smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(NS(=O)(=O)c1cccc2nonc12)C1CCCO1 | {
"ESOL (logS)": -4.854701200000001,
"LogP": 1.0686,
"Molecular Weight": 297.33600000000007,
"QED": 0.9067624084036996
} | C12H15N3O4S | ['[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nonc12', '[13*]C1CCCO1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
CCOCc1ccc(NC(=O)c2cnc3ccc(C)cn23)cc1 | {
"ESOL (logS)": -7.289945400000001,
"LogP": 3.4315200000000017,
"Molecular Weight": 309.36899999999997,
"QED": 0.785311431866202
} | C18H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)NC(=S)N3)CCCC2 | {
"ESOL (logS)": -4.784948600000002,
"LogP": 2.840200000000001,
"Molecular Weight": 355.4230000000002,
"QED": 0.4319150754695041
} | C17H17N5O2S | ['Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)NC(=S)N3)CCCC2'] | [] |
CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1 | {
"ESOL (logS)": -7.057287000000002,
"LogP": 2.2978000000000005,
"Molecular Weight": 450.9150000000002,
"QED": 0.5531017740973995
} | C23H27ClO7 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cc([16*])c2c(c1Cl)OCO2', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c2c(c1Cl)OCO2', ['8', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1cc([16*])c2c(c... |
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)C1Cc2ccccc2O1 | {
"ESOL (logS)": -4.489259599999999,
"LogP": 1.2593399999999995,
"Molecular Weight": 338.367,
"QED": 0.7524106273310985
} | C18H18N4O3 | ['[16*]c1c(C)nc2cc(=O)[nH]n2c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[16*]c1c(C)nc2cc(=O)[nH]n2c1C', ['8', '16']]] |
CC(C)OP(=O)(NCCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1)OC(C)C | {
"ESOL (logS)": -14.937716400000003,
"LogP": 6.1234000000000055,
"Molecular Weight": 444.5120000000001,
"QED": 0.23416803065853173
} | C24H33N2O4P | ['[4*]C(C)C', '[1*]C(=O)CCCNP(=O)(O[3*])O[3*]', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccccc1', '[4*]C(C)C'] | [['[1*]C(=O)CCCNP(=O)(O[3*])O[3*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCNP(=O)(O[3*])O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)CCCNP(=O)(O[3*])O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccccc1', ['7', '7']]] |
NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)C1CC=CCC1 | {
"ESOL (logS)": -4.4532435999999995,
"LogP": 1.323699999999999,
"Molecular Weight": 315.3730000000001,
"QED": 0.7325524023636133
} | C17H21N3O3 | ['[6*]C(N)=O', '[5*]NC1CCCc2[nH]c(=O)c([16*])cc21', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2[nH]c(=O)c([16*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[6*]C(N)=O', '[5*]NC1CCCc2[nH]c(=O)c([16*])cc21', ['6', '16']]] |
O=c1c2cn[nH]c2c2ccc(-c3cccnc3O)cc2n1CC(F)(F)F | {
"ESOL (logS)": -5.112680000000001,
"LogP": 3.207700000000001,
"Molecular Weight": 360.2950000000001,
"QED": 0.5749715642581258
} | C17H11F3N4O2 | ['[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[16*]c1cccnc1O', '[8*]CC(F)(F)F'] | [['[8*]CC(F)(F)F', '[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', ['8', '9']], ['[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[16*]c1cccnc1O', ['16', '16']]] |
C=CCNC(=O)COC(=O)c1cc(Br)ccc1Cl | {
"ESOL (logS)": -6.951747200000002,
"LogP": 2.5615000000000006,
"Molecular Weight": 332.581,
"QED": 0.6658261680212272
} | C12H11BrClNO3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl'] | [['[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']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl', ['6', '16']]] |
CC(C(=O)Nc1ccnn1C(C)C)N(C)CCC#N | {
"ESOL (logS)": -6.547721399999999,
"LogP": 1.63648,
"Molecular Weight": 263.3449999999999,
"QED": 0.8462998272943432
} | C13H21N5O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
Cc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C | {
"ESOL (logS)": -4.608647400000001,
"LogP": 3.166120000000001,
"Molecular Weight": 251.289,
"QED": 0.7025533426052624
} | C15H13N3O | ['[16*]c1ccc(C#N)c2oc(C)c(C)c12', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)c2oc(C)c(C)c12', ['8', '16']]] |
O=c1onc(-c2ccccc2)n1-c1cccc(Cl)c1 | {
"ESOL (logS)": -4.728601200000002,
"LogP": 3.145900000000002,
"Molecular Weight": 272.69100000000003,
"QED": 0.7199275470380743
} | C14H9ClN2O2 | ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1'] | [['[9*]n1c([14*])noc1=O', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1', ['14', '16']]] |
O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1cc(F)cc(F)c1F | {
"ESOL (logS)": -5.103935000000001,
"LogP": 3.027300000000001,
"Molecular Weight": 345.28000000000003,
"QED": 0.5734743616650911
} | C17H10F3N3O2 | ['[10*]N1C(=O)CC(=O)C1[13*]', '[16*]c1ccc2nc[nH]c2c1', '[16*]c1cc(F)cc(F)c1F'] | [['[10*]N1C(=O)CC(=O)C1[13*]', '[16*]c1ccc2nc[nH]c2c1', ['10', '16']], ['[10*]N1C(=O)CC(=O)C1[13*]', '[16*]c1cc(F)cc(F)c1F', ['13', '16']]] |
Cc1cc(CN(CCC#N)CCC(F)(F)F)ccc1F | {
"ESOL (logS)": -8.3307716,
"LogP": 3.8022000000000027,
"Molecular Weight": 288.28799999999995,
"QED": 0.7443858993569034
} | C14H16F4N2 | ['[16*]c1ccc(F)c(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
Cl.OC(CN1CCOCC1)c1csc2ccccc12 | {
"ESOL (logS)": -5.2827836,
"LogP": 2.6887000000000008,
"Molecular Weight": 299.82300000000004,
"QED": 0.9457081738024145
} | C14H18ClNO2S | ['Cl', '[4*]CC([8*])O', '[5*]N1CCOCC1', '[16*]c1csc2ccccc12'] | [['[4*]CC([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1csc2ccccc12', ['8', '16']]] |
CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(F)c1 | {
"ESOL (logS)": -7.6818028,
"LogP": 2.6657,
"Molecular Weight": 320.389,
"QED": 0.8894287749074435
} | C16H17FN2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '1... |
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.224470200000001,
"LogP": 1.6830999999999998,
"Molecular Weight": 378.4060000000001,
"QED": 0.8219934120367753
} | C17H18N2O6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
CC(C)c1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(Cl)cc3)oc12 | {
"ESOL (logS)": -13.420551199999998,
"LogP": 9.583399999999996,
"Molecular Weight": 543.0660000000003,
"QED": 0.20540177208039773
} | C35H27ClN2O2 | ['[8*]C(C)C', '[14*]c1cc2cc([16*])cc([16*])c2o1', '[8*]C([8*])[8*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1c[nH]c2ccccc12', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[6*]C([6*])=O', '[14*]c1cc2cc([16*])cc([16*])c2o1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc2cc([16*])cc([16*])c2o1', ['8', '16']], ['[8*]C([8*])[8*]', '[14*]c1cc2cc([16*])cc([16*])c2o1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*... |
N=C(N)Nc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -3.0265971,
"LogP": 2.05917,
"Molecular Weight": 238.59999999999997,
"QED": 0.5178212693328024
} | C7H6ClF3N4 | ['[5*]NC(=N)N', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[5*]NC(=N)N', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
Cc1c(-c2ccc(F)cc2)oc2ccccc2c1=O | {
"ESOL (logS)": -4.486149600000001,
"LogP": 3.9075200000000025,
"Molecular Weight": 254.26,
"QED": 0.6587380106917122
} | C16H11FO2 | ['[14*]c1oc2ccccc2c(=O)c1C', '[16*]c1ccc(F)cc1'] | [['[14*]c1oc2ccccc2c(=O)c1C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOc1ccc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)cc1 | {
"ESOL (logS)": -7.560189800000002,
"LogP": 4.6346200000000035,
"Molecular Weight": 339.41600000000005,
"QED": 0.7617531452450627
} | C19H17NO3S | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N([10*])C1=O', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N([10*])C1=O', ['7', '7']], ['[7*]=C1SC(=O)N([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
Cn1c(CO)nc2c3ccccc3ccc21 | {
"ESOL (logS)": -3.0298064,
"LogP": 2.2188,
"Molecular Weight": 212.252,
"QED": 0.671276052242102
} | C13H12N2O | ['[14*]c1nc2c3ccccc3ccc2n1C', '[8*]CO'] | [['[8*]CO', '[14*]c1nc2c3ccccc3ccc2n1C', ['8', '14']]] |
O=C(CNC(=O)c1ccc(F)cc1)NCC1(c2ccccc2)CCC1 | {
"ESOL (logS)": -7.8864356,
"LogP": 2.7936000000000014,
"Molecular Weight": 340.39800000000014,
"QED": 0.8494768830243943
} | C20H21FN2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['1... |
CCOCCCNC(=O)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -7.2217398,
"LogP": 1.4237000000000002,
"Molecular Weight": 274.324,
"QED": 0.7753274329782379
} | C14H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
COc1ccc(C(=O)NCc2cccc(NC(C)=O)c2)nn1 | {
"ESOL (logS)": -5.8053396,
"LogP": 1.3735999999999997,
"Molecular Weight": 300.31800000000004,
"QED": 0.8696800120834014
} | C15H16N4O3 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1',... |
Cc1ccc(-c2n[nH]c(NS(=O)(=O)c3ccccc3)c2C)o1 | {
"ESOL (logS)": -6.316718200000001,
"LogP": 3.087340000000001,
"Molecular Weight": 317.3700000000001,
"QED": 0.7737155896270963
} | C15H15N3O3S | ['[14*]c1ccc(C)o1', '[14*]c1n[nH]c([14*])c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', ['5', '14']], ['[14*]c1ccc(C)o1', '[14*]c1n[nH]c([14*])c1C', ['14', '14']]] |
CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCCS3(=O)=O)CC1 | {
"ESOL (logS)": -8.036187600000002,
"LogP": 3.691900000000002,
"Molecular Weight": 424.5630000000003,
"QED": 0.7258465353470874
} | C21H32N2O5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCS2(=O)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCS2(=O)=O', ['5', '16']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCOCCCn1c(=NC(=O)c2nccnc2N)[nH]c2ccccc21 | {
"ESOL (logS)": -6.8132584,
"LogP": 1.5092999999999994,
"Molecular Weight": 340.38700000000006,
"QED": 0.6607507196913281
} | C17H20N6O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[8*]', '[6*]C(=O)N=c1[nH]c2ccccc2n1[9*]', '[14*]c1nccnc1N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[6*]C(=O)N=c1[nH]c2ccccc2n1[9*]', '[14*]c1nccnc1N', ['6', '14']], ['[4*]CCC[8*]', '[6*]C(=O)N=c1[nH]c2ccccc2n1[9*]', ['8', '9']]] |
CCN(CC)C(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1 | {
"ESOL (logS)": -6.656677199999999,
"LogP": 1.5593999999999997,
"Molecular Weight": 299.396,
"QED": 0.6147281389541221
} | C13H21N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)c([16*])c(=O)[nH]1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1nc(O)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c([16*])c(=O)[nH]1', ['11', '14']]] |
CCCNC(=O)C[NH+](C)[C@@H]1CCC[C@H](C)C1 | {
"ESOL (logS)": -5.133486400000001,
"LogP": 0.6060000000000012,
"Molecular Weight": 227.37199999999993,
"QED": 0.7086230951506033
} | C13H27N2O+ | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', '[15*][C@@H]1CCC[C@H](C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*][C@@H]1CCC[C@H](C)C1', ['5', '15']]] |
CCOC(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -7.577697800000001,
"LogP": 2.7855800000000013,
"Molecular Weight": 323.35200000000003,
"QED": 0.797669954478119
} | C18H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -8.457293600000002,
"LogP": 3.1899000000000015,
"Molecular Weight": 413.4930000000002,
"QED": 0.7884029683064835
} | C23H28FN3O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C2CCCCC2)c[nH]1)C3 | {
"ESOL (logS)": -7.507101600000003,
"LogP": 5.2934000000000045,
"Molecular Weight": 404.5580000000002,
"QED": 0.5553629380260158
} | C25H32N4O | ['[13*]C1Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1', '[14*]c1c[nH]c([14*])n1', '[15*]C1CCCCC1'] | [['[13*]C1Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1', '[14*]c1c[nH]c([14*])n1', ['13', '14']], ['[14*]c1c[nH]c([14*])n1', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1C | {
"ESOL (logS)": -8.216603500000002,
"LogP": 2.30061,
"Molecular Weight": 507.61600000000044,
"QED": 0.4012628194307077
} | C26H29N5O4S | ['[9*]n1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21', '[4*]CCC[8*]', '[5*]N1CCOCC1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21', ['8', '9']]] |
COc1ccc2cc(C(=O)N3CCC(c4ccncc4)CC3)[nH]c2c1 | {
"ESOL (logS)": -6.138042400000002,
"LogP": 3.591300000000002,
"Molecular Weight": 335.4070000000001,
"QED": 0.79558952430491
} | C20H21N3O2 | ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccncc1', ['15', '16']]] |
COCC(C)CN(C)C(=O)c1c(F)cc(Br)cc1F | {
"ESOL (logS)": -7.433825200000001,
"LogP": 3.081800000000002,
"Molecular Weight": 336.17600000000004,
"QED": 0.8270697699160028
} | C13H16BrF2NO2 | ['[3*]OC', '[4*]CC(C)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c(F)cc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(C)C[4*]', ['3', '4']], ['[4*]CC(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cc(Br)cc1F', ['6', '16']]] |
CCC(O)c1cc2c(c(C)c1Cl)NC(=O)C2C | {
"ESOL (logS)": -4.6119944,
"LogP": 3.147420000000001,
"Molecular Weight": 253.72899999999998,
"QED": 0.850728106353653
} | C13H16ClNO2 | ['[8*]C(O)CC', '[16*]c1cc2c(c(C)c1Cl)NC(=O)C2C'] | [['[8*]C(O)CC', '[16*]c1cc2c(c(C)c1Cl)NC(=O)C2C', ['8', '16']]] |
C=CCN1CCC2Cc3c(cccc3OC)CC21 | {
"ESOL (logS)": -5.119059,
"LogP": 2.670300000000001,
"Molecular Weight": 243.35,
"QED": 0.7567965866350786
} | C16H21NO | ['[4*]CC=C', '[5*]N1CCC2Cc3c([16*])cccc3CC21', '[3*]OC'] | [['[3*]OC', '[5*]N1CCC2Cc3c([16*])cccc3CC21', ['3', '16']], ['[4*]CC=C', '[5*]N1CCC2Cc3c([16*])cccc3CC21', ['4', '5']]] |
O=C(CN1CCSc2ccccc21)NCc1ccccc1F | {
"ESOL (logS)": -6.421832200000001,
"LogP": 3.0542000000000007,
"Molecular Weight": 316.401,
"QED": 0.9407721947475545
} | C17H17FN2OS | ['[1*]C(=O)C[4*]', '[5*]N1CCSc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCSc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C1C=CC(=O)c2c(Sc3ccc(Br)cc3)cccc21 | {
"ESOL (logS)": -6.119710400000001,
"LogP": 4.5355000000000025,
"Molecular Weight": 345.21700000000004,
"QED": 0.801663871735909
} | C16H9BrO2S | ['[16*]c1cccc2c1C(=O)C=CC2=O', '[11*]S[11*]', '[16*]c1ccc(Br)cc1'] | [['[11*]S[11*]', '[16*]c1cccc2c1C(=O)C=CC2=O', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
Oc1ccc(Cl)c2c1CCNC2C1CCCO1 | {
"ESOL (logS)": -3.3423018000000004,
"LogP": 2.4114000000000004,
"Molecular Weight": 253.72899999999996,
"QED": 0.807731160668896
} | C13H16ClNO2 | ['Oc1ccc(Cl)c2c1CCNC2C1CCCO1'] | [] |
Nc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -4.491045,
"LogP": 0.5768999999999991,
"Molecular Weight": 299.29,
"QED": 0.8263960009822336
} | C14H13N5O3 | ['[8*]CCCC(=O)n1cnnc1N', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[8*]CCCC(=O)n1cnnc1N', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
Cc1cccc2ncn(CCc3nc(-c4ccccn4)no3)c(=O)c12 | {
"ESOL (logS)": -5.912126800000001,
"LogP": 2.39262,
"Molecular Weight": 333.3510000000001,
"QED": 0.5697845535057358
} | C18H15N5O2 | ['[9*]n1cnc2cccc(C)c2c1=O', '[8*]CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[8*]CC[8*]', '[9*]n1cnc2cccc(C)c2c1=O', ['8', '9']], ['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
N#CCN(Cc1cnc(C2CCC2)s1)C1CCCC1 | {
"ESOL (logS)": -7.301241600000002,
"LogP": 3.6787800000000033,
"Molecular Weight": 275.421,
"QED": 0.7695834644774892
} | C15H21N3S | ['[4*]CC#N', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCC1', '[15*]C1CCCC1'] | [['[4*]CC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCC1', ['14', '15']]] |
CCC1(NC(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CCC1 | {
"ESOL (logS)": -7.330510000000003,
"LogP": 3.2751800000000015,
"Molecular Weight": 342.4430000000002,
"QED": 0.8595080639668441
} | C19H26N4O2 | ['[8*]CC', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ccc(C#N)cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1([15*])CC... |
CC(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 | {
"ESOL (logS)": -7.8356486000000025,
"LogP": 6.1280000000000046,
"Molecular Weight": 351.4530000000001,
"QED": 0.3963042614718705
} | C24H21N3 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1c2ccccc2cc2ccccc12'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', ['5', '14']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1c2ccccc2cc2ccccc12', ['14', '16']]] |
O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCC3)ccc12 | {
"ESOL (logS)": -11.995617000000006,
"LogP": 4.799300000000005,
"Molecular Weight": 462.5900000000003,
"QED": 0.45539294864842733
} | C28H34N2O4 | ['[16*]c1ccc2c(=O)c([16*])coc2c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[16*]c1ccc2c(=O)c([16*])coc2c1', '... |
O=C(NCc1cc(-c2ccccc2)on1)c1cc(-c2ccco2)n[nH]1 | {
"ESOL (logS)": -7.201338000000002,
"LogP": 3.2547000000000015,
"Molecular Weight": 334.33500000000004,
"QED": 0.5837374099325826
} | C18H14N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)c1C | {
"ESOL (logS)": -4.604011800000001,
"LogP": 3.449040000000002,
"Molecular Weight": 351.79300000000006,
"QED": 0.5339768987166581
} | C19H14ClN3O2 | ['[16*]c1cccc(C)c1C', '[9*]n1c2nc(=O)[nH]c(=O)c-2cc2c(Cl)cccc21'] | [['[9*]n1c2nc(=O)[nH]c(=O)c-2cc2c(Cl)cccc21', '[16*]c1cccc(C)c1C', ['9', '16']]] |
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccc(C(F)(F)F)nc2)n2c1COCC2)c1ccccc1 | {
"ESOL (logS)": -11.760606600000003,
"LogP": 5.194300000000004,
"Molecular Weight": 514.5480000000002,
"QED": 0.4331561439723488
} | C27H29F3N4O3 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CC', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', ['6', '16']], ['[8*]C(F)(... |
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | {
"ESOL (logS)": -13.149551000000002,
"LogP": 5.370320000000004,
"Molecular Weight": 697.1370000000002,
"QED": 0.08592279110358297
} | C35H37ClN2O11 | ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C)[nH]1', '[3*]O[3*]', '[16*]c1ccc2c(O)c([16*])c(=O)oc2c1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1... |
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(O)cc1 | {
"ESOL (logS)": -9.749951800000002,
"LogP": 3.839500000000002,
"Molecular Weight": 457.91400000000016,
"QED": 0.4012980505067085
} | C23H24ClN3O5 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[6*]C(=O)O', '[5*]N([5*])C=O', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C=O', ['4', '5']], ['[6*]C(=O)O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['... |
CC1(O)CCN(C(=O)c2cccc(N3CCOCC3)c2)CC1O | {
"ESOL (logS)": -3.1474418,
"LogP": 0.4809999999999999,
"Molecular Weight": 320.38900000000007,
"QED": 0.8291818666433142
} | C17H24N2O4 | ['[5*]N1CCC(C)(O)C(O)C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)(O)C(O)C1', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
C[C@@H]1C[C@H](COC(=O)N(C)C)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(C(=O)CC7CC7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 | {
"ESOL (logS)": -11.608744400000003,
"LogP": 5.868200000000005,
"Molecular Weight": 670.932,
"QED": 0.3778354164306515
} | C39H62N2O7 | ['[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N(C)C', '[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', '[1*]C(=O)C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCO[C@@H]([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3... |
CC1CCCC(C)N1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2 | {
"ESOL (logS)": -8.182799200000003,
"LogP": 4.075600000000003,
"Molecular Weight": 398.57600000000014,
"QED": 0.7714148545309094
} | C22H30N4OS | ['[5*]N1C(C)CCCC1C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1CSc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1C(C)CCCC1C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1CSc1ccccc1-2', ['6', '14']]] |
Cc1nn(C)c(C)c1C1CC(O)=Nc2c1cnn2Cc1ccco1 | {
"ESOL (logS)": -5.5042606,
"LogP": 2.9983400000000007,
"Molecular Weight": 325.37200000000007,
"QED": 0.8023752385631514
} | C17H19N5O2 | ['[9*]n1ncc2c1N=C(O)CC2c1c(C)nn(C)c1C', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1ncc2c1N=C(O)CC2c1c(C)nn(C)c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(CC(=O)OCCC(C)(C)C)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.7865968,
"LogP": 2.7380000000000004,
"Molecular Weight": 277.364,
"QED": 0.7774373222561078
} | C16H23NO3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CCC(C)(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCCCC2)c2ccccc12 | {
"ESOL (logS)": -6.732694200000001,
"LogP": 3.413100000000002,
"Molecular Weight": 319.42599999999993,
"QED": 0.8673505771792951
} | C17H21NO3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '12']]] |
CC1Sc2ccc(C(=O)Nc3cnc4ccccc4c3)cc2NC1=O | {
"ESOL (logS)": -5.559847000000001,
"LogP": 3.9198000000000013,
"Molecular Weight": 349.4150000000001,
"QED": 0.7355212246715974
} | C19H15N3O2S | ['[16*]c1ccc2c(c1)NC(=O)C(C)S2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2', ['6', '16']]] |
COc1cc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)cc(OC)c1 | {
"ESOL (logS)": -8.848266600000002,
"LogP": 3.8962800000000017,
"Molecular Weight": 415.42100000000016,
"QED": 0.4853711390451143
} | C20H15F2N3O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[16*]c1ccc(F)cc1F', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', ['11', '14']], ['[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '... |
Cc1cccc(C(C(=O)N(C)Cc2nncn2C(C)C)N(C)C)c1 | {
"ESOL (logS)": -7.5226712,
"LogP": 2.42872,
"Molecular Weight": 329.44800000000004,
"QED": 0.8166424577987009
} | C18H27N5O | ['[16*]c1cccc(C)c1', '[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCN(CC1=NS(=O)(=O)c2ccccc2N1)Cc1ccccc1C | {
"ESOL (logS)": -7.248189000000002,
"LogP": 3.0298200000000017,
"Molecular Weight": 343.4520000000001,
"QED": 0.906360418875421
} | C18H21N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC1=NS(=O)(=O)c2ccccc2N1', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC1=NS(=O)(=O)c2ccccc2N1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(NCc1noc(Cc2ccccc2)n1)C1CCCC1 | {
"ESOL (logS)": -6.533235400000001,
"LogP": 2.4668,
"Molecular Weight": 285.3470000000001,
"QED": 0.9159785658642636
} | C16H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Clc1nc(C2CCCO2)c2ncn(Cc3ccccc3)c2n1 | {
"ESOL (logS)": -5.810696200000001,
"LogP": 3.379500000000002,
"Molecular Weight": 314.776,
"QED": 0.6954369080966598
} | C16H15ClN4O | ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[13*]C1CCCO1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1CCCO1', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['13', '14']]] |
Cc1cc(C)c(C#N)c(NCCNC(=O)C2CC2)n1 | {
"ESOL (logS)": -5.6957936,
"LogP": 1.50822,
"Molecular Weight": 258.32499999999993,
"QED": 0.7846732581483755
} | C14H18N4O | ['[14*]c1nc(C)cc(C)c1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[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']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1cc(C)c(CNC(=O)C2(c3cccc(Cl)c3)CCC2)c(=O)[nH]1 | {
"ESOL (logS)": -6.805461600000002,
"LogP": 3.3832400000000016,
"Molecular Weight": 344.84200000000016,
"QED": 0.8926949827046176
} | C19H21ClN2O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']], ['[15*]C1([15*])CCC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cccc-2c1 | {
"ESOL (logS)": -10.892288800000006,
"LogP": 8.202400000000004,
"Molecular Weight": 654.9640000000002,
"QED": 0.2788823940660295
} | C32H30BrClFN3O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cccc-2c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cccc-2c1', ['5', '16']]] |
N#Cc1ccc(C[Se][Se]Cc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -7.37302,
"LogP": 2.4535600000000004,
"Molecular Weight": 390.20600000000013,
"QED": 0.5819278190953208
} | C16H12N2Se2 | ['[16*]c1ccc(C#N)cc1', '[8*]C[Se][Se]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[8*]C[Se][Se]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[8*]C[Se][Se]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(Nc1ccccc1O)c1csc(NC2CCCC2)n1 | {
"ESOL (logS)": -6.3299644000000015,
"LogP": 3.4555000000000016,
"Molecular Weight": 303.3870000000001,
"QED": 0.7562490127044352
} | C15H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
COC(=O)NC(CC(C)C)C(=O)N1CCCC(O)C1 | {
"ESOL (logS)": -4.558991,
"LogP": 0.7403999999999997,
"Molecular Weight": 272.34499999999997,
"QED": 0.7909221705577052
} | C13H24N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N1CCCC(O)C1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N1CCCC(O)C1', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N | {
"ESOL (logS)": -9.221672400000003,
"LogP": 3.631680000000002,
"Molecular Weight": 404.4700000000001,
"QED": 0.6194671591037015
} | C23H24N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', '[14*]c1noc([14*])n1', '[5*]N[C@H]1CCc2c([16*])cccc21', '[4*]CCO'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[4*]CCO', '[5*]N[C@H]1CCc2c([16*])cccc21', ['4', '5']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(C#N)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[5*]N[C@H]1CCc2c([16*])cccc21', ['14', '16']]] |
O=C1c2c(cc(O)c(C3CCCCN3)c2O)OC(c2ccc(O)c(O)c2)C1O | {
"ESOL (logS)": -4.0583726,
"LogP": 2.0009,
"Molecular Weight": 387.38800000000003,
"QED": 0.43019444056053274
} | C20H21NO7 | ['[13*]C1Oc2cc(O)c([16*])c(O)c2C(=O)C1O', '[13*]C1CCCCN1', '[16*]c1ccc(O)c(O)c1'] | [['[13*]C1CCCCN1', '[13*]C1Oc2cc(O)c([16*])c(O)c2C(=O)C1O', ['13', '16']], ['[13*]C1Oc2cc(O)c([16*])c(O)c2C(=O)C1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
CC(C)C(O)C1NCCc2cc(Cl)cc(Cl)c21 | {
"ESOL (logS)": -4.7701572,
"LogP": 3.1971000000000016,
"Molecular Weight": 274.191,
"QED": 0.867632546985802
} | C13H17Cl2NO | ['CC(C)C(O)C1NCCc2cc(Cl)cc(Cl)c21'] | [] |
S=C(NCc1ccccc1)Nc1ccccc1 | {
"ESOL (logS)": -5.363667400000001,
"LogP": 3.1732000000000014,
"Molecular Weight": 242.34700000000004,
"QED": 0.8083927680491025
} | C14H14N2S | ['[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Cl)(Cl)C(NC(=O)c1ccc(I)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -9.536853400000002,
"LogP": 4.493480000000002,
"Molecular Weight": 585.1550000000002,
"QED": 0.11998894937010214
} | C18H14Cl2F3IN6O | ['[4*]C([4*])C(C)(Cl)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(I)cc1', '[5*]NC(=NC#N)N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C(C)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(C)(Cl)Cl', '[5*]NC(=NC#N)N[5*]', ['4', '5']], ['[5*]NC(=NC#N)N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(I)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '1... |
CC(C)C(NC(=O)c1ccco1)C(=O)N1CCCCC1C | {
"ESOL (logS)": -5.882799800000001,
"LogP": 2.4350000000000005,
"Molecular Weight": 292.379,
"QED": 0.9267783083787016
} | C16H24N2O3 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCCCC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1 | {
"ESOL (logS)": -15.947523600000002,
"LogP": 4.9342000000000015,
"Molecular Weight": 781.4480000000004,
"QED": 0.25753816224741455
} | C17H8F17N5O5S3 | ['[14*]c1nnc(S(N)(=O)=O)s1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [['[1*]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CCS(=O)(=O)NCCn1nc(-n2cccn2)ccc1=O | {
"ESOL (logS)": -5.1975370000000005,
"LogP": -0.631699999999999,
"Molecular Weight": 297.3400000000001,
"QED": 0.7650024022750941
} | C11H15N5O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
Cc1ccc(Nc2ncnc(OC(C)C)c2N)c(C)c1 | {
"ESOL (logS)": -6.046639600000001,
"LogP": 3.2064400000000006,
"Molecular Weight": 272.352,
"QED": 0.8937191216589075
} | C15H20N4O | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
O=C(NCCCSC1CCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-] | {
"ESOL (logS)": -13.263818200000005,
"LogP": 6.852900000000007,
"Molecular Weight": 567.1760000000002,
"QED": 0.23887301596762112
} | C30H31ClN2O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[15*]C1CCCCC1', '[8*]CN1C(=O)c2ccccc2[S+]([O-])c2ccc([16*])cc21', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2[S+]([O-])c2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)c2ccccc2[S+]([O-])c2ccc([16*])cc21', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[15... |
CC(C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C)n1cncn1 | {
"ESOL (logS)": -5.6746352,
"LogP": 2.2418999999999993,
"Molecular Weight": 310.361,
"QED": 0.8014267594335048
} | C16H18N6O | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']], ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', ['14', '15']]] |
CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12.[Cl-] | {
"ESOL (logS)": -14.674612600000001,
"LogP": 0.8993000000000049,
"Molecular Weight": 747.4279999999999,
"QED": 0.12902984630458333
} | C35H44ClFN6O3S3 | ['[8*]CC', '[4*]CCCCCC[n+]1ccccc1/C=c1\\s/c(=C2/Sc3c(F)cccc3N2C)c(=O)n1[9*]', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[13*][C@@H]1SC[C@@H]2NC(=O)N[C@@H]21', '[Cl-]'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC[n+]1ccccc1/C=c1\\s/c(=C2/Sc3c(F)cccc3N2C)c(=O)n1[9*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[4*]CCCCCC[n+]1ccccc1/C=c1\\s/c(=C2/Sc3c(F)cccc3N2C)c(=O)n1[9*]', ['8', '9']], ['[1*]C(=O)CCCC[8*]', '[13*][C@@H]1SC[C@@H]2NC(=O)N[C@@H]21', ['8', '13']]] |
C[C@H]1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O | {
"ESOL (logS)": -4.177672800000001,
"LogP": 1.7713999999999999,
"Molecular Weight": 355.43400000000014,
"QED": 0.8461785918030595
} | C21H25NO4 | ['[5*]N1CCC23c4c5ccc(O)c4OC2C(=O)[C@@H](C)CC3(O)C1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC23c4c5ccc(O)c4OC2C(=O)[C@@H](C)CC3(O)C1C5', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(CC1C=CCC1)NCc1ccc(N2CCOC2=O)cc1 | {
"ESOL (logS)": -6.786110600000001,
"LogP": 2.6157000000000012,
"Molecular Weight": 300.358,
"QED": 0.8504113208598935
} | C17H20N2O3 | ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCOC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(=O)n(C(C)CC(=N)S)n1 | {
"ESOL (logS)": -3.8622286999999993,
"LogP": 1.4098899999999999,
"Molecular Weight": 211.29000000000002,
"QED": 0.45095919674089646
} | C9H13N3OS | ['[9*]n1nc(C)ccc1=O', '[8*]C(C)CC(=N)S'] | [['[8*]C(C)CC(=N)S', '[9*]n1nc(C)ccc1=O', ['8', '9']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4cncnc4)ncc23)ccn1 | {
"ESOL (logS)": -5.977574800000001,
"LogP": 2.4400200000000005,
"Molecular Weight": 360.3810000000001,
"QED": 0.5138079100302028
} | C18H16N8O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cncnc1'] | [['[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*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cncnc1', ['8', '16']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
COc1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1OCC#N | {
"ESOL (logS)": -9.682750000000002,
"LogP": 4.908080000000004,
"Molecular Weight": 436.5580000000001,
"QED": 0.5153574079475423
} | C23H20N2O3S2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N1CCc2sccc2[C@H]1c1cccs1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCc2sccc2[C@H]1c1cccs1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CC(C)C[C@H](CO)NC(=O)COc1ccc2c(=O)c3ccccc3oc2c1 | {
"ESOL (logS)": -8.642751400000002,
"LogP": 2.848200000000001,
"Molecular Weight": 369.4170000000001,
"QED": 0.6253463528619606
} | C21H23NO5 | ['[4*][C@@H](CO)CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1', ['3', '16']], ['[4*][C@@H](CO)CC(C)C', '[5*]N[5*]', ['4', '5']]] |
C=CCN1C(=S)OC(=C2C=Cc3cc(C)ccc3N2CC)C1=S | {
"ESOL (logS)": -6.559270400000003,
"LogP": 4.190220000000004,
"Molecular Weight": 342.4890000000001,
"QED": 0.4634869145175937
} | C18H18N2OS2 | ['[4*]CC=C', '[5*]N1C(=S)OC(=[7*])C1=S', '[5*]N1C(=[7*])C=Cc2cc(C)ccc21', '[4*]CC'] | [['[4*]CC=C', '[5*]N1C(=S)OC(=[7*])C1=S', ['4', '5']], ['[4*]CC', '[5*]N1C(=[7*])C=Cc2cc(C)ccc21', ['4', '5']], ['[5*]N1C(=S)OC(=[7*])C1=S', '[5*]N1C(=[7*])C=Cc2cc(C)ccc21', ['7', '7']]] |
O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1 | {
"ESOL (logS)": -11.641437600000003,
"LogP": 5.045100000000005,
"Molecular Weight": 521.1330000000002,
"QED": 0.3294369271082176
} | C23H25ClN4O2S3 | ['[12*]S(=O)(=O)c1cc2ccc(Cl)cc2s1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2ccc(Cl)cc2s1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']]] |
O=C1CC(CC(O)C(O)C(O)CO)CC(=O)N1 | {
"ESOL (logS)": -2.7746404,
"LogP": -2.4957000000000003,
"Molecular Weight": 247.24699999999999,
"QED": 0.3418366740540978
} | C10H17NO6 | ['[15*]C1CC(=O)NC(=O)C1', '[8*]CC(O)C(O)C(O)CO'] | [['[8*]CC(O)C(O)C(O)CO', '[15*]C1CC(=O)NC(=O)C1', ['8', '15']]] |
CCOC(=O)c1nn(-c2cccc(F)c2)c2[nH]c(=O)cc(C)c12 | {
"ESOL (logS)": -5.091837400000001,
"LogP": 2.33802,
"Molecular Weight": 315.3040000000001,
"QED": 0.7526372386305311
} | C16H14FN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c(C)cc(=O)[nH]c21', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c(C)cc(=O)[nH]c21', ['6', '14']], ['[9*]n1nc([14*])c2c(C)cc(=O)[nH]c21', '[16*]c1cccc(F)c1', ['9', '16']]] |
Cc1cccc2c(=O)n(CCc3nc(-c4ccncc4)no3)cnc12 | {
"ESOL (logS)": -5.912126799999999,
"LogP": 2.39262,
"Molecular Weight": 333.35100000000006,
"QED": 0.5697845535057358
} | C18H15N5O2 | ['[9*]n1cnc2c(C)cccc2c1=O', '[8*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[8*]CC[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C1NCCc2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc21 | {
"ESOL (logS)": -4.905367999999999,
"LogP": 2.7812,
"Molecular Weight": 338.26,
"QED": 0.6534608241136233
} | C16H10F4N2O2 | ['[16*]c1ccc2c(c1)C(=O)NCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F', ['6', '16']]] |
CC(=O)O[C@@H](C=O)[C@]1(C)CC[C@H](C(C)C)[C@@H]1c1cc(/C(O)=C/c2cc(O)c(=O)c(C)c3c2[C@@H](O)[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H]32)cc(O)c(=O)c1C | {
"ESOL (logS)": -13.222188000000006,
"LogP": 6.34144000000001,
"Molecular Weight": 718.884,
"QED": 0.11750791087448446
} | C42H54O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*][C@H]([8*])C=O', '[15*][C@H]1CC[C@]([15*])(C)[C@H]1[15*]', '[8*]C(C)C', '[7*]=C(O)c1cc([16*])c(C)c(=O)c(O)c1', '[7*]=Cc1cc(O)c(=O)c(C)c2c1[C@@H](O)[C@H](O)[C@]1(C)CC[C@H]([15*])[C@H]21', '[8*]C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C=O', ['3', '4']], ['[7*]=C(O)c1cc([16*])c(C)c(=O)c(O)c1', '[7*]=Cc1cc(O)c(=O)c(C)c2c1[C@@H](O)[C@H](O)[C@]1(C)CC[C@H]([15*])[C@H]21', ['7', '7']], ['[4*][C@H]([8*])C=O', '[15*][C@H]1CC[C@]([15*])(C)[C@H]1[15*]', ['8', '15']], ['[8*]C(C)C', '[15*][... |
CNc1ncnc(Nc2ccc(Cl)cn2)c1N | {
"ESOL (logS)": -4.2125716,
"LogP": 1.8924999999999996,
"Molecular Weight": 250.693,
"QED": 0.7709847898944808
} | C10H11ClN6 | ['[5*]NC', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[5*]NC', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -8.881928400000001,
"LogP": 2.5891,
"Molecular Weight": 444.96700000000027,
"QED": 0.5664749029273978
} | C22H29ClN6O2 | ['[8*]CCCCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]CCCCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '14']]] |
COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1 | {
"ESOL (logS)": -8.633760200000001,
"LogP": 2.9135000000000018,
"Molecular Weight": 329.3960000000001,
"QED": 0.7835470562643191
} | C19H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', ... |
Cn1cccc(NC(=O)c2csc(Cc3ccccc3)n2)c1=O | {
"ESOL (logS)": -6.1129236,
"LogP": 2.6849,
"Molecular Weight": 325.39300000000003,
"QED": 0.8019527996061002
} | C17H15N3O2S | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCc1cc(F)ccc1F)N1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.8794008,
"LogP": 2.0362,
"Molecular Weight": 332.35400000000004,
"QED": 0.8596522236093888
} | C17H18F2N4O | ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
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