smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCSCC(=O)C(F)(F)F | {
"ESOL (logS)": -8.4650488,
"LogP": 3.431300000000002,
"Molecular Weight": 228.27899999999994,
"QED": 0.6208602453143157
} | C9H15F3OS | ['[4*]CCCCCC', '[11*]S[11*]', '[4*]CC(=O)C(F)(F)F'] | [['[4*]CCCCCC', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)C(F)(F)F', '[11*]S[11*]', ['4', '11']]] |
CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.117196000000001,
"LogP": 4.242300000000003,
"Molecular Weight": 297.18499999999995,
"QED": 0.843584324035107
} | C14H14Cl2N2O | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccncc1[16*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1[16*]', ['8', '16']]] |
COc1ccc(S(=O)(=O)NCC2(CO)CC2)c(C)c1 | {
"ESOL (logS)": -6.317547599999999,
"LogP": 1.0544199999999997,
"Molecular Weight": 285.365,
"QED": 0.8190788565748299
} | C13H19NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']]] |
O=C(O)CC[C@H](NC(=O)N[C@@H](CS)C(=O)O)C(=O)O | {
"ESOL (logS)": -6.220125,
"LogP": -1.0133999999999992,
"Molecular Weight": 294.2850000000001,
"QED": 0.3133535029361035
} | C9H14N2O7S | ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](CS)C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CS)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
CCC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)ccc2O)cc1C | {
"ESOL (logS)": -7.227983000000002,
"LogP": 3.1583400000000017,
"Molecular Weight": 348.42400000000004,
"QED": 0.773246604006113
} | C17H20N2O4S | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1O'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
C1=CC2CC3CC=CCC3=C(c3nnc4nnc5c6ccccc6[nH]c5n34)C2C=C1 | {
"ESOL (logS)": -5.537780200000003,
"LogP": 4.6357000000000035,
"Molecular Weight": 392.46600000000007,
"QED": 0.4793064287551094
} | C24H20N6 | ['C1=CC2CC3CC=CCC3=C(c3nnc4nnc5c6ccccc6[nH]c5n34)C2C=C1'] | [] |
O=C(Oc1ccccc1)c1ccccc1I | {
"ESOL (logS)": -5.4090774,
"LogP": 3.5104000000000015,
"Molecular Weight": 324.11699999999996,
"QED": 0.48002990010300284
} | C13H9IO2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1I'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1I', ['6', '16']]] |
CC[C@](C)([C@@H](NC)c1ccc(F)c(C)c1)[NH+](C)C | {
"ESOL (logS)": -5.9889136,
"LogP": 1.70782,
"Molecular Weight": 253.38499999999996,
"QED": 0.8164788341470146
} | C15H26FN2+ | ['[4*][C@@H]([8*])[C@@]([4*])(C)CC', '[5*]NC', '[16*]c1ccc(F)c(C)c1', '[5*][NH+](C)C'] | [['[4*][C@@H]([8*])[C@@]([4*])(C)CC', '[5*][NH+](C)C', ['4', '5']], ['[4*][C@@H]([8*])[C@@]([4*])(C)CC', '[5*]NC', ['4', '5']], ['[4*][C@@H]([8*])[C@@]([4*])(C)CC', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
CCC[NH2+][C@@H]1CC[C@H](Cc2[nH+]ccn2CC)[C@@H]1C | {
"ESOL (logS)": -6.4959926,
"LogP": 1.2527000000000004,
"Molecular Weight": 251.418,
"QED": 0.7899097682444087
} | C15H29N3+2 | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@@H]1CC[C@H]([15*])[C@@H]1C', '[8*]C[8*]', '[9*]n1cc[nH+]c1[14*]', '[8*]CC'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CC[C@H]([15*])[C@@H]1C', ['5', '15']], ['[8*]CC', '[9*]n1cc[nH+]c1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc[nH+]c1[14*]', ['8', '14']], ['[8*]C[8*]', '[15*][C@@H]1CC[C@H]([15*])[C@@H]1C', ['8', '15']]] |
CCNCCCCOc1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -10.608090000000002,
"LogP": 4.045900000000003,
"Molecular Weight": 283.415,
"QED": 0.7011184370590291
} | C19H25NO | ['[4*]CC', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cccc2nsnc12 | {
"ESOL (logS)": -7.395355800000002,
"LogP": 5.213820000000002,
"Molecular Weight": 405.2660000000001,
"QED": 0.5059158258449281
} | C17H10Cl2N4O2S | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2nsnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
CC(C)(C)c1nc(CC(=O)Nc2ccccc2C#N)cs1 | {
"ESOL (logS)": -5.787166200000001,
"LogP": 3.4934800000000017,
"Molecular Weight": 299.399,
"QED": 0.943030815261678
} | C16H17N3OS | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -9.3611298,
"LogP": 5.216700000000001,
"Molecular Weight": 483.3240000000001,
"QED": 0.268110680770612
} | C21H11F6N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(F)c(F)c1F', '[3*]O[3*]', '[16*]c1cccc2[nH]c(=O)[nH]c12', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)c(F)c1F', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]c(=O)[nH]c12', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)c(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1',... |
O=C(c1ncoc1C1CCCO1)N1CCCC2(CCCCC2)C1 | {
"ESOL (logS)": -5.369123400000001,
"LogP": 3.712600000000003,
"Molecular Weight": 318.4170000000001,
"QED": 0.8338346520083249
} | C18H26N2O3 | ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[13*]C1CCCO1', '[5*]N1CCCC2(CCCCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCCCC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1ncoc1[14*]', ['13', '14']]] |
On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1 | {
"ESOL (logS)": -6.114811600000001,
"LogP": 3.921400000000002,
"Molecular Weight": 319.408,
"QED": 0.7194267168207736
} | C20H21N3O | ['[14*]c1nn(O)cc1[16*]', '[15*]C1CCNCC1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[14*]c1nn(O)cc1[16*]', '[16*]c1cccc([16*])c1', ['14', '16']], ['[15*]C1CCNCC1', '[14*]c1nn(O)cc1[16*]', ['15', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(SCC(=O)N(C)Cc2ccc(C)s2)cc1 | {
"ESOL (logS)": -8.413062000000002,
"LogP": 3.815820000000003,
"Molecular Weight": 321.46700000000004,
"QED": 0.7576841534860048
} | C16H19NO2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(O)/C=C/C(=O)c1nccc2c1[nH]c1ccccc12 | {
"ESOL (logS)": -4.980735200000001,
"LogP": 2.539600000000001,
"Molecular Weight": 266.25600000000003,
"QED": 0.5633628523453619
} | C15H10N2O3 | ['[7*]=CC(=O)O', '[6*]C(=O)C=[7*]', '[14*]c1nccc2c1[nH]c1ccccc12'] | [['[6*]C(=O)C=[7*]', '[14*]c1nccc2c1[nH]c1ccccc12', ['6', '14']], ['[7*]=CC(=O)O', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Nc1nc(N)c2c(OCc3ccccc3F)cccc2n1 | {
"ESOL (logS)": -4.9433717999999995,
"LogP": 2.5123000000000006,
"Molecular Weight": 284.29400000000004,
"QED": 0.7712956751033611
} | C15H13FN4O | ['[16*]c1cccc2nc(N)nc(N)c12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2nc(N)nc(N)c12', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC1(C)Oc2ccc(NC(=O)c3ccccc3F)cc2NC1=O | {
"ESOL (logS)": -4.946884200000001,
"LogP": 3.187500000000001,
"Molecular Weight": 314.31600000000003,
"QED": 0.8943353671708283
} | C17H15FN2O3 | ['[16*]c1ccc2c(c1)NC(=O)C(C)(C)O2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CC(NC(c1ccccc1)c1ccco1)C(=O)N(C)CCC#N | {
"ESOL (logS)": -8.333670400000003,
"LogP": 2.7191800000000015,
"Molecular Weight": 311.3850000000001,
"QED": 0.8533438860137095
} | C18H21N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccco1', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CC1COCCN1C(=O)c1cccc2c1OCC(=O)N2 | {
"ESOL (logS)": -4.9038106,
"LogP": 1.9046,
"Molecular Weight": 318.37300000000005,
"QED": 0.9241623510980702
} | C17H22N2O4 | ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C | {
"ESOL (logS)": -13.9763216,
"LogP": 2.0446000000000017,
"Molecular Weight": 637.778,
"QED": 0.1889299782706299
} | C34H47N5O7 | ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(=O)C(N)=O', '[15*]C1CC1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['... |
COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC | {
"ESOL (logS)": -13.2886261,
"LogP": 2.846070000000001,
"Molecular Weight": 596.7100000000002,
"QED": 0.18274073413995398
} | C29H36N6O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC(=N)N', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]O... |
O=S(=O)(NC1=NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.736668900000002,
"LogP": 3.384090000000003,
"Molecular Weight": 527.5310000000002,
"QED": 0.4808244566218911
} | C14H12Cl2N6O2S5 | ['[12*]S(=O)(=O)c1ccc(Cl)cc1Cl', '[5*]NC1=NCCN1C(=S)SN1CCn2c1nsc2=S'] | [['[5*]NC1=NCCN1C(=S)SN1CCn2c1nsc2=S', '[12*]S(=O)(=O)c1ccc(Cl)cc1Cl', ['5', '12']]] |
N#CCCn1cc(C(=O)COc2cccc(Cl)c2)c2ccccc21 | {
"ESOL (logS)": -8.9326732,
"LogP": 4.470080000000003,
"Molecular Weight": 338.79400000000004,
"QED": 0.6229557301591605
} | C19H15ClN2O2 | ['[8*]CCC#N', '[9*]n1cc([16*])c2ccccc21', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]CCC#N', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccoc4)cc3n2)C[C@@H](C)O1 | {
"ESOL (logS)": -6.158069800000002,
"LogP": 3.401500000000002,
"Molecular Weight": 400.50400000000013,
"QED": 0.6675582918694526
} | C20H24N4O3S | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[14*]c1nc([14*])c2sc([14*])cc2n1', '[5*]N1CCOCC1', '[16*]c1ccoc1'] | [['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[14*]c1nc([14*])c2sc([14*])cc2n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2sc([14*])cc2n1', ['5', '14']], ['[14*]c1nc([14*])c2sc([14*])cc2n1', '[16*]c1ccoc1', ['14', '16']]] |
CC(C)NC(=O)c1cc(N2CCCC2)nc2ccccc12 | {
"ESOL (logS)": -5.426041,
"LogP": 2.973200000000001,
"Molecular Weight": 283.37499999999994,
"QED": 0.9416140276148556
} | C17H21N3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1cc([16*])c2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']]] |
Cl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.975618600000002,
"LogP": 3.7462000000000018,
"Molecular Weight": 426.37300000000016,
"QED": 0.4154877132062193
} | C18H21Cl2N5OS | ['Cl', '[14*]c1nnnn1C', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11... |
COc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1 | {
"ESOL (logS)": -4.651574000000002,
"LogP": 1.8145999999999998,
"Molecular Weight": 427.48000000000025,
"QED": 0.7874951266065122
} | C22H26FN5O3 | ['[3*]OC', '[5*]N1CCC2(CC1)C(=O)N(C)c1cc([16*])cc(F)c12', '[14*]c1nc2c(c(=O)[nH]1)CCCN2C'] | [['[3*]OC', '[5*]N1CCC2(CC1)C(=O)N(C)c1cc([16*])cc(F)c12', ['3', '16']], ['[5*]N1CCC2(CC1)C(=O)N(C)c1cc([16*])cc(F)c12', '[14*]c1nc2c(c(=O)[nH]1)CCCN2C', ['5', '14']]] |
COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3 | {
"ESOL (logS)": -5.6143702000000015,
"LogP": 3.7208200000000025,
"Molecular Weight": 378.4280000000001,
"QED": 0.6888074298516087
} | C22H22N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c([16*])c34)OC21', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c([16*])c34)OC21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c([16*])c34)OC21', ['6', '16']]] |
COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2C1CCCCC1 | {
"ESOL (logS)": -9.099006000000006,
"LogP": 5.004640000000005,
"Molecular Weight": 462.59400000000034,
"QED": 0.5776268650284272
} | C27H34N4O3 | ['[3*]OC', '[9*]n1c([14*])c([16*])c2cnc([14*])cc21', '[1*]C([6*])=O', '[5*]N1CCNCC1', '[3*]O[3*]', '[16*]c1c(C)cccc1C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2cnc([14*])cc21', ['3', '14']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2cnc([14*])cc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2cnc([14*])cc21', ['6', '16']], ['[9*]n1c([1... |
COc1cc(C#N)ccc1OS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.359720800000002,
"LogP": 2.987980000000001,
"Molecular Weight": 323.75700000000006,
"QED": 0.808333626609281
} | C14H10ClNO4S | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]OS(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc(Cl)cc1', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']]] |
Cc1c(C(C)Nc2cn[nH]c(=O)c2Cl)oc2ccc(F)cc12 | {
"ESOL (logS)": -6.046557400000001,
"LogP": 3.7901200000000017,
"Molecular Weight": 321.73900000000003,
"QED": 0.7696191005384452
} | C15H13ClFN3O2 | ['[14*]c1oc2ccc(F)cc2c1C', '[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Cl'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Cl', ['5', '16']], ['[4*]C([8*])C', '[14*]c1oc2ccc(F)cc2c1C', ['8', '14']]] |
O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCCCC1 | {
"ESOL (logS)": -8.702821400000005,
"LogP": 4.018800000000003,
"Molecular Weight": 477.5770000000004,
"QED": 0.603804450122387
} | C24H29F2N3O3S | ['[5*]N1CCCN([5*])S1(=O)=O', '[4*]CC(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21', '[15*]C1CCCCC1'] | [['[4*]CC(O)C[8*]', '[5*]N1CCCN([5*])S1(=O)=O', ['4', '5']], ['[5*]N1CCCN([5*])S1(=O)=O', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21', ['8', '9']]] |
CCNc1nc(Oc2ccc(OC)cc2)cc(C(F)(F)F)n1 | {
"ESOL (logS)": -7.435032800000002,
"LogP": 3.728100000000002,
"Molecular Weight": 313.279,
"QED": 0.9112924621541201
} | C14H14F3N3O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']]] |
CCNC(=O)c1csc(NC(=O)Nc2ccc(OCC)cc2)n1 | {
"ESOL (logS)": -7.674651200000001,
"LogP": 2.935500000000001,
"Molecular Weight": 334.40100000000007,
"QED": 0.7571153302854311
} | C15H18N4O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*... |
CO[C@@H]1/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2 | {
"ESOL (logS)": -10.291033600000002,
"LogP": 3.388700000000002,
"Molecular Weight": 633.5730000000003,
"QED": 0.2452630072296154
} | C29H45BrO10 | ['[3*]OC', '[7*]=C[C@@H]1C/C(C)=C/[C@@H]([15*])C[C@H]2O[C@@](O)(C[C@@H]([15*])[C@@H]2C)[C@H](C)C(=O)O1', '[7*]=C/C=C/Br', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@H]1[15*]', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]OC', '[7*]=C[C@@H]1C/C(C)=C/[C@@H]([15*])C[C@H]2O[C@@](O)(C[C@@H]([15*])[C@@H]2C)[C@H](C)C(=O)O1', ['3', '15']], ['[3*]O[3*]', '[7*]=C[C@@H]1C/C(C)=C/[C@@H]([15*])C[C@H]2O[C@@](O)(C[C@@H]([15*])[C@@H]2C)[C@H](C)C(=O)O1', ['3', ... |
COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)c1 | {
"ESOL (logS)": -7.2335198,
"LogP": 2.0812,
"Molecular Weight": 371.34900000000005,
"QED": 0.566966265493562
} | C18H17N3O6 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2[nH]c(O)nc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(O)nc2c1', ['5', '16']], ['[1*]C([6*])=O',... |
CC(C)C(=O)NC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1N | {
"ESOL (logS)": -6.4667449999999995,
"LogP": 1.2413999999999994,
"Molecular Weight": 322.36500000000007,
"QED": 0.6222079708816858
} | C15H22N4O4 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', '[16*]c1cncc([16*])c1N', '[6*]C(=O)O'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1N', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cncc([16*])c1N', ['6', '16']]] |
Cc1ccc(C2COCCN2Cc2sc(N(C)C)nc2C)o1 | {
"ESOL (logS)": -6.282202400000002,
"LogP": 2.992440000000002,
"Molecular Weight": 321.4460000000001,
"QED": 0.8657850936079976
} | C16H23N3O2S | ['[14*]c1ccc(C)o1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -8.693649600000002,
"LogP": 3.563200000000003,
"Molecular Weight": 424.3280000000002,
"QED": 0.5651716646832079
} | C20H23Cl2N3O3 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']]] |
O=C(Nc1ccncc1)c1ccc(C2(O)c3ccc(Cl)cc3CCc3cccnc32)cc1 | {
"ESOL (logS)": -7.405904600000003,
"LogP": 4.765100000000004,
"Molecular Weight": 441.9180000000002,
"QED": 0.48011209987309506
} | C26H20ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1ccc(C2(O)c3ccc(Cl)cc3CCc3cccnc32)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C2(O)c3ccc(Cl)cc3CCc3cccnc32)cc1', ['6', '16']]] |
CCC1CCN(c2cc(C(=O)/C=C/c3ccc(Cl)cc3)c(OC)cc2OC)CC1 | {
"ESOL (logS)": -11.026670000000006,
"LogP": 5.879700000000007,
"Molecular Weight": 413.9450000000003,
"QED": 0.419358213035264
} | C24H28ClNO3 | ['[8*]CC', '[5*]N1CCC([15*])CC1', '[16*]c1cc([16*])c([16*])cc1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]... |
CC(C)(C)OC(=O)N1CCCC(COc2ncccc2C#N)C1 | {
"ESOL (logS)": -5.574695200000001,
"LogP": 2.9791800000000013,
"Molecular Weight": 317.38900000000007,
"QED": 0.8563812508707631
} | C17H23N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ncccc1C#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1C#N', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CN(C)CCOc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -18.507433000000006,
"LogP": 5.227100000000006,
"Molecular Weight": 827.8000000000005,
"QED": 0.10267641932035769
} | C42H42F5N3O9 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[9*]n1c([14*])cc(=O)c2ccc([16*])cc21', '[8*]CC[8*]', '[16*]c1cccc(F)c1F', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'O=C(O)C(O)C(O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])cc(=O)c2ccc([16*])cc21', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc(=O)c2ccc([16*])cc21', ['8', '9']], ['[8*]... |
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](COC)CC[C@@H]12 | {
"ESOL (logS)": -7.094854200000003,
"LogP": 5.073300000000004,
"Molecular Weight": 328.4960000000001,
"QED": 0.8388253243087639
} | C22H32O2 | ['[8*]CC', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]12C', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]12C', ['8', '15']], ['[8*]CC', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]12C', ['8', '16']]] |
O=C(Nc1ccc(NC(=O)Nn2cnnc2)cc1)Nn1cnnc1 | {
"ESOL (logS)": -4.3085392,
"LogP": 0.42079999999999945,
"Molecular Weight": 328.29600000000005,
"QED": 0.5462219468372197
} | C12H12N10O2 | ['[1*]C(=O)Nn1cnnc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)Nn1cnnc1'] | [['[1*]C(=O)Nn1cnnc1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)Nn1cnnc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1ccc(Cn2ncc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -4.408394800000002,
"LogP": 2.7532200000000016,
"Molecular Weight": 250.30100000000004,
"QED": 0.7006352090469546
} | C16H14N2O | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1ncc2ccccc2c1=O'] | [['[8*]C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C[C@]12C[C@@]34C=C(c5ccc(-c6ccccc6)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 | {
"ESOL (logS)": -12.090494200000006,
"LogP": 6.428100000000007,
"Molecular Weight": 593.6760000000003,
"QED": 0.232162961775575
} | C36H35NO7 | ['[15*][C@]1(C)C(=O)C(c2ccc([16*])cc2)=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', '[6*]C(=O)O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1O', ['6', '16']], ['[1*]C(=O)CC[8*]', '[15*][C@]1(C)C(=O)C(c2ccc([16*])cc2)=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31', ['8', '15']], ['[15*][C@]1(C)C(=O)C(c2ccc([16*])cc2)=C[C@... |
O=C(CSc1nnnn1C1CCCCC1)NCc1ccccc1 | {
"ESOL (logS)": -7.502643000000001,
"LogP": 2.586800000000001,
"Molecular Weight": 331.445,
"QED": 0.8237691965612524
} | C16H21N5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CN(C(=O)Nc1cccc2cccnc12)C(C1CC1)C1CC1 | {
"ESOL (logS)": -6.882266200000002,
"LogP": 3.887100000000003,
"Molecular Weight": 295.386,
"QED": 0.9298141652511994
} | C18H21N3O | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(N)ccc1NC(=O)c1c(OC)cccc1OC | {
"ESOL (logS)": -6.556993,
"LogP": 2.546900000000001,
"Molecular Weight": 302.33000000000004,
"QED": 0.82935592104006
} | C16H18N2O4 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O | {
"ESOL (logS)": -5.9857374000000005,
"LogP": 1.4714,
"Molecular Weight": 340.76700000000005,
"QED": 0.6494951740148313
} | C14H17ClN4O4 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1cnc2c(Cl)ncnc21'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c(Cl)ncnc21', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 | {
"ESOL (logS)": -6.024237800000002,
"LogP": 3.847520000000003,
"Molecular Weight": 280.371,
"QED": 0.925918163047034
} | C18H20N2O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccncc1 | {
"ESOL (logS)": -5.596116200000001,
"LogP": 3.714920000000002,
"Molecular Weight": 354.793,
"QED": 0.7033119189508836
} | C19H15ClN2O3 | ['[8*]CC', '[10*]N1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccncc1'] | [['[8*]CC', '[10*]N1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccncc1', ['8', '10']]] |
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O | {
"ESOL (logS)": -5.8591274,
"LogP": 2.1771,
"Molecular Weight": 325.41200000000003,
"QED": 0.7538721186514762
} | C19H23N3O2 | ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', '[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H](C)NC1=O'] | [['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H](C)NC1=O', ['8', '13']], ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']]] |
Cc1ccc(-c2csc3c(=O)[nH]c(NC(C)(C)C)nc23)cc1 | {
"ESOL (logS)": -5.494605800000002,
"LogP": 4.170420000000003,
"Molecular Weight": 313.42600000000004,
"QED": 0.7462704599207213
} | C17H19N3OS | ['[16*]c1ccc(C)cc1', '[14*]c1nc2c([16*])csc2c(=O)[nH]1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])csc2c(=O)[nH]1', ['5', '14']], ['[16*]c1ccc(C)cc1', '[14*]c1nc2c([16*])csc2c(=O)[nH]1', ['16', '16']]] |
COC(=O)c1cc(S(=O)(=O)NCc2cccnc2)cn1C | {
"ESOL (logS)": -5.4276274,
"LogP": 0.6851999999999998,
"Molecular Weight": 309.34700000000004,
"QED": 0.8205031671757775
} | C13H15N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"ESOL (logS)": -5.484615000000002,
"LogP": 2.3767000000000005,
"Molecular Weight": 385.3700000000002,
"QED": 0.7242506066069617
} | C20H17F2N3O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[16*]c1ccc(F)cc1', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 | {
"ESOL (logS)": -13.045898200000003,
"LogP": 7.684400000000007,
"Molecular Weight": 545.601,
"QED": 0.23909112855199796
} | C33H30F3NO3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1CC([8*])[8*]', '[3*]OC', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1CC([8*])[8*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1CC([8*])[8*]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1CC([8*])[8*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCc2cc([16*])c([16*])cc2C1CC([... |
O=C1CC(NC(=O)c2cc3n(n2)CCCO3)CN1 | {
"ESOL (logS)": -1.9584565999999994,
"LogP": -0.7161000000000002,
"Molecular Weight": 250.25799999999995,
"QED": 0.7253739327698695
} | C11H14N4O3 | ['[15*]C1CNC(=O)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2n(n1)CCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CNC(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2n(n1)CCCO2', ['6', '14']]] |
CN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccncc4)c(F)c3)c2C1=O | {
"ESOL (logS)": -8.012413200000001,
"LogP": 3.9323000000000023,
"Molecular Weight": 547.5910000000001,
"QED": 0.5040442819187029
} | C28H30FN7O4 | ['[14*]c1nc([14*])c2c(n1)OC(C)(C)CN(C)C2=O', '[5*]N1CC2CCC(C1)O2', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC2CCC(C1)O2', '[14*]c1nc([14*])c2c(n1)OC(C)(C)CN(C)C2=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[14*]c1nc([14*])c2c(n1)OC(C)(C)CN(C)C2=O', '[16*... |
Cl.OC/C=C/c1cc(N2CCOCC2)c2cc(Cl)c(F)cc2n1 | {
"ESOL (logS)": -6.0306696,
"LogP": 3.2912000000000017,
"Molecular Weight": 359.22799999999995,
"QED": 0.9136960984805915
} | C16H17Cl2FN2O2 | ['Cl', '[7*]=CCO', '[7*]=Cc1cc([16*])c2cc(Cl)c(F)cc2n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[7*]=Cc1cc([16*])c2cc(Cl)c(F)cc2n1', ['5', '16']], ['[7*]=CCO', '[7*]=Cc1cc([16*])c2cc(Cl)c(F)cc2n1', ['7', '7']]] |
CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 | {
"ESOL (logS)": -7.982186800000004,
"LogP": 4.335280000000004,
"Molecular Weight": 448.5420000000003,
"QED": 0.6955959306328575
} | C26H29FN4O2 | ['[5*]N1CCC(C)(C#N)CC1', '[16*]c1cnc2ccc(F)cc2c1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCC(C)(C#N)CC1', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['6', '16']]] |
N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3nc4ccccc4s3)CC1)CC2 | {
"ESOL (logS)": -10.257608200000004,
"LogP": 5.347080000000005,
"Molecular Weight": 484.66900000000027,
"QED": 0.4792157363121001
} | C29H32N4OS | ['[5*]N1CCc2ccc(C#N)cc2CC1', '[4*]CC[8*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1nc2ccccc2s1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCc2ccc(C#N)cc2CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1nc2ccccc2s1', ['7', '7']], ['[4*]CC[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
COc1cccc2c1C(c1ccc[nH]c1=O)NCC2 | {
"ESOL (logS)": -3.5988089999999997,
"LogP": 1.6185999999999994,
"Molecular Weight": 256.305,
"QED": 0.8581550836200952
} | C15H16N2O2 | ['[3*]OC', '[16*]c1cccc2c1C(c1ccc[nH]c1=O)NCC2'] | [['[3*]OC', '[16*]c1cccc2c1C(c1ccc[nH]c1=O)NCC2', ['3', '16']]] |
CCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O | {
"ESOL (logS)": -82.48489600000002,
"LogP": 26.549000000000042,
"Molecular Weight": 1288.229999999999,
"QED": 0.05182829097271809
} | C81H158N2O6S | ['[4*]CCCCCCCCCCCC', '[11*]S[11*]', '[1*]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC... |
O=C(CCCNC(=O)c1ccsc1)Nc1ccc2[nH]ncc2c1 | {
"ESOL (logS)": -7.601114400000001,
"LogP": 2.7731000000000003,
"Molecular Weight": 328.3970000000001,
"QED": 0.6081125312854786
} | C16H16N4O2S | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1cc(C)n(Cc2cccc(CNC(=O)CN3CCOCC3)c2)n1 | {
"ESOL (logS)": -6.9500298,
"LogP": 1.4966399999999997,
"Molecular Weight": 342.44300000000015,
"QED": 0.8642097118971153
} | C19H26N4O2 | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)N(C)C1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.2609738,
"LogP": 1.0247999999999997,
"Molecular Weight": 335.3790000000001,
"QED": 0.8932465328703847
} | C17H22FN3O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CSc1ncccc1C(=O)Nc1ccccc1Br | {
"ESOL (logS)": -6.205462000000001,
"LogP": 3.8183000000000016,
"Molecular Weight": 323.21500000000003,
"QED": 0.8733494395749426
} | C13H11BrN2OS | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
CC1CCCC(NC(=O)NCC2COCCO2)C1 | {
"ESOL (logS)": -4.125556199999999,
"LogP": 1.2796999999999996,
"Molecular Weight": 256.34599999999995,
"QED": 0.799424456577764
} | C13H24N2O3 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
CCOc1cc(C)ccc1NC(=O)C(CC)N1CCCC1=O | {
"ESOL (logS)": -7.625146600000001,
"LogP": 2.733220000000001,
"Molecular Weight": 304.3900000000001,
"QED": 0.8788563951838145
} | C17H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])CC', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[10*]N1CCCC1=O', ['8', '10']]] |
CC(C)c1cc(=O)[nH]c(SCC(=O)NC2CCCCC2)n1 | {
"ESOL (logS)": -6.596106000000001,
"LogP": 2.4343000000000004,
"Molecular Weight": 309.43500000000006,
"QED": 0.6469000940550873
} | C15H23N3O2S | ['[8*]C(C)C', '[14*]c1cc(=O)[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]C(C)C', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']]] |
NC(N)=NN/C(=C1/N=c2ccc([N+](=O)[O-])cc2=NC1=O)C(O)c1ccco1 | {
"ESOL (logS)": -4.225092600000002,
"LogP": -1.309599999999998,
"Molecular Weight": 371.3130000000001,
"QED": 0.16331162232978028
} | C15H13N7O5 | ['[7*]=C(NN=C(N)N)C([8*])O', '[7*]=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O', '[14*]c1ccco1'] | [['[7*]=C(NN=C(N)N)C([8*])O', '[7*]=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O', ['7', '7']], ['[7*]=C(NN=C(N)N)C([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CS(=O)(=O)N1CCC2OCC(C(=O)NCc3ccco3)CC2C1 | {
"ESOL (logS)": -4.893897400000002,
"LogP": 0.5824000000000007,
"Molecular Weight": 342.41700000000014,
"QED": 0.8646592189449332
} | C15H22N2O5S | ['[12*]S(C)(=O)=O', '[5*]N1CCC2OCC([15*])CC2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2OCC([15*])CC2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC2OCC([15*])CC2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COCCC1CCN(C(=O)C2CCCCC2)CC1 | {
"ESOL (logS)": -6.029327199999999,
"LogP": 2.841800000000001,
"Molecular Weight": 253.3859999999999,
"QED": 0.770776289622996
} | C15H27NO2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
C[C@H](c1ccc(Cl)cc1)n1c(C2CC2)n[nH]c1=O | {
"ESOL (logS)": -5.1393585999999996,
"LogP": 2.7115,
"Molecular Weight": 263.728,
"QED": 0.9256813990997848
} | C13H14ClN3O | ['[8*]C([8*])C', '[16*]c1ccc(Cl)cc1', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[8*]C([8*])C', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['14', '15']]] |
COc1cc(C)ccc1S(=O)(=O)N=c1cc(C)cc[nH]1 | {
"ESOL (logS)": -4.8243682,
"LogP": 1.92974,
"Molecular Weight": 292.35999999999996,
"QED": 0.9392506317109253
} | C14H16N2O3S | ['[3*]OC', '[16*]c1cc(C)ccc1S(=O)(=O)N=c1cc(C)cc[nH]1'] | [['[3*]OC', '[16*]c1cc(C)ccc1S(=O)(=O)N=c1cc(C)cc[nH]1', ['3', '16']]] |
COC(=O)c1ccccc1NS(=O)(=O)c1cn(C)nc1C | {
"ESOL (logS)": -5.084981,
"LogP": 1.3159199999999998,
"Molecular Weight": 309.34700000000004,
"QED": 0.8601308083721299
} | C13H15N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(CN1CCc2cc(F)ccc2C1)NCCc1ccccc1 | {
"ESOL (logS)": -6.8807066,
"LogP": 2.542700000000001,
"Molecular Weight": 312.388,
"QED": 0.9200531406224686
} | C19H21FN2O | ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -10.811201000000002,
"LogP": 3.1845000000000008,
"Molecular Weight": 456.9300000000002,
"QED": 0.5134104578053402
} | C23H25ClN4O4 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]... |
CCOC(=O)C(C)NS(=O)(=O)c1cn(CC)c(C)n1 | {
"ESOL (logS)": -5.890044999999999,
"LogP": 0.4413199999999997,
"Molecular Weight": 289.357,
"QED": 0.7674644808509874
} | C11H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)nc1C', '[8*]CC'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)nc1C', ['5', '12']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)nc1C', ['8', '9']]] |
COC(=O)C1CC1C(=O)N(C)Cc1ccc(C)s1 | {
"ESOL (logS)": -5.3427026,
"LogP": 1.82402,
"Molecular Weight": 267.34999999999997,
"QED": 0.7818170195533592
} | C13H17NO3S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(/C=C/c1ccccc1Oc1ccccc1)NO | {
"ESOL (logS)": -5.9411176,
"LogP": 2.9975000000000005,
"Molecular Weight": 255.27300000000002,
"QED": 0.5013433362092412
} | C15H13NO3 | ['[7*]=CC(=O)NO', '[7*]=Cc1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[7*]=CC(=O)NO', '[7*]=Cc1ccccc1[16*]', ['7', '7']]] |
CN(C)c1nc[nH]c(=O)c1NC(=O)c1cnc2ccc(F)cc2c1 | {
"ESOL (logS)": -4.7459428,
"LogP": 1.7754999999999994,
"Molecular Weight": 327.319,
"QED": 0.7649811669363523
} | C16H14FN5O2 | ['[5*]N(C)C', '[14*]c1nc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1nc[nH]c(=O)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc[nH]c(=O)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1', ['6', '16']]] |
O=C(NC1CCN2C(=O)c3ccccc3NC(=O)C12)c1cnccn1 | {
"ESOL (logS)": -3.2278357999999994,
"LogP": 0.4417999999999989,
"Molecular Weight": 337.33900000000006,
"QED": 0.8274606157340645
} | C17H15N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCN2C(=O)c3ccccc3NC(=O)C12', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCN2C(=O)c3ccccc3NC(=O)C12', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CN(Cc1cccc(F)c1)S(=O)(=O)Cc1ccccc1 | {
"ESOL (logS)": -6.982975600000001,
"LogP": 2.7875000000000014,
"Molecular Weight": 293.363,
"QED": 0.849821729698857
} | C15H16FNO2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3CC)c(=O)c21 | {
"ESOL (logS)": -10.976205600000004,
"LogP": 3.5320000000000027,
"Molecular Weight": 437.58800000000036,
"QED": 0.5199940787775658
} | C25H35N5O2 | ['[8*]CCC', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1[13*]', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[8*]CCC', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COc1ccc(COc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1 | {
"ESOL (logS)": -13.002094800000005,
"LogP": 5.479000000000005,
"Molecular Weight": 436.5040000000002,
"QED": 0.3924803082483653
} | C26H28O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16... |
COc1ccc(OC)c(-c2nc(NC(C)=O)sc2C)c1 | {
"ESOL (logS)": -6.165927600000001,
"LogP": 3.094120000000001,
"Molecular Weight": 292.36,
"QED": 0.9403599425771393
} | C14H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=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']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SSc3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)n1 | {
"ESOL (logS)": -18.197154000000005,
"LogP": 7.405880000000007,
"Molecular Weight": 827.0079999999999,
"QED": 0.08418664735277993
} | C38H34N8O6S4 | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N... |
COc1ccc(Br)c(C(=O)NCC(=O)N(C)C)c1 | {
"ESOL (logS)": -5.293726400000001,
"LogP": 1.2757,
"Molecular Weight": 315.16700000000003,
"QED": 0.9103703686481512
} | C12H15BrN2O3 | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']]] |
COc1ccc(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 | {
"ESOL (logS)": -7.046101600000002,
"LogP": 4.084300000000003,
"Molecular Weight": 301.773,
"QED": 0.8515526861116882
} | C17H16ClNO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@H]1CC(c2ccc(Cl)cc2)=NO1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[13*][C@H]1CC(c2ccc(Cl)cc2)=NO1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
c1cncc(COc2ccccc2CNC2CCc3ncnn3C2)c1 | {
"ESOL (logS)": -7.3822692,
"LogP": 2.3567,
"Molecular Weight": 335.41100000000006,
"QED": 0.7490347905835788
} | C19H21N5O | ['[16*]c1cccnc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCc2ncnn2C1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2ncnn2C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1 | {
"ESOL (logS)": -6.969035399999999,
"LogP": 2.0739,
"Molecular Weight": 329.432,
"QED": 0.6219046981362863
} | C10H11N5O2S3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C1CCCCCN1CCC(=O)N1CCCCC1c1ccc(F)cc1 | {
"ESOL (logS)": -7.129325200000002,
"LogP": 3.6720000000000024,
"Molecular Weight": 346.446,
"QED": 0.83447423194541
} | C20H27FN2O2 | ['[10*]N1CCCCCC1=O', '[1*]C(=O)CC[8*]', '[5*]N1CCCCC1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[5*]N1CCCCC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cc1ccc(CNC(=O)CCCCNC(N)=O)s1 | {
"ESOL (logS)": -7.246225599999999,
"LogP": 1.5113200000000002,
"Molecular Weight": 269.36999999999995,
"QED": 0.6555038546256765
} | C12H19N3O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCO | {
"ESOL (logS)": -5.2001072,
"LogP": 1.3015,
"Molecular Weight": 329.3810000000001,
"QED": 0.8834424274880035
} | C16H15N3O3S | ['[1*]C(=O)CN1C(=O)c2ccccc2Sc2ncccc21', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)CN1C(=O)c2ccccc2Sc2ncccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']]] |
COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)C/C=C/C(C)(C)O)c3O)O2)ccc1O | {
"ESOL (logS)": -10.088452800000006,
"LogP": 4.724500000000006,
"Molecular Weight": 454.5190000000002,
"QED": 0.44720605099037497
} | C26H30O7 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[7*]=CC[8*]', '[7*]=CCC(=[7*])C', '[7*]=CC(C)(C)O'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=CC[8*]', '[7*]=CCC(=[7*])C', ['7', '7']], ['[7*]=CCC(=[7*])C', '[7*]=CC(C)(C)O', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', ['8', '16']], ['[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
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