smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccc(-c2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)c1 | {
"ESOL (logS)": -6.850865200000003,
"LogP": 5.493000000000005,
"Molecular Weight": 376.49600000000015,
"QED": 0.7534125002294928
} | C25H28O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['16', '16']]] |
CCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1 | {
"ESOL (logS)": -7.5227746,
"LogP": 2.5277200000000004,
"Molecular Weight": 319.4050000000001,
"QED": 0.8462321664672351
} | C17H25N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5',... |
Cc1ccc(CN(C)C(=O)c2cc(Cl)ccc2-n2cnnn2)s1 | {
"ESOL (logS)": -6.4239788,
"LogP": 2.957820000000001,
"Molecular Weight": 347.831,
"QED": 0.727501803125386
} | C15H14ClN5OS | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN1CCCCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | {
"ESOL (logS)": -18.345454800000002,
"LogP": 4.298640000000004,
"Molecular Weight": 766.018,
"QED": 0.21319154813997365
} | C41H59N5O7S | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']... |
CCOC(=O)N1CCN(C(S)=Nc2ccc(C)c(C)c2)CC1 | {
"ESOL (logS)": -4.935714400000002,
"LogP": 2.9948400000000017,
"Molecular Weight": 321.44600000000014,
"QED": 0.5173086517939844
} | C16H23N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(C(S)=Nc2ccc(C)c(C)c2)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C(S)=Nc2ccc(C)c(C)c2)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
Cn1cc(-c2ccc(CC(O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C(F)(F)F)n1 | {
"ESOL (logS)": -8.966747000000002,
"LogP": 3.8709000000000024,
"Molecular Weight": 458.40000000000015,
"QED": 0.3468211111733961
} | C21H17F3N6O3 | ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[8*]CC([8*])O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[8*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['16', '16']]] |
COc1ccc(C2NC(S)=NC(c3ccc(Cl)cc3)=C2CC(=O)O)cc1 | {
"ESOL (logS)": -8.112792200000001,
"LogP": 4.1647000000000025,
"Molecular Weight": 388.87600000000015,
"QED": 0.6722871365524209
} | C19H17ClN2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1NC(S)=NC(c2ccc(Cl)cc2)=C1CC(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1NC(S)=NC(c2ccc(Cl)cc2)=C1CC(=O)O', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COCCn1nc(-c2cc(C)ccc2C)cc(N)c1=O | {
"ESOL (logS)": -5.204799400000001,
"LogP": 1.7557399999999999,
"Molecular Weight": 273.336,
"QED": 0.9210834921695622
} | C15H19N3O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nc([14*])cc(N)c1=O', '[16*]c1cc(C)ccc1C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1nc([14*])cc(N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(N)c1=O', '[16*]c1cc(C)ccc1C', ['14', '16']]] |
Cc1cccc(CC(=O)NCCc2nc(C(C)C)no2)c1 | {
"ESOL (logS)": -7.2454272,
"LogP": 2.402820000000001,
"Molecular Weight": 287.363,
"QED": 0.8855320279190263
} | C16H21N3O2 | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(C)(C)O2 | {
"ESOL (logS)": -9.798249200000004,
"LogP": 6.336500000000006,
"Molecular Weight": 570.0410000000002,
"QED": 0.1544266586114337
} | C33H28ClNO6 | ['[3*]OC', '[15*][C@@H]1[C@H](O)c2c(cc([16*])c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@H](O)c2c(cc([16*])c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C', ['3', '15']], ['[3*]OC', '[15*][C@@H]1[C@H](O)c2c(cc([16*])c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1', ['7', '7']]] |
CC(C)CCN1C(=O)C(C)(C)COc2ccc(N)cc21 | {
"ESOL (logS)": -5.441451000000001,
"LogP": 3.0665000000000013,
"Molecular Weight": 276.38,
"QED": 0.8631812218715234
} | C16H24N2O2 | ['CC(C)CCN1C(=O)C(C)(C)COc2ccc(N)cc21'] | [] |
Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1 | {
"ESOL (logS)": -4.897502200000002,
"LogP": 3.8211400000000015,
"Molecular Weight": 231.32000000000002,
"QED": 0.7828590932918901
} | C13H13NOS | ['Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1'] | [] |
CCCNc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1 | {
"ESOL (logS)": -7.572132400000001,
"LogP": 2.9141400000000015,
"Molecular Weight": 309.391,
"QED": 0.8567980118559887
} | C14H19N3O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1onc(C)c1C'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -4.3967600000000004,
"LogP": 1.4777200000000001,
"Molecular Weight": 269.322,
"QED": 0.9014808533125626
} | C12H15NO4S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[6*]C(=O)O', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
COc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1 | {
"ESOL (logS)": -7.684731000000002,
"LogP": 3.791800000000002,
"Molecular Weight": 336.435,
"QED": 0.7709997261665873
} | C21H24N2O2 | ['[3*]OC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc2c1=O', '[8*]CC(C)C', '[8*]CN', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc2c1=O', ['3', '16']], ['[8*]CC(C)C', '[9*]n1c([14*])c([16*])c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]CN', '[9*]n1c([14*])c([16*])c2cc([16*])ccc2c1=O', ['8', '14']], ['[9*]n1c([14*])c([16*])c2cc([16*])ccc2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)OCC(O)COC(=O)c1cc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -7.7312508000000015,
"LogP": 3.028900000000002,
"Molecular Weight": 312.7490000000001,
"QED": 0.8303029412576138
} | C15H17ClO5 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', ['6', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*... |
CC(C)NC(=O)COC(=O)c1ccc(Cn2ccccc2=O)o1 | {
"ESOL (logS)": -6.5293698,
"LogP": 1.1709999999999996,
"Molecular Weight": 318.32900000000006,
"QED": 0.8074863827645207
} | C16H18N2O5 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1ccccc1=O'] | [['[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*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '1... |
O=S(=O)(c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1)N1CCNCC1 | {
"ESOL (logS)": -7.5622814000000025,
"LogP": 2.8270999999999997,
"Molecular Weight": 478.5820000000004,
"QED": 0.44961872733464436
} | C23H26N8O2S | ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', ['5', '14']], ['[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
COC(=O)NCC(=O)NCC(C)Oc1ccccc1 | {
"ESOL (logS)": -6.118484399999999,
"LogP": 0.9260999999999995,
"Molecular Weight": 266.29699999999997,
"QED": 0.8026147896152481
} | C13H18N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
CNC(=O)c1cccc(NC(C)CC(=O)N(C)C)c1C | {
"ESOL (logS)": -5.9586732,
"LogP": 1.6333199999999997,
"Molecular Weight": 277.368,
"QED": 0.8597264143934065
} | C15H23N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)CC([4*])C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
O=C(CN1C(=O)CCOc2ccccc21)NCc1ccco1 | {
"ESOL (logS)": -5.4101918,
"LogP": 1.7114999999999998,
"Molecular Weight": 300.314,
"QED": 0.9327989624550642
} | C16H16N2O4 | ['[1*]C(=O)CN1C(=O)CCOc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CN1C(=O)CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C[C@]12CC[C@H]3[C@@H](C[C@]4(CO4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O.Cl | {
"ESOL (logS)": -6.5621392000000025,
"LogP": 3.730200000000002,
"Molecular Weight": 410.98600000000016,
"QED": 0.43652867152874775
} | C22H35ClN2O3 | ['[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[4*]CCN', 'Cl'] | [['[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[4*]CCN', ['3', '4']]] |
COCCOc1ccc2/c(=N/O)cc(-c3cc4ccccc4cn3)oc2c1 | {
"ESOL (logS)": -7.821540000000003,
"LogP": 3.9631000000000025,
"Molecular Weight": 362.3850000000001,
"QED": 0.33025896619171974
} | C21H18N2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1c/c(=N\\O)c2ccc([16*])cc2o1', '[14*]c1cc2ccccc2cn1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1c/c(=N\\O)c2ccc([16*])cc2o1', ['3', '16']], ['[14*]c1c/c(=N\\O)c2ccc([16*])cc2o1', '[14*]c1cc2ccccc2cn1', ['14', '14']]] |
COCCOc1ccc(NC(=O)Nc2ccc3c(c2)COC3)c(C)c1 | {
"ESOL (logS)": -8.3343336,
"LogP": 3.6944200000000027,
"Molecular Weight": 342.39500000000015,
"QED": 0.7856732871662981
} | C19H22N2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5'... |
COc1c(CNCC(O)c2ccccc2F)c(C)nn1C | {
"ESOL (logS)": -6.707355,
"LogP": 1.69942,
"Molecular Weight": 293.342,
"QED": 0.8508778862098454
} | C15H20FN3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1F'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1 | {
"ESOL (logS)": -8.322307000000002,
"LogP": 3.3952000000000018,
"Molecular Weight": 381.5050000000001,
"QED": 0.6627308955854206
} | C20H23N5OS | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]'... |
CCOc1cc(NC(=O)c2ccc(C(N)=O)cc2)ccc1OC | {
"ESOL (logS)": -7.3733272,
"LogP": 2.4451,
"Molecular Weight": 314.34100000000007,
"QED": 0.8565411167548389
} | C17H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(... |
Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1 | {
"ESOL (logS)": -6.897652600000002,
"LogP": 3.2060200000000014,
"Molecular Weight": 290.30000000000007,
"QED": 0.5267036705088652
} | C13H10N2O4S | ['[14*]c1ccc(C)o1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
Clc1cccc(Cn2c3ccccc3c3ccnc(CNCCCCCNCc4nccc5c6ccccc6n(Cc6cccc(Cl)c6)c45)c32)c1 | {
"ESOL (logS)": -20.476459199999997,
"LogP": 10.145499999999995,
"Molecular Weight": 711.7410000000002,
"QED": 0.11033375178392003
} | C43H40Cl2N6 | ['[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c2ccccc2... |
COc1cc(CNC(=O)c2cnc(-c3ccccc3)s2)ccn1 | {
"ESOL (logS)": -7.141967600000001,
"LogP": 3.143700000000001,
"Molecular Weight": 325.39300000000003,
"QED": 0.7825324154491865
} | C17H15N3O2S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(C#N)cc4)ncc23)ccn1 | {
"ESOL (logS)": -7.308241400000001,
"LogP": 4.082700000000002,
"Molecular Weight": 397.4420000000001,
"QED": 0.47919204261187937
} | C22H19N7O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']... |
CNC(=O)Nc1ccc(NC(=O)c2cc(Cl)ccn2)cc1 | {
"ESOL (logS)": -5.2786874,
"LogP": 2.738600000000001,
"Molecular Weight": 304.73699999999997,
"QED": 0.8150294554101214
} | C14H13ClN4O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
COc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1 | {
"ESOL (logS)": -5.6084684000000005,
"LogP": 1.9832199999999998,
"Molecular Weight": 315.32900000000006,
"QED": 0.93232325219814
} | C16H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(-c2nc(C(=O)NCCC(=O)N3CCCC3)cs2)cc1 | {
"ESOL (logS)": -7.141719000000002,
"LogP": 2.8608200000000013,
"Molecular Weight": 343.45200000000006,
"QED": 0.9079036512043992
} | C18H21N3O2S | ['[16*]c1ccc(C)cc1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C | {
"ESOL (logS)": -10.293696000000004,
"LogP": 5.073300000000004,
"Molecular Weight": 441.5350000000002,
"QED": 0.3444896147270463
} | C26H27N5O2 | ['[4*][C@@H](C)C(C)(C)C', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*][C@@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']],... |
O=C(Cc1noc2ccccc12)NCCNC(=O)c1ccn[nH]1 | {
"ESOL (logS)": -6.097513399999999,
"LogP": 0.6395999999999996,
"Molecular Weight": 313.317,
"QED": 0.5780041445222641
} | C15H15N5O3 | ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccn[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccn[nH]1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
COc1ccc(-c2cc(-c3cccs3)on2)cc1OC | {
"ESOL (logS)": -6.826507000000002,
"LogP": 4.087300000000003,
"Molecular Weight": 287.3400000000001,
"QED": 0.724741948461574
} | C15H13NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])on1', '[14*]c1cccs1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3 | {
"ESOL (logS)": -5.666609200000002,
"LogP": 4.3991000000000025,
"Molecular Weight": 275.35100000000006,
"QED": 0.6912936901815457
} | C19H17NO | ['[3*]OC', '[16*]c1ccc2nc3c(c([16*])c2c1)CCC3', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2nc3c(c([16*])c2c1)CCC3', ['3', '16']], ['[16*]c1ccc2nc3c(c([16*])c2c1)CCC3', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nc(CCNC(=O)c2cnn(C(C)(C)C)c2C)cs1 | {
"ESOL (logS)": -5.9947792,
"LogP": 2.6839400000000007,
"Molecular Weight": 306.435,
"QED": 0.9444904939683594
} | C15H22N4OS | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1cc(N)n(-c2nc3c(C)cc(Cl)cc3s2)n1 | {
"ESOL (logS)": -4.0130588000000005,
"LogP": 3.3344400000000007,
"Molecular Weight": 278.76800000000003,
"QED": 0.7426735560934874
} | C12H11ClN4S | ['[9*]n1nc(C)cc1N', '[14*]c1nc2c(C)cc(Cl)cc2s1'] | [['[9*]n1nc(C)cc1N', '[14*]c1nc2c(C)cc(Cl)cc2s1', ['9', '14']]] |
CS(=O)(=O)NC1CCN(c2cccc(F)n2)CC1 | {
"ESOL (logS)": -3.8900456,
"LogP": 0.7386999999999999,
"Molecular Weight": 273.3330000000001,
"QED": 0.8251109465048543
} | C11H16FN3O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1cccc(F)n1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[14*]c1cccc(F)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
OCCCC1(c2ccc3c(c2)OCO3)OCCO1 | {
"ESOL (logS)": -4.8421112,
"LogP": 1.3873999999999997,
"Molecular Weight": 252.26599999999993,
"QED": 0.8771136783101507
} | C13H16O5 | ['[8*]CCCO', '[13*]C1([13*])OCCO1', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]CCCO', '[13*]C1([13*])OCCO1', ['8', '13']], ['[13*]C1([13*])OCCO1', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1 | {
"ESOL (logS)": -11.961409400000004,
"LogP": 4.843000000000004,
"Molecular Weight": 571.9870000000004,
"QED": 0.4172967543985332
} | C28H25ClF3N5O3 | ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[15*]C1CC(F)(F)C1', '[16*]c1ccccc1Cl', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CC[C@H]1[13*]', '[14*]c1ncccn1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC(F)(F)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CC[C@H]1[13*]',... |
Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12 | {
"ESOL (logS)": -8.629401800000004,
"LogP": 4.141220000000003,
"Molecular Weight": 474.5860000000004,
"QED": 0.4351591599825162
} | C26H26N4O3S | ['[9*]n1nc(C)c2cc([14*])sc21', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c2cc([14*])sc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(CC2CCOCC2)C3)nc1 | {
"ESOL (logS)": -8.009544600000003,
"LogP": 2.7609000000000012,
"Molecular Weight": 557.4480000000003,
"QED": 0.5277304699684187
} | C21H25F6N5O6 | ['O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', '[14*]c1ccccn1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCn2c([14*])nnc2C1', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
Cc1ccc(C)c([C@@H](N)C2([NH+](C)C)CCCCCC2)c1 | {
"ESOL (logS)": -5.1705182,
"LogP": 2.5407400000000004,
"Molecular Weight": 275.46,
"QED": 0.8160388007332338
} | C18H31N2+ | ['[16*]c1cc(C)ccc1C', '[8*]C([8*])N', '[15*]C1([15*])CCCCCC1', '[5*][NH+](C)C'] | [['[15*]C1([15*])CCCCCC1', '[5*][NH+](C)C', ['4', '5']], ['[8*]C([8*])N', '[15*]C1([15*])CCCCCC1', ['8', '15']], ['[8*]C([8*])N', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CC(C)Oc1ccc(NC(=O)NCC2CCCO2)c(F)c1 | {
"ESOL (logS)": -6.882762400000001,
"LogP": 2.913400000000001,
"Molecular Weight": 296.3419999999999,
"QED": 0.878027842953762
} | C15H21FN2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']... |
Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(C=O)cc3)cc2C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -12.919054600000003,
"LogP": 5.8716200000000045,
"Molecular Weight": 502.5700000000002,
"QED": 0.1700550739702185
} | C32H26N2O4 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=O)cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]... |
CONC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C)cc1 | {
"ESOL (logS)": -11.911309400000004,
"LogP": 5.128520000000004,
"Molecular Weight": 545.5390000000001,
"QED": 0.30856644419267426
} | C26H22F3N3O5S | ['[6*]C(=O)NOC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1ncc2ccccc2c1C'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1ncc2ccccc2c1C', ['5', '14']], ['[6*]C(=O)NOC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([1... |
COCc1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1 | {
"ESOL (logS)": -5.8126038,
"LogP": 1.4512999999999998,
"Molecular Weight": 272.304,
"QED": 0.8650909685610945
} | C15H16N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1CC2(CCCC2)CC(=O)N1CCNCCOc1ccccc1Cl | {
"ESOL (logS)": -8.8534266,
"LogP": 3.0178000000000003,
"Molecular Weight": 364.87300000000005,
"QED": 0.596510215412712
} | C19H25ClN2O3 | ['[10*]N1C(=O)CC2(CCCC2)CC1=O', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O', ['8', '10']]] |
COc1ncccc1CNC(=O)CNC(=O)c1ccoc1C | {
"ESOL (logS)": -6.3523982,
"LogP": 1.0378199999999995,
"Molecular Weight": 303.31800000000004,
"QED": 0.8313204245768322
} | C15H17N3O4 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CCCCN(CC(N)=O)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -7.2378668,
"LogP": 1.1018000000000003,
"Molecular Weight": 288.344,
"QED": 0.815552174487874
} | C12H17FN2O3S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']]] |
Cc1cn(S(=O)(=O)c2ccc(Cl)c(C)c2)cn1 | {
"ESOL (logS)": -4.2405083999999995,
"LogP": 2.39034,
"Molecular Weight": 270.741,
"QED": 0.8419244258654884
} | C11H11ClN2O2S | ['Cc1cn(S(=O)(=O)c2ccc(Cl)c(C)c2)cn1'] | [] |
Cc1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1 | {
"ESOL (logS)": -8.564469200000001,
"LogP": 3.477500000000002,
"Molecular Weight": 433.49100000000016,
"QED": 0.6154045099130497
} | C23H24FN7O | ['[14*]c1cccc(C)n1', '[5*]N1CCC([15*])([15*])CC1', '[8*]CC#N', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCC([15*])([15*])CC1', '[14*]c1cccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC#N', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[9*]n1cc([16*])c([14*])n1', '[5*... |
CCn1ccnc1-c1c(-c2ccccc2)ncn1CCc1ccncc1 | {
"ESOL (logS)": -8.644146800000001,
"LogP": 4.071200000000002,
"Molecular Weight": 343.4340000000001,
"QED": 0.530087992073556
} | C21H21N5 | ['[8*]CC', '[9*]n1ccnc1[14*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccncc1'] | [['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[9*]n1cnc([14*])c1[14*]', ['14', '14']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1occc1Br)N1CC2CNCC2C1 | {
"ESOL (logS)": -2.9239792000000007,
"LogP": 1.3335000000000001,
"Molecular Weight": 285.1410000000001,
"QED": 0.846488272015742
} | C11H13BrN2O2 | ['[1*]C([6*])=O', '[14*]c1occc1Br', '[5*]N1CC2CNCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2CNCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1occc1Br', ['6', '14']]] |
COC(=O)CCC(C)NC1(c2ccccc2Cl)CCCCC1=O | {
"ESOL (logS)": -8.318762400000002,
"LogP": 3.609700000000003,
"Molecular Weight": 337.8470000000002,
"QED": 0.8055834661476083
} | C18H24ClNO3 | ['[3*]OC', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1=O', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
COC(=O)c1cc2nc(SCC(=O)Nc3ccc(OC)cn3)[nH]c2cc1Cl | {
"ESOL (logS)": -8.1849752,
"LogP": 3.1373000000000006,
"Molecular Weight": 406.8510000000001,
"QED": 0.4780302841345632
} | C17H15ClN4O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])c(Cl)cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])c(Cl)cc2[nH]1', ['6', '16']], ['[11*]S[11*]', ... |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cccc2ccncc12)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C | {
"ESOL (logS)": -21.141011000000006,
"LogP": 4.198600000000006,
"Molecular Weight": 739.0150000000001,
"QED": 0.18373567278727695
} | C41H66N6O6 | ['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc2ccncc12', '[3*]OC', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC'] | [['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', ['3... |
COc1cccc2oc3cc(O)cc(O)c3c(=O)c12 | {
"ESOL (logS)": -3.2095998000000003,
"LogP": 2.366000000000001,
"Molecular Weight": 258.229,
"QED": 0.6548367258269042
} | C14H10O5 | ['[3*]OC', '[16*]c1cccc2oc3cc(O)cc(O)c3c(=O)c12'] | [['[3*]OC', '[16*]c1cccc2oc3cc(O)cc(O)c3c(=O)c12', ['3', '16']]] |
Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)cc1F | {
"ESOL (logS)": -10.996717200000004,
"LogP": 4.828520000000005,
"Molecular Weight": 428.5080000000002,
"QED": 0.3572657763163709
} | C23H29FN4O3 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]... |
CCCNC(=O)c1cccc(NC(=O)N2CCCC(OCC)C2)c1 | {
"ESOL (logS)": -7.818574400000001,
"LogP": 2.8592000000000013,
"Molecular Weight": 333.4320000000001,
"QED": 0.8407852173358932
} | C18H27N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[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*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']],... |
COc1ccc(CN2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1 | {
"ESOL (logS)": -7.8571696000000015,
"LogP": 1.0190400000000002,
"Molecular Weight": 460.51200000000034,
"QED": 0.5149588675820211
} | C21H24N4O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
COc1cccc(C2NCCc3cc4c(cc32)OCCO4)n1 | {
"ESOL (logS)": -4.094515400000001,
"LogP": 2.0965,
"Molecular Weight": 298.342,
"QED": 0.919909487564526
} | C17H18N2O3 | ['[3*]OC', '[14*]c1cccc(C2NCCc3cc4c(cc32)OCCO4)n1'] | [['[3*]OC', '[14*]c1cccc(C2NCCc3cc4c(cc32)OCCO4)n1', ['3', '14']]] |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCOCCOCCOCCOCCOCCOCCOCCO)ccc3nc2-1 | {
"ESOL (logS)": -22.649189200000002,
"LogP": 1.5669000000000026,
"Molecular Weight": 716.7810000000002,
"QED": 0.0746892717040815
} | C36H48N2O13 | ['[16*]c1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3'... |
CCC(C)N(C(=O)C1CN(C(C)=O)C1)C(C)CC | {
"ESOL (logS)": -6.176007799999999,
"LogP": 1.8902999999999999,
"Molecular Weight": 254.37399999999994,
"QED": 0.7514720468066816
} | C14H26N2O2 | ['[4*]C(C)CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C(C)=O', '[4*]C(C)CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CC(C)c1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1 | {
"ESOL (logS)": -7.288470400000003,
"LogP": 5.229900000000005,
"Molecular Weight": 354.4570000000001,
"QED": 0.5058456573049318
} | C23H22N4 | ['[8*]C(C)C', '[14*]c1cccc([14*])n1', '[14*]c1nn2c(c1[16*])CCC2', '[16*]c1ccnc2ccccc12'] | [['[8*]C(C)C', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1cccc([14*])n1', '[14*]c1nn2c(c1[16*])CCC2', ['14', '14']], ['[14*]c1nn2c(c1[16*])CCC2', '[16*]c1ccnc2ccccc12', ['16', '16']]] |
Cc1noc(NC(=O)c2cc(Br)ccc2Cl)n1 | {
"ESOL (logS)": -4.871679,
"LogP": 3.046220000000001,
"Molecular Weight": 316.542,
"QED": 0.9243564675115251
} | C10H7BrClN3O2 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl', ['6', '16']]] |
Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)C(F)(F)F)c(=O)[nH]1 | {
"ESOL (logS)": -6.0564396,
"LogP": 3.370120000000001,
"Molecular Weight": 344.72,
"QED": 0.8964100975297901
} | C15H12ClF3N2O2 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=[N+]([O-])c1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | {
"ESOL (logS)": -5.586909800000001,
"LogP": 4.016400000000001,
"Molecular Weight": 333.319,
"QED": 0.5248950534583736
} | C15H9F2N3O2S | ['O=[N+]([O-])c1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1'] | [] |
CC(C)CC(=O)Nc1nnc(Cc2nc3ccccc3[nH]2)s1 | {
"ESOL (logS)": -6.9170664,
"LogP": 2.9898000000000007,
"Molecular Weight": 315.402,
"QED": 0.7578827568281569
} | C15H17N5OS | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C1C(O)c2cc(F)ccc2N1CCCCn1cc(COc2ccc(CNNc3ccnc4cc(Cl)ccc34)cc2)nn1 | {
"ESOL (logS)": -14.921021,
"LogP": 5.1749000000000045,
"Molecular Weight": 602.07,
"QED": 0.132363809156676
} | C31H29ClFN7O3 | ['[8*]CCCCN1C(=O)C(O)c2cc(F)ccc21', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CNNc1ccnc2cc(Cl)ccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCCN1C(=O)C(O)c2cc(F)ccc21', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CNNc1ccnc2cc(Cl)ccc12', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CNCC1=C(C(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 | {
"ESOL (logS)": -5.235771200000002,
"LogP": 3.2680000000000016,
"Molecular Weight": 363.37600000000015,
"QED": 0.7634115372347712
} | C17H24F3NO4 | ['[5*]NC', '[4*]CC1=C(C(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3'] | [['[4*]CC1=C(C(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', '[5*]NC', ['4', '5']]] |
O=P([O-])(O)O.[Na+] | {
"ESOL (logS)": 2.5508068,
"LogP": -4.5565999999999995,
"Molecular Weight": 119.97599999999998,
"QED": 0.24892326197180115
} | H2NaO4P | ['O=P([O-])(O)O', '[Na+]'] | [] |
C=CCn1c(SCC(=O)NC(C)(C)C)nnc1C(F)(F)F | {
"ESOL (logS)": -6.7111182000000005,
"LogP": 2.4897,
"Molecular Weight": 322.356,
"QED": 0.6682443301880123
} | C12H17F3N4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
C[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -6.3767128,
"LogP": 3.1256000000000004,
"Molecular Weight": 333.8040000000001,
"QED": 0.565826812510228
} | C14H12ClN5OS | ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12', ['11', '14']]] |
COC(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 | {
"ESOL (logS)": -5.921824800000001,
"LogP": 1.567,
"Molecular Weight": 429.45400000000024,
"QED": 0.7381515029424626
} | C20H19N3O6S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)/C(=N/c1ccccc1[16*])C(=O)N2', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc2c(c1)/C(=N/c1ccccc1[16*])C(=O)N2', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)/C(=N/c1ccccc1[16*])C(=O)N2', ['6', '16']]] |
CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC(C)C)c2)C1 | {
"ESOL (logS)": -13.645333400000004,
"LogP": 5.969400000000004,
"Molecular Weight": 543.6470000000002,
"QED": 0.19444071639176702
} | C30H34FN7O2 | ['[4*]CCC', '[5*]N1CCC=C(c2ccc([16*])c([16*])c2)C1', '[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[6*]C(N)=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC=C(c2ccc([16*])c([16*])c2)C1', ['3', '16']], ['[4*]CCC', '[5*]N1CCC=C(c2ccc([16*])c([16*])c2)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC... |
O=C1c2ccccc2C(=O)N1CC(O)COc1ccccc1Cl | {
"ESOL (logS)": -6.763698000000001,
"LogP": 2.3759000000000006,
"Molecular Weight": 331.755,
"QED": 0.85418792564612
} | C17H14ClNO4 | ['[10*]N1C(=O)c2ccccc2C1=O', '[4*]CC(O)C[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC(O)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1 | {
"ESOL (logS)": -11.842163400000004,
"LogP": 6.190540000000006,
"Molecular Weight": 394.5360000000001,
"QED": 0.4953317625181077
} | C24H26O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1cscc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1C', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1C', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cscc1[16*]', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])c(C)c1C', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cscc1[16*]', ['16', '16']]] |
CC(C)N(CC(F)(F)F)C(=O)COc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.226497,
"LogP": 1.9636000000000002,
"Molecular Weight": 318.2950000000001,
"QED": 0.8712898411909815
} | C14H17F3N2O3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[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([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O | {
"ESOL (logS)": -4.6619422,
"LogP": 3.055720000000001,
"Molecular Weight": 271.103,
"QED": 0.9120328361300509
} | C11H8Cl2N2O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
CC(C)[C@H](C)NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | {
"ESOL (logS)": -7.240408000000003,
"LogP": 4.008600000000002,
"Molecular Weight": 351.4500000000001,
"QED": 0.8742060132871244
} | C21H25N3O2 | ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1ncncc1C(=O)N1CCC(Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.693888600000003,
"LogP": 3.2730000000000024,
"Molecular Weight": 327.4030000000001,
"QED": 0.8656461978750996
} | C19H22FN3O | ['[8*]CC', '[14*]c1ncncc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncncc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1ncncc1[16*]', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | {
"ESOL (logS)": -5.730907,
"LogP": 2.0755,
"Molecular Weight": 304.41,
"QED": 0.6841283679821213
} | C18H26NO3+ | ['[15*]C1C[C@H]2CC[C@@H](C1)[N+]2(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H]([8*])CO', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C[C@H]2CC[C@@H](C1)[N+]2(C)C', ['3', '15']], ['[1*]C(=O)[C@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(/C=C/c2n[nH]c(/C=C/c3ccc(OC)c(OC)c3)c2/C=C/C(N)=O)cc1OC | {
"ESOL (logS)": -12.271953600000003,
"LogP": 4.283400000000003,
"Molecular Weight": 461.51800000000026,
"QED": 0.43632365301875
} | C26H27N3O5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1n[nH]c(C=[7*])c1C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[7*]=CC(N)=O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1n[nH]c(C=[7*])c1C=[7*]', ['7', '7']], ['[7*]=Cc1n... |
O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1 | {
"ESOL (logS)": -7.130390800000002,
"LogP": 2.5096000000000016,
"Molecular Weight": 419.8940000000001,
"QED": 0.7772506005000454
} | C18H18ClN5O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(N2CCNC=N2)cc1', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(N2CCNC=N2)cc1', ['10', '16']]] |
Cn1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc21 | {
"ESOL (logS)": -4.356603,
"LogP": 1.1938999999999997,
"Molecular Weight": 302.33,
"QED": 0.7992645911817103
} | C16H18N2O4 | ['[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CCOC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)c1 | {
"ESOL (logS)": -6.450028000000001,
"LogP": 3.1777000000000006,
"Molecular Weight": 340.33500000000015,
"QED": 0.8338690286007182
} | C18H16N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)OC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)OC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ... |
CC(=O)Nc1ccccc1OCc1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -6.837998200000001,
"LogP": 3.648600000000002,
"Molecular Weight": 333.7710000000001,
"QED": 0.9275489994198588
} | C17H16ClNO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['8', '16']]] |
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1c(F)cccc1F)n2C | {
"ESOL (logS)": -11.752786400000003,
"LogP": 2.996500000000001,
"Molecular Weight": 508.54700000000025,
"QED": 0.4217903055463538
} | C23H26F2N4O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[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', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1... |
CC(NC(=O)c1cccs1)C(=O)N(C)C(C)C | {
"ESOL (logS)": -5.204917,
"LogP": 1.7332,
"Molecular Weight": 254.35499999999996,
"QED": 0.8893388226420684
} | C12H18N2O2S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1ccc2c(c1Cl)CCNC2c1cc(=O)cc[nH]1 | {
"ESOL (logS)": -3.6397027999999993,
"LogP": 2.5718199999999998,
"Molecular Weight": 274.751,
"QED": 0.8394884820493217
} | C15H15ClN2O | ['Cc1ccc2c(c1Cl)CCNC2c1cc(=O)cc[nH]1'] | [] |
CCCCOCC(=O)Nc1ncc(Br)cc1C | {
"ESOL (logS)": -7.715204400000001,
"LogP": 2.907720000000001,
"Molecular Weight": 301.1840000000001,
"QED": 0.821971648117557
} | C12H17BrN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc(Br)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1C', ['5', '14']]] |
CNC(=O)c1nccc(OC2CC2)c1OC(C)C | {
"ESOL (logS)": -5.8766956,
"LogP": 1.7695999999999998,
"Molecular Weight": 250.29799999999994,
"QED": 0.8648089038812993
} | C13H18N2O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nccc([16*])c1[16*]', '[3*]O[3*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nccc([16*])c1[16*]', ['6', '14']]] |
COCc1nc(CNC(=O)c2ccc(-n3nc(C)cc3C)cc2)no1 | {
"ESOL (logS)": -7.0960804,
"LogP": 1.94854,
"Molecular Weight": 341.3710000000001,
"QED": 0.7361650208346585
} | C17H19N5O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc... |
CCc1ccc2nc(C)cc(C(=O)NCCCn3cnnc3)c2c1 | {
"ESOL (logS)": -7.4749286,
"LogP": 2.517220000000001,
"Molecular Weight": 323.4,
"QED": 0.7075328018892273
} | C18H21N5O | ['[8*]CC', '[16*]c1ccc2nc(C)cc([16*])c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cnnc1', ['8', '9']], ['[8*]CC', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['8', '16']]] |
C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 | {
"ESOL (logS)": -10.146947600000003,
"LogP": 3.695400000000002,
"Molecular Weight": 536.5880000000002,
"QED": 0.35123706442873726
} | C31H28N4O5 | ['[7*]=CC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@@H]1[13*]', '[6*]C(N)=O', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@@H]1[13*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1... |
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