1CCN(C2CC2)CC1)c1ccncc1 | {
"ESOL (logS)": -4.2230872,
"LogP": 1.4381999999999997,
"Molecular Weight": 245.326,
"QED": 0.8761020578536974
} | C14H19N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1ccc(C(C)C)c(O)c1Br | {
"ESOL (logS)": -4.128033000000001,
"LogP": 3.5865200000000024,
"Molecular Weight": 229.117,
"QED": 0.7796618132651244
} | C10H13BrO | ['[16*]c1ccc(C)c(Br)c1O', '[8*]C(C)C'] | [['[8*]C(C)C', '[16*]c1ccc(C)c(Br)c1O', ['8', '16']]] |
CCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 | {
"ESOL (logS)": -4.2219228,
"LogP": 2.646700000000001,
"Molecular Weight": 252.33899999999994,
"QED": 0.8798788071189542
} | C12H16N2O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', ['5', '14']]] |
CCOc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1 | {
"ESOL (logS)": -8.214049800000002,
"LogP": 4.529600000000003,
"Molecular Weight": 346.839,
"QED": 0.7380314975146811
} | C17H15ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1 | {
"ESOL (logS)": -5.962167200000001,
"LogP": 2.2454,
"Molecular Weight": 324.44600000000014,
"QED": 0.9235061173757532
} | C16H24N2O3S | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
NC(=O)CC1CCN(C(=O)Nc2cccnc2-n2cccn2)CC1 | {
"ESOL (logS)": -5.2474892,
"LogP": 1.386599999999999,
"Molecular Weight": 328.37600000000015,
"QED": 0.8840838022758588
} | C16H20N6O2 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1 | {
"ESOL (logS)": -8.916007800000003,
"LogP": 3.452980000000002,
"Molecular Weight": 471.39200000000017,
"QED": 0.59366980198293
} | C23H24Cl2N6O | ['Cl', '[5*]N1CCC[C@H]1C#N', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1CCC[C@H]1C#N', ['1', '5']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1ccc(Cl)cc1)C1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -6.649791000000001,
"LogP": 3.3293000000000017,
"Molecular Weight": 335.86000000000007,
"QED": 0.9317733851391552
} | C16H18ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCC([15*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O | {
"ESOL (logS)": -20.522175000000004,
"LogP": 5.3391000000000135,
"Molecular Weight": 1160.4099999999999,
"QED": 0.05357832981907272
} | C59H93N5O18 | ['[8*]CC', '[13*][C@@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H]([15*])[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)NNC(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]... | [['[1*]C(=O)NNC(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]... |
CSc1ccc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)cc1 | {
"ESOL (logS)": -6.871444200000002,
"LogP": 3.8499000000000025,
"Molecular Weight": 329.35600000000005,
"QED": 0.7364220391603781
} | C16H12FN3O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1ccccc1CNC(=O)CN1CCN(Cc2ccccc2)C1=O | {
"ESOL (logS)": -7.7799052,
"LogP": 2.5490200000000005,
"Molecular Weight": 337.423,
"QED": 0.8806371293456289
} | C20H23N3O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCn1c(SC(C)C(=O)OC)nc2cc(Cl)ccc21 | {
"ESOL (logS)": -7.8062012,
"LogP": 2.989700000000002,
"Molecular Weight": 328.821,
"QED": 0.6024610217889859
} | C14H17ClN2O3S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2cc(Cl)ccc21', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['11', '14']]] |
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cncc(Nc3ncccn3)n2)cc1C | {
"ESOL (logS)": -7.543407800000001,
"LogP": 3.152840000000001,
"Molecular Weight": 410.5030000000001,
"QED": 0.689321303514077
} | C20H22N6O2S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N1CCC[C@@H]1[13*]', '[14*]c1cncc([14*])n1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[5*]N1CCC[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1cncc([14*])n1', ['13', '14']]] |
Cc1ccc2ncc(C(=O)Nc3ccc(NC(=O)C4CC4)cc3)n2c1 | {
"ESOL (logS)": -6.520567400000002,
"LogP": 3.243520000000001,
"Molecular Weight": 334.37900000000013,
"QED": 0.7689032244752664
} | C19H18N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1nnc(CN(C)Cc2ccc(Sc3ccccc3)cc2)n1C | {
"ESOL (logS)": -8.5098096,
"LogP": 3.9067200000000026,
"Molecular Weight": 338.4800000000001,
"QED": 0.6823699199082558
} | C19H22N4S | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN(C)C(=O)COc1cccc(CNC(=O)c2cccc(C#N)c2)c1 | {
"ESOL (logS)": -7.2735762,
"LogP": 1.95528,
"Molecular Weight": 337.379,
"QED": 0.8733326369223432
} | C19H19N3O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', [... |
COc1ccc(F)cc1NCc1cc(C#N)n(C)c1C | {
"ESOL (logS)": -6.032478200000002,
"LogP": 2.9650000000000016,
"Molecular Weight": 273.31100000000004,
"QED": 0.9313452893987059
} | C15H16FN3O | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C#N)n(C)c1C'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(C#N)n(C)c1C', ['8', '16']]] |
C=C(C)[C@@H]1CC[C@]2(COC(=O)C(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.476791200000005,
"LogP": 8.594200000000008,
"Molecular Weight": 526.8460000000003,
"QED": 0.295742351310342
} | C35H58O3 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['8', '15']]] |
CC(C)(C)c1cc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)[nH]n1 | {
"ESOL (logS)": -6.8946228000000005,
"LogP": 2.5203999999999995,
"Molecular Weight": 348.834,
"QED": 0.7254761703934628
} | C17H21ClN4O2 | ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=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', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]... |
CCOC(=O)N1CCC(NC(=O)COc2ccccc2CC)CC1 | {
"ESOL (logS)": -7.5132662,
"LogP": 2.3648999999999996,
"Molecular Weight": 334.41600000000017,
"QED": 0.8670899843148131
} | C18H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '... |
S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1 | {
"ESOL (logS)": -5.303223400000002,
"LogP": 3.607700000000002,
"Molecular Weight": 307.80200000000013,
"QED": 0.7916413954987288
} | C15H14ClNO2S | ['[14*]c1ccc(C(=S)N2CCOCC2)o1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1ccc(C(=S)N2CCOCC2)o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC | {
"ESOL (logS)": -10.595528600000005,
"LogP": 5.534700000000005,
"Molecular Weight": 541.3980000000003,
"QED": 0.4094313909648195
} | C26H25BrN2O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(Br)cc1', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1cc([14*])on1', ['10', '14']]... |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1S(N)(=O)=O | {
"ESOL (logS)": -9.991575400000002,
"LogP": 4.3968000000000025,
"Molecular Weight": 461.5470000000002,
"QED": 0.44038676196285775
} | C24H23N5O3S | ['[16*]c1cc(C)c([16*])c(C)c1', '[8*]CCC#N', '[3*]O[3*]', '[16*]c1cc([16*])c(S(N)(=O)=O)cc1N', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(S(N)(=O)=O)cc1N', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(S(N)(=O)=O)cc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]CCC#N', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
COc1ccc2c(ccn2CC(=O)N(C)Cc2ccc(O)cc2)c1 | {
"ESOL (logS)": -7.120039000000001,
"LogP": 3.0141000000000018,
"Molecular Weight": 324.38,
"QED": 0.7847556055563102
} | C19H20N2O3 | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C(O)[C@@H]1CSC(c2ccccc2)N1 | {
"ESOL (logS)": -3.2165980000000003,
"LogP": 1.4747999999999999,
"Molecular Weight": 209.27000000000007,
"QED": 0.7741754944394756
} | C10H11NO2S | ['[6*]C(=O)O', '[13*]C1N[C@H]([13*])CS1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[13*]C1N[C@H]([13*])CS1', ['6', '13']], ['[13*]C1N[C@H]([13*])CS1', '[16*]c1ccccc1', ['13', '16']]] |
O=C(O)CCCCCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 | {
"ESOL (logS)": -8.664762,
"LogP": 2.7285000000000004,
"Molecular Weight": 374.48500000000007,
"QED": 0.716931458220484
} | C20H30N4O3 | ['[4*]CCCCCC(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CCN([5*])C2', ['1', '5']], ['[4*]CCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1', ['5', '16']]] |
COCC1CN(S(=O)(=O)Cc2ccc(C)cc2)Cc2cn(C)nc21 | {
"ESOL (logS)": -6.513222800000001,
"LogP": 1.8041200000000004,
"Molecular Weight": 349.45600000000013,
"QED": 0.825683138325317
} | C17H23N3O3S | ['[3*]OC', '[4*]CC1CN([5*])Cc2cn(C)nc21', '[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[4*]CC1CN([5*])Cc2cn(C)nc21', ['3', '4']], ['[4*]CC1CN([5*])Cc2cn(C)nc21', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)c1ccc(S(=O)(=O)NCCC#N)cc1 | {
"ESOL (logS)": -6.1017492,
"LogP": 2.00198,
"Molecular Weight": 252.33899999999997,
"QED": 0.8147489068056802
} | C12H16N2O2S | ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC#N'] | [['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1ccc(C2CCCNC2)nc1 | {
"ESOL (logS)": -2.6705431999999996,
"LogP": 0.6474999999999997,
"Molecular Weight": 205.26099999999997,
"QED": 0.744427835081227
} | C11H15N3O | ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', '[15*]C1CCCNC1'] | [['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1ccc([16*])cn1', '[15*]C1CCCNC1', ['14', '15']]] |
Cc1nnc(CNC(=O)Cc2c(C)nc(-c3cccnc3)[nH]c2=O)o1 | {
"ESOL (logS)": -5.4912298,
"LogP": 0.6906399999999997,
"Molecular Weight": 340.343,
"QED": 0.6993144614441482
} | C16H16N6O3 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1', ['14', '16']]] |
COC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1 | {
"ESOL (logS)": -5.7151522,
"LogP": 3.1686000000000014,
"Molecular Weight": 331.44100000000003,
"QED": 0.8118418826246594
} | C17H21N3O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nn(C)/c(=N/C2CCCCC2)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nn(C)/c(=N/C2CCCCC2)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1ccccc1Cl)c1ccccc1-n1cnnn1 | {
"ESOL (logS)": -5.1401102000000005,
"LogP": 2.5680000000000005,
"Molecular Weight": 299.721,
"QED": 0.8064904650089518
} | C14H10ClN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1c(Br)cccc1Cn1ccnc1-c1cnccn1 | {
"ESOL (logS)": -6.016417800000001,
"LogP": 3.4593200000000017,
"Molecular Weight": 329.2010000000001,
"QED": 0.7390681812805008
} | C15H13BrN4 | ['[16*]c1cccc(Br)c1C', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1cnccn1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Br)c1C', ['8', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1cnccn1', ['14', '14']]] |
CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -13.424827400000005,
"LogP": 6.690500000000007,
"Molecular Weight": 599.002,
"QED": 0.3143558863469353
} | C32H34Cl3N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CC1([15*])[15*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', ['6', '15']], ['[4*]C[8*]', '[... |
Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(Cl)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -5.301591600000001,
"LogP": -1.6075,
"Molecular Weight": 487.7930000000002,
"QED": 0.19886666485042007
} | C17H19ClN5O8P | ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[16*]c1cccc(Cl)c1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O'] | [['[3*]OP(=O)([O-])O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
O=C(CSc1ccncc1)N1CCCc2ccccc21 | {
"ESOL (logS)": -5.611633800000002,
"LogP": 3.153100000000002,
"Molecular Weight": 284.384,
"QED": 0.8117929990918881
} | C16H16N2OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
Nc1ccc2onc(CC(=O)Nc3ccc(F)cc3F)c2c1 | {
"ESOL (logS)": -5.3519836000000005,
"LogP": 2.8694000000000006,
"Molecular Weight": 303.26800000000003,
"QED": 0.7289787594651468
} | C15H11F2N3O2 | ['[14*]c1noc2ccc(N)cc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccc(N)cc12', ['8', '14']]] |
CC(C)N(C)C(=O)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -5.4790346,
"LogP": 3.0656000000000017,
"Molecular Weight": 261.24299999999994,
"QED": 0.8364704451056377
} | C12H14F3NO2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCS(=O)(=O)N1CCC(C(=O)Oc2cc(C)ccc2Cl)CC1 | {
"ESOL (logS)": -6.328035200000001,
"LogP": 2.615520000000001,
"Molecular Weight": 345.84800000000007,
"QED": 0.6212713837242821
} | C15H20ClNO4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc(C)ccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1nn(C)c2cn(CC(=O)N3CCN(c4ncccn4)CC3)nc12 | {
"ESOL (logS)": -3.7791468,
"LogP": 0.21702,
"Molecular Weight": 340.3910000000001,
"QED": 0.6778979227601792
} | C16H20N8O | ['[9*]n1cc2c(n1)c(C)nn2C', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)c(C)nn2C', ['8', '9']]] |
Cc1nnnn1-c1cccc(NC(=O)CCOCC(C)C)c1 | {
"ESOL (logS)": -7.6811788,
"LogP": 1.97192,
"Molecular Weight": 303.366,
"QED": 0.7908097127468595
} | C15H21N5O2 | ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COCCC1CN(C(=O)c2ccccc2C#N)CCO1 | {
"ESOL (logS)": -5.1413254,
"LogP": 1.43578,
"Molecular Weight": 274.32000000000005,
"QED": 0.8330695757532941
} | C15H18N2O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1C#N', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CCOC(=O)c1cnn(-c2ccc3nnc(C)n3n2)c1N | {
"ESOL (logS)": -3.4188662,
"LogP": 0.37731999999999977,
"Molecular Weight": 287.2830000000001,
"QED": 0.6924022630579675
} | C12H13N7O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[14*]c1ccc2nnc(C)n2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[14*]c1ccc2nnc(C)n2n1', ['9', '14']]] |
CCOC(=O)CCC1NCCc2c(OC(F)F)cccc21 | {
"ESOL (logS)": -7.5811684,
"LogP": 2.818100000000001,
"Molecular Weight": 299.31699999999995,
"QED": 0.8206083371937355
} | C15H19F2NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC1NCCc2c([16*])cccc21', '[3*]OC(F)F'] | [['[1*]C(=O)CCC1NCCc2c([16*])cccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)F', '[1*]C(=O)CCC1NCCc2c([16*])cccc21', ['3', '16']]] |
O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccccn1 | {
"ESOL (logS)": -7.0705360000000015,
"LogP": 3.885500000000002,
"Molecular Weight": 347.20500000000004,
"QED": 0.7790480255351855
} | C16H12Cl2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
N#Cc1ccc(OC2CN(C(=O)NCc3cn4ccccc4n3)C2)cc1 | {
"ESOL (logS)": -5.930375,
"LogP": 2.1787799999999997,
"Molecular Weight": 347.37800000000004,
"QED": 0.7840765182807657
} | C19H17N5O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
CCC[NH2+][C@@H](C)c1csc([C@@H]2C[NH+](C)CCN2C)n1 | {
"ESOL (logS)": -4.771313600000002,
"LogP": -0.32129999999999725,
"Molecular Weight": 284.47299999999996,
"QED": 0.7774970539489209
} | C14H28N4S+2 | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[14*]c1csc([14*])n1', '[13*][C@@H]1C[NH+](C)CCN1C'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[13*][C@@H]1C[NH+](C)CCN1C', '[14*]c1csc([14*])n1', ['13', '14']]] |
O=C(Cc1cccc(C(F)(F)F)c1)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.874928800000001,
"LogP": 2.3766000000000007,
"Molecular Weight": 328.3340000000001,
"QED": 0.9021014911275502
} | C16H19F3N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1ccc(F)c(Cn2c(-c3cccs3)noc2=O)c1 | {
"ESOL (logS)": -5.185116800000001,
"LogP": 2.6238800000000007,
"Molecular Weight": 301.3020000000001,
"QED": 0.7452152680824407
} | C14H8FN3O2S | ['[16*]c1cc(C#N)ccc1F', '[8*]C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']], ['[9*]n1c([14*])noc1=O', '[14*]c1cccs1', ['14', '14']]] |
CCOC(=O)Cn1c(CCNC(C)=O)nc2ccccc21 | {
"ESOL (logS)": -6.483016999999999,
"LogP": 1.2779999999999996,
"Molecular Weight": 289.33500000000004,
"QED": 0.812987099060139
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1ccc(C(=O)NCc2noc(-c3cccs3)n2)s1 | {
"ESOL (logS)": -6.183133400000002,
"LogP": 3.0980200000000018,
"Molecular Weight": 305.384,
"QED": 0.8039567201089471
} | C13H11N3O2S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl | {
"ESOL (logS)": -8.143506600000002,
"LogP": 3.803720000000003,
"Molecular Weight": 419.865,
"QED": 0.6351151672790861
} | C19H15ClFN3O3S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[8*]CS(=O)(=O)c1ncc(Cl)c([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[8*]CS(=O)(=O)c1ncc(Cl)c([14*])n1', ['6', '14']], ['[8*]CS(=O)(=O)c1ncc(Cl)c([14*])n1', '[16*]c1ccccc1F', ['8', '16']]] |
O=S(=O)(c1cccc(F)c1)N1CCOC(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.6840606000000005,
"LogP": 2.727000000000001,
"Molecular Weight": 339.363,
"QED": 0.8637851297475803
} | C16H15F2NO3S | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCOC([13*])C1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCC(NC(=O)Cc1ccc(F)c(F)c1)c1ccncc1 | {
"ESOL (logS)": -7.138914600000001,
"LogP": 3.169800000000002,
"Molecular Weight": 290.313,
"QED": 0.9186871874067234
} | C16H16F2N2O | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(=O)c1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -7.0409066000000005,
"LogP": 2.849000000000001,
"Molecular Weight": 328.393,
"QED": 0.7069083891820582
} | C17H16N2O3S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
CNC(=O)c1c(C)nc(N)nc1-c1ccccc1OC(C)C | {
"ESOL (logS)": -5.574287,
"LogP": 2.18102,
"Molecular Weight": 300.3620000000001,
"QED": 0.9028981855060757
} | C16H20N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)NC1C=CC(CO)C1 | {
"ESOL (logS)": -7.4711264,
"LogP": 2.3758,
"Molecular Weight": 347.80200000000013,
"QED": 0.7831236489934287
} | C17H18ClN3O3 | ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1C=CC([15*])C1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C=CC([15*])C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CO', '[15*]C1C=CC([15*])C1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCCC1CCN(c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)C1 | {
"ESOL (logS)": -7.005453600000002,
"LogP": 2.8639400000000013,
"Molecular Weight": 342.4470000000002,
"QED": 0.9040492917567735
} | C18H26N6O | ['[8*]CCC', '[5*]N1CCC([15*])C1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[1*]C(C)=O', '[9*]n1nc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CCC', '[5*]N1CCC([15*])C1', ['8', '15']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc([14*])n1', ['9', '14']]] |
O=[N+]([O-])c1ccc(SCC(O)CO)c2nonc12 | {
"ESOL (logS)": -4.9248438,
"LogP": 0.5762999999999998,
"Molecular Weight": 271.25399999999996,
"QED": 0.4595314538222932
} | C9H9N3O5S | ['[16*]c1ccc([N+](=O)[O-])c2nonc12', '[11*]S[11*]', '[4*]CC(O)CO'] | [['[4*]CC(O)CO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', ['11', '16']]] |
Cn1cnnc1-c1ccccc1NC(=O)Cc1c(F)cccc1Cl | {
"ESOL (logS)": -6.784771400000001,
"LogP": 3.4558000000000018,
"Molecular Weight": 344.77700000000004,
"QED": 0.7881626765699558
} | C17H14ClFN4O | ['[14*]c1nncn1C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[14*]c1nncn1C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1sc2ncnc(SCC(=O)N3CCCCCC3)c2c1C | {
"ESOL (logS)": -6.205876800000001,
"LogP": 3.8028400000000024,
"Molecular Weight": 335.4980000000001,
"QED": 0.632055959892289
} | C16H21N3OS2 | ['[14*]c1ncnc2sc(C)c(C)c12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)c(C)c12', ['11', '14']]] |
CCn1cc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cn1 | {
"ESOL (logS)": -4.472446199999999,
"LogP": 1.3604999999999998,
"Molecular Weight": 325.37600000000003,
"QED": 0.7261119383371751
} | C16H19N7O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1ccnc2ncnn12'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1ccnc2ncnn12', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | {
"ESOL (logS)": -7.056253,
"LogP": 1.4818199999999997,
"Molecular Weight": 382.3720000000001,
"QED": 0.5783684537904719
} | C20H18N2O6 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']]] |
CC[C@@H](CCO)C[NH2+][C@H]1CCc2cc(N)ccc21 | {
"ESOL (logS)": -6.269846599999999,
"LogP": 1.2280999999999997,
"Molecular Weight": 249.378,
"QED": 0.6639968545937035
} | C15H25N2O+ | ['[4*]C[C@@H](CC)CCO', '[5*][NH2+][C@H]1CCc2cc(N)ccc21'] | [['[4*]C[C@@H](CC)CCO', '[5*][NH2+][C@H]1CCc2cc(N)ccc21', ['4', '5']]] |
COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N=C(N)N.Cl | {
"ESOL (logS)": -7.7464906000000004,
"LogP": 2.3257199999999996,
"Molecular Weight": 439.88500000000016,
"QED": 0.2580463711203898
} | C16H18ClN7O4S | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[16*]', '[3*]OC', '[14*]c1nc2sc(C)cn2c1/C=N/N=C(N)N', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[16*]', ['3', '16']], ['[14*]c1nc2sc(C)cn2c1/C=N/N=C(N)N', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[16*]', ['14', '16']]] |
Fc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1 | {
"ESOL (logS)": -5.444035,
"LogP": 3.008800000000001,
"Molecular Weight": 293.305,
"QED": 0.6314062537921199
} | C16H12FN5 | ['[16*]c1cccc(F)c1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc2[nH]ncc2c1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc2[nH]ncc2c1', ['14', '16']]] |
[11CH3]N1CCC[C@H]1COc1cnc(Cl)c(Oc2ccnc(F)c2)c1 | {
"ESOL (logS)": -7.524723088320002,
"LogP": 3.5344000000000024,
"Molecular Weight": 336.78243360000005,
"QED": 0.7815886609531709
} | C16H17ClFN3O2 | ['[13*][C@@H]1CCCN1[11CH3]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cnc(Cl)c([16*])c1', '[3*]O[3*]', '[16*]c1ccnc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cnc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc(F)c1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCN1[11CH3]', ['8', '13']]] |
O=C(CN1CCN(Cc2cccs2)CC1)Nc1cccc(F)c1 | {
"ESOL (logS)": -6.942683400000001,
"LogP": 2.6435000000000004,
"Molecular Weight": 333.432,
"QED": 0.9136389861086173
} | C17H20FN3OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC1=CC(=O)C(C)=C(CC(C)=O)C1=O | {
"ESOL (logS)": -3.6943035999999996,
"LogP": 0.9641,
"Molecular Weight": 208.21299999999997,
"QED": 0.648069342006636
} | C11H12O4 | ['COC1=CC(=O)C(C)=C(CC(C)=O)C1=O'] | [] |
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1C | {
"ESOL (logS)": -8.821255200000001,
"LogP": 3.101020000000002,
"Molecular Weight": 361.8730000000001,
"QED": 0.7434773913260133
} | C19H24ClN3O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ... |
C=CC1NCCc2cc(Br)cc(F)c21 | {
"ESOL (logS)": -3.9013616000000013,
"LogP": 2.961000000000001,
"Molecular Weight": 256.118,
"QED": 0.7615307433953011
} | C11H11BrFN | ['C=CC1NCCc2cc(Br)cc(F)c21'] | [] |
CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 | {
"ESOL (logS)": -14.769754600000004,
"LogP": 5.521000000000005,
"Molecular Weight": 478.6330000000003,
"QED": 0.39345112946469635
} | C29H38N2O4 | ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C... |
Cc1ccc2c(ccn2CCC(=O)NC2=CC3N=CC=C3C=C2)c1 | {
"ESOL (logS)": -6.575976000000001,
"LogP": 3.2891200000000014,
"Molecular Weight": 317.39200000000005,
"QED": 0.9239133077501068
} | C20H19N3O | ['[9*]n1ccc2cc(C)ccc21', '[1*]C(=O)CC[8*]', '[5*]NC1=CC2N=CC=C2C=C1'] | [['[1*]C(=O)CC[8*]', '[5*]NC1=CC2N=CC=C2C=C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(C)ccc21', ['8', '9']]] |
CCCn1cc(NC(=O)Cn2c(CC)nc3ccccc32)ccc1=O | {
"ESOL (logS)": -7.751881200000001,
"LogP": 2.809100000000001,
"Molecular Weight": 338.41100000000006,
"QED": 0.7512697826544983
} | C19H22N4O2 | ['[8*]CCC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[8*]CCC', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COc1ccc(OC)c(C2(C(C)=O)CCCCC2)c1 | {
"ESOL (logS)": -6.4302248,
"LogP": 3.4947000000000026,
"Molecular Weight": 262.3489999999999,
"QED": 0.8328248157532638
} | C16H22O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[15*]C1([15*])CCCCC1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[15*]C1([15*])CCCCC1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
COCCN1CCN(c2nc(C3CCCC3)nc3c2cnn3C)CC1 | {
"ESOL (logS)": -6.3409296,
"LogP": 1.7892999999999994,
"Molecular Weight": 344.4630000000001,
"QED": 0.8241297033463889
} | C18H28N6O | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', '[15*]C1CCCC1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[14*]c1nc([14*])c2cnn(C)c2n1', '[15*]C1CCCC1', ['14', '15']]] |
CC(NC1=NS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.367713,
"LogP": 2.215,
"Molecular Weight": 330.3650000000001,
"QED": 0.9134281231151445
} | C16H14N2O4S | ['[4*]C([8*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C([8*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1csc(-c2ccc(NC(=O)N3CCOCC3C3CC3)cc2)n1 | {
"ESOL (logS)": -6.228971000000001,
"LogP": 3.7612200000000025,
"Molecular Weight": 343.45200000000006,
"QED": 0.9230383897784487
} | C18H21N3O2S | ['[14*]c1nc(C)cs1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']], ['[14*]c1nc(C)cs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(C)c1cc(C(=O)N2CCC(c3cnccn3)CC2)[nH]n1 | {
"ESOL (logS)": -4.518821000000001,
"LogP": 2.5170000000000003,
"Molecular Weight": 313.40500000000003,
"QED": 0.9241660007058459
} | C17H23N5O | ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[14*]c1cnccn1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cn1c(=O)ccn(CC(=O)NC2(c3ccc(Cl)cc3)CCC2)c1=O | {
"ESOL (logS)": -5.439852400000001,
"LogP": 1.3960000000000004,
"Molecular Weight": 347.8020000000002,
"QED": 0.9081207780084878
} | C17H18ClN3O3 | ['[9*]n1ccc(=O)n(C)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COc1cc(C2CC(=O)Nc3c(-c4ccc(Cl)cc4)nsc32)c(OC)c2c1OCO2 | {
"ESOL (logS)": -7.980960200000003,
"LogP": 4.683500000000002,
"Molecular Weight": 444.89600000000024,
"QED": 0.6288738615899809
} | C21H17ClN2O5S | ['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)N(Cc1ccccc1)C(=O)c1ccc(-c2cnco2)cc1 | {
"ESOL (logS)": -8.095642400000003,
"LogP": 4.392400000000004,
"Molecular Weight": 320.392,
"QED": 0.700083592147073
} | C20H20N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc2c(c1)C(n1ncc(C#N)c1N)CCCO2 | {
"ESOL (logS)": -3.3642459999999996,
"LogP": 2.4074,
"Molecular Weight": 268.31999999999994,
"QED": 0.8611827097237504
} | C15H16N4O | ['Cc1ccc2c(c1)C(n1ncc(C#N)c1N)CCCO2'] | [] |
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -14.207535400000006,
"LogP": -1.644399999999991,
"Molecular Weight": 625.7270000000001,
"QED": 0.10121556326563619
} | C31H43N7O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]'... |
O=c1[nH]c2nc(N3CCCCCC3)ncc2c(=O)n1-c1cccc(F)c1 | {
"ESOL (logS)": -4.3140676,
"LogP": 1.9885,
"Molecular Weight": 355.373,
"QED": 0.759967867762026
} | C18H18FN5O2 | ['[9*]n1c(=O)[nH]c2nc([14*])ncc2c1=O', '[5*]N1CCCCCC1', '[16*]c1cccc(F)c1'] | [['[5*]N1CCCCCC1', '[9*]n1c(=O)[nH]c2nc([14*])ncc2c1=O', ['5', '14']], ['[9*]n1c(=O)[nH]c2nc([14*])ncc2c1=O', '[16*]c1cccc(F)c1', ['9', '16']]] |
Cc1cc(F)ccc1CCNC(=O)C(C)Cc1c(C)nn(C)c1C | {
"ESOL (logS)": -7.974731800000001,
"LogP": 3.0219600000000018,
"Molecular Weight": 331.43500000000006,
"QED": 0.8843142405413023
} | C19H26FN3O | ['[16*]c1ccc(F)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCCCC1C | {
"ESOL (logS)": -5.816957200000002,
"LogP": 3.2746200000000023,
"Molecular Weight": 326.44300000000015,
"QED": 0.868144026284345
} | C14H18N2O3S2 | ['[12*]S(=O)(=O)c1cc([14*])sc1C', '[14*]c1ccno1', '[5*]N1CCCCC1C'] | [['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['5', '12']], ['[12*]S(=O)(=O)c1cc([14*])sc1C', '[14*]c1ccno1', ['14', '14']]] |
Cn1cccc(NC(=O)c2csc(-c3ccsc3)n2)c1=O | {
"ESOL (logS)": -5.344087,
"LogP": 2.8226000000000004,
"Molecular Weight": 317.39500000000004,
"QED": 0.8076755468144324
} | C14H11N3O2S2 | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
CCCNC(=O)CCNC(=O)Nc1ccccc1-n1nc(C)cc1C | {
"ESOL (logS)": -8.2792444,
"LogP": 2.5269400000000006,
"Molecular Weight": 343.4310000000001,
"QED": 0.7216860984129182
} | C18H25N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccccc1[16*]', ['9', '16... |
NC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1 | {
"ESOL (logS)": -5.1295394000000005,
"LogP": 3.5843000000000016,
"Molecular Weight": 335.39200000000005,
"QED": 0.5201255804936459
} | C17H13N5OS | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)sc1c(N)ncnc12'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)sc1c(N)ncnc12', ['16', '16']]] |
Cc1scc2nc(C(=O)N3CCN(C(C)C)CC3)nc(N(C)C)c12 | {
"ESOL (logS)": -5.2245352,
"LogP": 2.2319199999999997,
"Molecular Weight": 347.4880000000001,
"QED": 0.852179402808499
} | C17H25N5OS | ['[14*]c1nc([14*])c2c(C)scc2n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C(C)C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc([14*])c2c(C)scc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)scc2n1', ['6', '14']]] |
CN1C(=O)C2(CCN(C(=O)c3ccc(F)cc3)C2)c2ccccc21 | {
"ESOL (logS)": -4.0881810000000005,
"LogP": 2.5860000000000003,
"Molecular Weight": 324.3550000000001,
"QED": 0.8088683773747473
} | C19H17FN2O2 | ['[5*]N1CCC2(C1)C(=O)N(C)c1ccccc12', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C1)C(=O)N(C)c1ccccc12', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
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