smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCS(=O)(=O)NCC(O)C1CCCC1 | {
"ESOL (logS)": -5.9553107999999995,
"LogP": 0.8668999999999997,
"Molecular Weight": 235.34899999999993,
"QED": 0.7175570583939452
} | C10H21NO3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]CC([8*])O', '[15*]C1CCCC1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]CC([8*])O', '[15*]C1CCCC1', ['8', '15']]] |
O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc21 | {
"ESOL (logS)": -7.7143532000000015,
"LogP": 5.454200000000004,
"Molecular Weight": 400.3560000000001,
"QED": 0.5863711595465942
} | C21H15F3N2O3 | ['[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[5*]N1CCc2ccccc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CN(c1ccccc1F)S(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.442090800000001,
"LogP": 2.789900000000001,
"Molecular Weight": 283.299,
"QED": 0.868306581103487
} | C13H11F2NO2S | ['[5*]N([5*])C', '[16*]c1ccccc1F', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1F', ['5', '16']]] |
CN(C)c1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1 | {
"ESOL (logS)": -6.8271088,
"LogP": 2.4653,
"Molecular Weight": 375.47900000000004,
"QED": 0.8025633694515019
} | C16H17N5O2S2 | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N([10*])C1=O', '[8*]CC[8*]', '[14*]c1nnc(N)s1'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N([10*])C1=O', ['7', '7']], ['[8*]CC[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1nnc(N)s1', ['8', '14']]] |
O=C1CC(c2ncon2)CN1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.4489816,
"LogP": 1.3188,
"Molecular Weight": 273.24800000000005,
"QED": 0.8207983646598886
} | C13H11N3O4 | ['[10*]N1CC([15*])CC1=O', '[14*]c1ncon1', '[16*]c1ccc2c(c1)OCO2'] | [['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCO2', ['10', '16']], ['[14*]c1ncon1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
COC(=O)CCNC(=O)c1cnn(C(C)(C)C)c1 | {
"ESOL (logS)": -4.5610024,
"LogP": 0.9309999999999994,
"Molecular Weight": 253.30200000000002,
"QED": 0.8101157497652968
} | C12H19N3O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cc1cc(C(=O)NCC(C)C)ccc1N(C)S(C)(=O)=O | {
"ESOL (logS)": -6.245400200000001,
"LogP": 1.7766199999999999,
"Molecular Weight": 298.4080000000001,
"QED": 0.9007470498111954
} | C14H22N2O3S | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
COC(=O)c1ccc(-n2ncc(-c3ccccc3OC)c2N)cc1 | {
"ESOL (logS)": -6.1803034000000014,
"LogP": 2.9167000000000005,
"Molecular Weight": 323.3520000000001,
"QED": 0.7468339439791949
} | C18H17N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ncc([16*])c1N', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccccc1[16*]', ['16', '16']]] |
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]2(CC=CC2=O)O1 | {
"ESOL (logS)": -3.1893630000000006,
"LogP": 2.6881000000000004,
"Molecular Weight": 320.30000000000007,
"QED": 0.698491490225658
} | C19H12O5 | ['O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]2(CC=CC2=O)O1'] | [] |
CCOc1nc(=O)c(C)cn1C1CC(O)C(CO)O1 | {
"ESOL (logS)": -3.6241725999999996,
"LogP": -0.4088800000000003,
"Molecular Weight": 270.285,
"QED": 0.7722939669293547
} | C12H18N2O5 | ['[4*]CC', '[3*]O[3*]', '[9*]n1cc(C)c(=O)nc1[14*]', '[13*]C1CC(O)C([13*])O1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc(C)c(=O)nc1[14*]', ['3', '14']], ['[8*]CO', '[13*]C1CC(O)C([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)nc1[14*]', '[13*]C1CC(O)C([13*])O1', ['9', '13']]] |
CC1(C)Cc2cccc(OCC(=O)Nc3ccc4c(c3)OCO4)c2O1 | {
"ESOL (logS)": -6.502619600000002,
"LogP": 3.146300000000001,
"Molecular Weight": 341.3630000000001,
"QED": 0.9253270719529197
} | C19H19NO5 | ['[16*]c1cccc2c1OC(C)(C)C2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 | {
"ESOL (logS)": -8.482054200000004,
"LogP": 5.171100000000004,
"Molecular Weight": 465.5260000000002,
"QED": 0.5388613607138378
} | C20H18F3N5OS2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)(F)F', '[5*]N1CCN([5*])CC1', '[14*]c1nsc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC(F)(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nsc([14*])n1', '[16*]c1ccccc1', ['14', '16'... |
CCNc1ncc(C(=O)N2CC3CCC2CN(C(=O)N(C)C)C3)cn1 | {
"ESOL (logS)": -4.521528999999999,
"LogP": 1.1263999999999994,
"Molecular Weight": 346.43500000000006,
"QED": 0.887086010846394
} | C17H26N6O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']]] |
COc1ccc2c(c1)C(CNC(=O)OC(C)(C)C)NCC2 | {
"ESOL (logS)": -4.9929708,
"LogP": 2.4067000000000007,
"Molecular Weight": 292.379,
"QED": 0.8979303665662647
} | C16H24N2O3 | ['[3*]OC', '[4*]CC1NCCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[4*]CC1NCCc2ccc([16*])cc21', ['3', '16']], ['[4*]CC1NCCc2ccc([16*])cc21', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(Cl)c2sc(N3CC[NH+](CCNC(=O)c4ccc(N(C)C)cc4)CC3)nc12 | {
"ESOL (logS)": -8.213224400000001,
"LogP": 2.4590199999999998,
"Molecular Weight": 459.03900000000027,
"QED": 0.5954806589786505
} | C23H29ClN5OS+ | ['[14*]c1nc2c(C)ccc(Cl)c2s1', '[5*]N1CC[NH+]([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1nc2c(C)ccc(Cl)c2s1', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C[C@]12CC[C@H]3[C@@H](C[C@H](C(N)=O)[C@H]4C/C(=N/O[C@@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O.Cl | {
"ESOL (logS)": -6.5841588000000035,
"LogP": 3.4659000000000026,
"Molecular Weight": 452.03900000000027,
"QED": 0.6421612235451293
} | C24H38ClN3O3 | ['[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[6*]C(N)=O', '[15*][C@@H]1CCNC1', 'Cl'] | [['[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[15*][C@@H]1CCNC1', ['3', '15']], ['[6*]C(N)=O', '[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['6', '15']]] |
COc1ccccc1NC(=O)CC(c1cccs1)n1cccc1 | {
"ESOL (logS)": -8.6049422,
"LogP": 4.176400000000003,
"Molecular Weight": 326.421,
"QED": 0.738381874050229
} | C18H18N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC([8*])[8*]', '[14*]c1cccs1', '[9*]n1cccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC([8*])[8*]', '[9*]n1cccc1', ['8', '9']], ['[1*]C(=O)CC([8*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc([C@@H]2CC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O | {
"ESOL (logS)": -7.8760416000000015,
"LogP": 2.9046000000000016,
"Molecular Weight": 359.3780000000001,
"QED": 0.7993700592959656
} | C19H21NO6 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[10*]N1C(=O)C[C@H]1[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)C[C@H]1[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['10', '16'... |
CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -13.423585800000005,
"LogP": 2.062000000000007,
"Molecular Weight": 676.8590000000002,
"QED": 0.18780592524379017
} | C37H52N6O6 | ['[1*]C(=O)CCCCCC', '[5*]N[5*]', '[13*][C@H]1NC(=O)[C@H]([15*])CNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)NC(=O)[C@@H]([13*])NC1=O', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1NC(=O)[C@H]([15*])CNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)NC(=O)[C@@H]([13*])NC1=O', ['5', '15']], ['[8*]CC(C)C', '[13*][C@H]1NC(=O)[C@H]([15*])CNC(=O)[C@@H]([13*])NC(=O)[C@@H](C)NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@H]1NC(=O)... |
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1 | {
"ESOL (logS)": -8.536834600000002,
"LogP": 4.0146200000000025,
"Molecular Weight": 472.5200000000002,
"QED": 0.459307471794843
} | C27H25FN4O3 | ['[16*]c1cc(F)ccc1C', '[3*]O[3*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N1CCNCC1', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1C', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['6', '16']], ['[6*]C(N)=O', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['6', '16']], ['[9*]n1... |
O=S(=O)(Nc1ccc(CCc2ccc(F)cc2)c2cccnc12)c1ccccn1 | {
"ESOL (logS)": -9.219901000000002,
"LogP": 4.354900000000003,
"Molecular Weight": 407.4700000000001,
"QED": 0.5156436102403158
} | C22H18FN3O2S | ['[12*]S(=O)(=O)c1ccccn1', '[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c2ncccc12', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCCc1cc2c(=O)cc(C(=O)O)[nH]c2c2c(=O)cc(C(=O)O)[nH]c12 | {
"ESOL (logS)": -7.6224191999999995,
"LogP": 2.4986999999999995,
"Molecular Weight": 370.3610000000001,
"QED": 0.38806278320341375
} | C19H18N2O6 | ['[8*]CCCCC', '[14*]c1cc(=O)c2c([nH]1)c([16*])cc1c(=O)cc([14*])[nH]c12', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc(=O)c2c([nH]1)c([16*])cc1c(=O)cc([14*])[nH]c12', ['6', '14']], ['[6*]C(=O)O', '[14*]c1cc(=O)c2c([nH]1)c([16*])cc1c(=O)cc([14*])[nH]c12', ['6', '14']], ['[8*]CCCCC', '[14*]c1cc(=O)c2c([nH]1)c([16*])cc1c(=O)cc([14*])[nH]c12', ['8', '16']]] |
COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 | {
"ESOL (logS)": -10.294432600000004,
"LogP": 4.041400000000003,
"Molecular Weight": 405.86300000000006,
"QED": 0.5656360250810417
} | C18H16ClN3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', [... |
CCOCCOC(=O)c1cnn(-c2ccccc2)c1C | {
"ESOL (logS)": -7.1464166,
"LogP": 2.3740200000000007,
"Molecular Weight": 274.32000000000005,
"QED": 0.5992059691630722
} | C15H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -8.752757600000002,
"LogP": 3.2989000000000024,
"Molecular Weight": 341.3630000000001,
"QED": 0.4731312055620327
} | C19H19NO5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N/C=C/C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N/C=C/C([6*])=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N/C=C/C([6*])=O', '[16*]c1ccc([16*])c([16*... |
Nc1nc(N)nc(-c2ccccc2-c2nc(N)nc(N)n2)n1 | {
"ESOL (logS)": -2.0562696,
"LogP": -0.28060000000000007,
"Molecular Weight": 296.298,
"QED": 0.49021620308256725
} | C12H12N10 | ['[14*]c1nc(N)nc(N)n1', '[16*]c1ccccc1[16*]', '[14*]c1nc(N)nc(N)n1'] | [['[14*]c1nc(N)nc(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1nc(N)nc(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=c1[nH]c2cc(CNS(=O)(=O)c3ccccc3)ccc2n1-c1cc(Cl)c(O)cc1O | {
"ESOL (logS)": -7.447477800000002,
"LogP": 2.8619000000000017,
"Molecular Weight": 445.8840000000001,
"QED": 0.3757230927090554
} | C20H16ClN3O5S | ['[9*]n1c(=O)[nH]c2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1cc(Cl)c(O)cc1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc21', ['8', '16']], ['[9*]n1c(=O)[nH]c2cc([16*])ccc21', '[16*]c1cc(Cl)c(O)cc1O', ['9', '16']]] |
Cn1c(SCC(=O)C2=NC=CC2)nc2sc3c(c2c1=O)CCC3 | {
"ESOL (logS)": -6.056862800000001,
"LogP": 2.503300000000001,
"Molecular Weight": 345.4490000000002,
"QED": 0.6307933084119591
} | C16H15N3O2S2 | ['[14*]c1nc2sc3c(c2c(=O)n1C)CCC3', '[11*]S[11*]', '[4*]CC(=O)C1=NC=CC1'] | [['[4*]CC(=O)C1=NC=CC1', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2sc3c(c2c(=O)n1C)CCC3', ['11', '14']]] |
c1ccc(OCCCCN2CC[N+]3(CCCC3)CC2)cc1 | {
"ESOL (logS)": -7.688780599999999,
"LogP": 2.7718000000000007,
"Molecular Weight": 289.4429999999999,
"QED": 0.589660851039749
} | C18H29N2O+ | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CC[N+]2(CCCC2)CC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CC[N+]2(CCCC2)CC1', ['4', '5']]] |
COC(=O)c1c[nH]c2cccc(Br)c12 | {
"ESOL (logS)": -3.6690246,
"LogP": 2.7170000000000005,
"Molecular Weight": 254.083,
"QED": 0.7947481945767322
} | C10H8BrNO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(Br)c12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(Br)c12', ['6', '16']]] |
Clc1cccc(CCNCc2ccc(-n3cncn3)cc2)c1 | {
"ESOL (logS)": -7.9387748,
"LogP": 3.253000000000001,
"Molecular Weight": 312.80400000000003,
"QED": 0.7104892075080808
} | C17H17ClN4 | ['[16*]c1cccc(Cl)c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.2776710000000016,
"LogP": 4.110800000000002,
"Molecular Weight": 315.7850000000001,
"QED": 0.7909737450982978
} | C15H10ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O | {
"ESOL (logS)": -8.348508900000002,
"LogP": 2.5775900000000007,
"Molecular Weight": 349.45600000000013,
"QED": 0.6146186068299382
} | C17H23N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[8*]', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['8', '9']]] |
Cc1c(-c2ccc(OCCN3CCCCC3)cc2)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -8.275311200000003,
"LogP": 4.3682200000000035,
"Molecular Weight": 362.473,
"QED": 0.7330489937978352
} | C23H26N2O2 | ['[14*]c1[nH]c2ccccc2c(=O)c1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[14*]c1[nH]c2ccccc2c(=O)c1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc(O)c1-2 | {
"ESOL (logS)": -5.841704000000001,
"LogP": 2.175500000000001,
"Molecular Weight": 365.3450000000001,
"QED": 0.42119535532290137
} | C19H15N3O5 | ['[8*]CCCN', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc(O)c1-2'] | [['[8*]CCCN', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc(O)c1-2', ['8', '9']]] |
Cc1nccn1-c1ccc(NC(=O)c2cc(-c3ccco3)[nH]n2)cc1 | {
"ESOL (logS)": -6.556931800000001,
"LogP": 3.416120000000001,
"Molecular Weight": 333.351,
"QED": 0.5987585543413724
} | C18H15N5O2 | ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']]] |
CN1CCc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1 | {
"ESOL (logS)": -11.309338200000003,
"LogP": 4.702800000000003,
"Molecular Weight": 523.6410000000003,
"QED": 0.3071604798935232
} | C30H33N7O2 | ['[14*]c1nc([14*])c2c(n1)CCN(C)C2', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCN(C)C2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nc([14*])... |
Cc1csc(C(=O)NCC2(O)CCOCC2)c1 | {
"ESOL (logS)": -4.083628399999999,
"LogP": 1.3278200000000002,
"Molecular Weight": 255.33899999999994,
"QED": 0.856333979509566
} | C12H17NO3S | ['[14*]c1cc(C)cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)cs1', ['6', '14']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']]] |
Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccc[nH]2)n1 | {
"ESOL (logS)": -5.8406405999999995,
"LogP": 1.3577199999999996,
"Molecular Weight": 286.335,
"QED": 0.8707802378259655
} | C15H18N4O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
CCOC(=O)c1c(NC(=O)COc2ccccc2OCC)sc2c1CC(C)(C)NC2(C)C | {
"ESOL (logS)": -10.856947200000004,
"LogP": 4.5004000000000035,
"Molecular Weight": 460.5960000000003,
"QED": 0.5643561305692562
} | C24H32N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CC(C)(C)NC2(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[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']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]... |
O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1)c1ccccc1O | {
"ESOL (logS)": -26.607990400000002,
"LogP": 8.746100000000004,
"Molecular Weight": 821.9270000000002,
"QED": 0.037583212272080196
} | C49H47N3O9 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1O'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['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*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*... |
O=C(CCc1nc2c(s1)CCCC2)c1cccs1 | {
"ESOL (logS)": -6.712273800000001,
"LogP": 3.898900000000003,
"Molecular Weight": 277.41399999999993,
"QED": 0.7933591748338522
} | C14H15NOS2 | ['[6*]C(=O)CC[8*]', '[14*]c1nc2c(s1)CCCC2', '[14*]c1cccs1'] | [['[6*]C(=O)CC[8*]', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)CC[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']]] |
COC(=O)c1sc(NC(=O)C2(C)CCCO2)nc1C1CC1 | {
"ESOL (logS)": -5.720586000000001,
"LogP": 2.3147,
"Molecular Weight": 310.37500000000006,
"QED": 0.863551050072292
} | C14H18N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)CCCO1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1(C)CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', '15']]] |
FC(F)(F)OCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -9.988738600000001,
"LogP": 1.6731999999999994,
"Molecular Weight": 520.4230000000003,
"QED": 0.30786141504020303
} | C20H26F6N2O7 | ['[3*]OC(F)(F)F', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[15*]C1CCNCC1', 'O=C(O)C(O)C(O)C(=O)O'] | [['[3*]OC(F)(F)F', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCNCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2ccc(N3CCSCC3)cc2)C1 | {
"ESOL (logS)": -6.093914200000002,
"LogP": 1.1046000000000018,
"Molecular Weight": 363.55100000000016,
"QED": 0.7344088176488
} | C19H31N4OS+ | ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCSCC1'] | [['[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*]N1CCSCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]'... |
Cc1ccc(OCC(=O)Nc2ccccc2O)c(-n2cnnc2)c1 | {
"ESOL (logS)": -6.4711646,
"LogP": 2.29882,
"Molecular Weight": 324.34000000000003,
"QED": 0.7029965372861657
} | C17H16N4O3 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1O', '[9*]n1cnnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[9*]n1cnnc1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]] |
CC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)C1 | {
"ESOL (logS)": -6.934484000000003,
"LogP": 5.764500000000005,
"Molecular Weight": 362.3950000000001,
"QED": 0.7366617613589753
} | C20H21F3N2O | ['[13*]C1CC(C(C)(C)C)=NN1c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(O)cc1'] | [['[8*]C(F)(F)F', '[13*]C1CC(C(C)(C)C)=NN1c1cccc([16*])c1', ['8', '16']], ['[13*]C1CC(C(C)(C)C)=NN1c1cccc([16*])c1', '[16*]c1ccc(O)cc1', ['13', '16']]] |
O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2ccncc2)CC1 | {
"ESOL (logS)": -9.061691200000004,
"LogP": 4.789500000000004,
"Molecular Weight": 446.50100000000026,
"QED": 0.4796900264739481
} | C26H24F2N4O | ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
C=C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)cc1C[C@H]3C | {
"ESOL (logS)": -5.032390600000004,
"LogP": 4.411400000000004,
"Molecular Weight": 312.45300000000003,
"QED": 0.7540459129676961
} | C21H28O2 | ['C=C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)Cc4cc(O)ccc4[C@H]3CC[C@@]21C'] | [] |
CCOC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(=O)OCC | {
"ESOL (logS)": -8.928735400000003,
"LogP": 4.476500000000003,
"Molecular Weight": 369.4420000000002,
"QED": 0.3004032717547517
} | C20H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=CN[5*])C([1*])=O', '[16*]c1ccc2sc3ccccc3c2c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(=CN[5*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=CN[5*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(=CN[5*])C([1*])=O', '[16*]c1ccc2sc3ccccc3c2c1', ['5', '16']]] |
Cc1nc2c(nc3ccc(C(F)(F)F)cn32)c(=O)[nH]1 | {
"ESOL (logS)": -2.3685801999999994,
"LogP": 1.8980199999999996,
"Molecular Weight": 268.1979999999999,
"QED": 0.6769157857272805
} | C11H7F3N4O | ['[16*]c1ccc2nc3c(=O)[nH]c(C)nc3n2c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc2nc3c(=O)[nH]c(C)nc3n2c1', ['8', '16']]] |
O=C1CC2C(CCN2C(=O)c2cccc(Cl)c2)N1 | {
"ESOL (logS)": -2.9323044000000005,
"LogP": 1.4430000000000003,
"Molecular Weight": 264.712,
"QED": 0.8345360587908572
} | C13H13ClN2O2 | ['[5*]N1CCC2NC(=O)CC21', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC2NC(=O)CC21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CN(C(=O)C1CC1)C(C#N)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.5613902,
"LogP": 2.882180000000001,
"Molecular Weight": 293.164,
"QED": 0.8597725470909834
} | C13H13BrN2O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC1', '[4*]C([8*])C#N', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C#N', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1nc(CSc2nnnn2Cc2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -7.295448600000002,
"LogP": 3.2653200000000018,
"Molecular Weight": 348.43500000000006,
"QED": 0.5156778176702583
} | C18H16N6S | ['[14*]c1nc(C)c2ccccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)c2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
FC(F)(F)C(F)(F)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 | {
"ESOL (logS)": -9.526154600000003,
"LogP": 6.033400000000004,
"Molecular Weight": 384.3730000000001,
"QED": 0.4295594858675291
} | C18H13F5N2S | ['[4*]CC(F)(F)C(F)(F)F', '[11*]S[11*]', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC(F)(F)C(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)N(c1ccccc1)S(=O)(=O)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -6.700734400000001,
"LogP": 2.266000000000001,
"Molecular Weight": 343.41200000000003,
"QED": 0.7097009347805838
} | C16H17N5O2S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1cnnn1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['9', '16']]] |
NC(=O)C1CCN(C(=O)CCCNC(=O)C2CC2)CC1 | {
"ESOL (logS)": -5.7049281999999994,
"LogP": 0.016699999999999493,
"Molecular Weight": 281.35600000000005,
"QED": 0.6720244759401848
} | C14H23N3O3 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(=O)O[C@H]1C[C@@]23C[C@@H](C(=O)C=C2[C@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]12)[C@@H](C)C3=O | {
"ESOL (logS)": -5.6588448000000025,
"LogP": 3.4166000000000025,
"Molecular Weight": 416.51400000000024,
"QED": 0.6413057925194972
} | C24H32O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@@]23C[C@@H](C(=O)C=C2[C@@]2(C)[C@H]1C(C)(C)CC[C@@H]2[15*])[C@@H](C)C3=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@@]23C[C@@H](C(=O)C=C2[C@@]2(C)[C@H]1C(C)(C)CC[C@@H]2[15*])[C@@H](C)C3=O', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1C[C@@]23C[C@@H](C(=O)C=C2[C@@]2(C)[C@H]1C(C)(C)CC[C@@H]2[15*])[C@@H](C)C3=O', ['3', '15']]] |
CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 | {
"ESOL (logS)": -6.666482000000001,
"LogP": 3.4083000000000006,
"Molecular Weight": 351.81500000000005,
"QED": 0.7351152112206807
} | C15H14ClN3O3S | ['[1*]C(=O)CC', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC', '[5*]NC(=S)N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccsc1-c1nc(C)c(C)nc1N | {
"ESOL (logS)": -3.3186534000000005,
"LogP": 2.71256,
"Molecular Weight": 219.313,
"QED": 0.8019283739244505
} | C11H13N3S | ['[14*]c1sccc1C', '[14*]c1nc(C)c(C)nc1N'] | [['[14*]c1sccc1C', '[14*]c1nc(C)c(C)nc1N', ['14', '14']]] |
CCOc1ncnc(NC[C@H]2CCCC[C@H]2CO)c1N | {
"ESOL (logS)": -6.475209399999999,
"LogP": 1.6680999999999997,
"Molecular Weight": 280.37199999999996,
"QED": 0.7336492817830491
} | C14H24N4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[4*]C[8*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['8', '15']], ['[8*]CO', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['8', '15']]] |
COc1cc2c(cc1C(C)NC(=O)c1ccccc1)C=CC(C)(C)O2 | {
"ESOL (logS)": -7.381349800000002,
"LogP": 4.370400000000003,
"Molecular Weight": 337.4190000000001,
"QED": 0.9009987987588425
} | C21H23NO3 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cc2c(cc1[16*])OC(C)(C)C=C2', ['8', '16']]] |
CCNC(=O)c1cn(CCCOCC)c2cccc(N)c2c1=O | {
"ESOL (logS)": -7.6346118,
"LogP": 1.76,
"Molecular Weight": 317.38900000000007,
"QED": 0.6016373900406395
} | C17H23N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[4*]CCC[8*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]] |
O=C(NC1CCC1)c1ccccc1NCC1=NCCN1 | {
"ESOL (logS)": -5.6375573999999995,
"LogP": 1.3824999999999996,
"Molecular Weight": 272.352,
"QED": 0.758510297191262
} | C15H20N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC1=NCCN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC1=NCCN1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCNc1ccc(Cl)cc1NC(=O)CN(C)C(=O)OC | {
"ESOL (logS)": -6.5198546,
"LogP": 2.4085,
"Molecular Weight": 299.75800000000004,
"QED": 0.8757033180799022
} | C13H18ClN3O3 | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '... |
O=C(CC1CCCC1)N(Cc1ccco1)CC(F)(F)F | {
"ESOL (logS)": -7.564645400000002,
"LogP": 3.7508000000000026,
"Molecular Weight": 289.29699999999997,
"QED": 0.8268055507474614
} | C14H18F3NO2 | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cn1cc(NC(=O)N2CCC(Cc3cccc(F)c3)CC2)cn1 | {
"ESOL (logS)": -5.676410000000001,
"LogP": 3.0458000000000016,
"Molecular Weight": 316.38000000000005,
"QED": 0.9459884424513135
} | C17H21FN4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 | {
"ESOL (logS)": -7.2239037999999995,
"LogP": 1.8725,
"Molecular Weight": 348.42400000000004,
"QED": 0.8631754234605474
} | C17H20N2O4S | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)[C@]1(O)[C@@H](O)C[C@]2(C)CC=C(CO)CC[C@H]21 | {
"ESOL (logS)": -3.6749099999999997,
"LogP": 1.8632,
"Molecular Weight": 254.36999999999992,
"QED": 0.6592244061736091
} | C15H26O3 | ['[8*]C(C)C', '[15*][C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O'] | [['[8*]C(C)C', '[15*][C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O', ['8', '15']]] |
CN(C)c1nc2sc(C(=O)N3CC4CCC3C4)cc2s1 | {
"ESOL (logS)": -4.8165818,
"LogP": 3.048300000000001,
"Molecular Weight": 307.44399999999996,
"QED": 0.8554085727802492
} | C14H17N3OS2 | ['[5*]N(C)C', '[14*]c1cc2sc([14*])nc2s1', '[1*]C([6*])=O', '[5*]N1CC2CCC1C2'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC1C2', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc2sc([14*])nc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2sc([14*])nc2s1', ['6', '14']]] |
O=C1CC(NC(=O)c2cnn(-c3ccccc3)n2)CN1 | {
"ESOL (logS)": -3.207863999999999,
"LogP": -0.11440000000000067,
"Molecular Weight": 271.28,
"QED": 0.8145864556686253
} | C13H13N5O2 | ['[15*]C1CNC(=O)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CNC(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(C#N)c(N2CCC3(CCCN(CC4CCC4)C3=O)C2)n1 | {
"ESOL (logS)": -5.709262000000001,
"LogP": 2.880700000000001,
"Molecular Weight": 338.4550000000001,
"QED": 0.8501263187857863
} | C20H26N4O | ['[14*]c1nc(C)ccc1C#N', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CCC1'] | [['[5*]N1CCC2(CCCN([10*])C2=O)C1', '[14*]c1nc(C)ccc1C#N', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
COc1ccc(C(C#N)(CCCNCc2cc3ccccc3c3ccccc23)C(C)C)cc1OC.Cl | {
"ESOL (logS)": -14.703342600000006,
"LogP": 7.4193800000000065,
"Molecular Weight": 503.0860000000002,
"QED": 0.1809198109479638
} | C31H35ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CCCC([8*])(C#N)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2c2ccccc12', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC([8*])(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([8*])(C#N)C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2c2ccccc... |
CN[C@@H]1CCN(c2cc(N(C)C(C)C)nc(N)n2)C1 | {
"ESOL (logS)": -4.3530824,
"LogP": 0.7014999999999999,
"Molecular Weight": 264.377,
"QED": 0.8340967541805046
} | C13H24N6 | ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1cc([14*])nc(N)n1', '[5*]N([5*])C', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
CCC(CC)N1Sc2ccccc2[S+]1[O-] | {
"ESOL (logS)": -5.387477200000001,
"LogP": 3.2205000000000013,
"Molecular Weight": 241.38100000000003,
"QED": 0.6001669724686607
} | C11H15NOS2 | ['[4*]C(CC)CC', '[5*]N1Sc2ccccc2[S+]1[O-]'] | [['[4*]C(CC)CC', '[5*]N1Sc2ccccc2[S+]1[O-]', ['4', '5']]] |
COc1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1 | {
"ESOL (logS)": -5.3320954,
"LogP": 2.722500000000001,
"Molecular Weight": 304.342,
"QED": 0.6344730016831314
} | C17H20O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']]] |
CCCCC12CC1(C(=O)CC1CC1)C(=O)Nc1ccc(Cl)cc12 | {
"ESOL (logS)": -8.9614486,
"LogP": 4.479400000000004,
"Molecular Weight": 331.843,
"QED": 0.7810944559688104
} | C19H22ClNO2 | ['[8*]CCCC', '[15*]C12CC1([15*])c1cc(Cl)ccc1NC2=O', '[6*]C(=O)C[8*]', '[15*]C1CC1'] | [['[6*]C(=O)C[8*]', '[15*]C12CC1([15*])c1cc(Cl)ccc1NC2=O', ['6', '15']], ['[8*]CCCC', '[15*]C12CC1([15*])c1cc(Cl)ccc1NC2=O', ['8', '15']], ['[6*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21)N1CCCCCC1 | {
"ESOL (logS)": -8.977756800000005,
"LogP": 4.671200000000004,
"Molecular Weight": 444.9840000000003,
"QED": 0.5740665558471715
} | C23H25ClN2O3S | ['[1*]C(=O)C[8*]', '[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', ['8', '9']], ['[8*]CS(=O)(=O)c1cn([9*])c2ccccc12', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1ccc(O)cc1 | {
"ESOL (logS)": -3.3527767999999996,
"LogP": 1.5716999999999994,
"Molecular Weight": 285.259,
"QED": 0.3263036373124387
} | C14H11N3O4 | ['O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1ccc(O)cc1'] | [] |
Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1 | {
"ESOL (logS)": -11.754226600000003,
"LogP": 4.657760000000003,
"Molecular Weight": 480.6190000000002,
"QED": 0.2728343824287014
} | C23H24N6O2S2 | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccco1'... |
O=C1C(=O)N(Cc2cccc(F)c2)c2ccccc21 | {
"ESOL (logS)": -4.3803136,
"LogP": 2.5552,
"Molecular Weight": 255.248,
"QED": 0.7732659877060449
} | C15H10FNO2 | ['[8*]CN1C(=O)C(=O)c2ccccc21', '[16*]c1cccc(F)c1'] | [['[8*]CN1C(=O)C(=O)c2ccccc21', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(C)(C)C(=O)Nc1nnc(-c2ccco2)s1 | {
"ESOL (logS)": -4.235229200000001,
"LogP": 2.7827,
"Molecular Weight": 251.311,
"QED": 0.8906942471867563
} | C11H13N3O2S | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccco1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1ccco1', ['14', '14']]] |
Cn1cccc1S(=O)(=O)Cc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -5.409427,
"LogP": 1.9071999999999998,
"Molecular Weight": 280.305,
"QED": 0.6323697114914075
} | C12H12N2O4S | ['[8*]CS(=O)(=O)c1cccn1C', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[8*]CS(=O)(=O)c1cccn1C', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
Cn1ccnc1Sc1cc(C(=O)Nc2c(F)cccc2F)c(N)cc1F | {
"ESOL (logS)": -7.092502800000001,
"LogP": 3.823100000000001,
"Molecular Weight": 378.3790000000001,
"QED": 0.6771749446511962
} | C17H13F3N4OS | ['[14*]c1nccn1C', '[11*]S[11*]', '[16*]c1cc([16*])c(F)cc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1N', ['6', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c(F)cc1N', ['11', '16']]] |
CCC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 | {
"ESOL (logS)": -11.622733600000005,
"LogP": 6.200720000000006,
"Molecular Weight": 509.4000000000002,
"QED": 0.3099832356492505
} | C26H25BrN2O4 | ['[8*]C(C)(O)CC', '[14*]c1nc2cc(Br)cc([16*])c2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(O)CC', '[14*]c1nc2cc(Br)cc([16*])c2o1', ['8', '16']], ['[14*]c1nc2cc(Br)cc([16*])c2o1', '[16*]c1ccc([16*])cc1', ['14', '... |
O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 | {
"ESOL (logS)": -11.222584200000005,
"LogP": 3.9848000000000026,
"Molecular Weight": 550.6710000000005,
"QED": 0.38299142723756535
} | C32H39FN2O5 | ['[1*]C(=O)C[8*]', '[15*][C@@H]1CC/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*][C@@H](C[8*])CO', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1CC/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1CC/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16... |
Cc1cccnc1C(NC(=O)NC(CO)c1ccccc1)C(C)C | {
"ESOL (logS)": -7.879603200000002,
"LogP": 3.1199200000000022,
"Molecular Weight": 327.42800000000005,
"QED": 0.7629577934095294
} | C19H25N3O2 | ['[14*]c1ncccc1C', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1ncccc1C', ['8', '14']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1 | {
"ESOL (logS)": -11.105449800000002,
"LogP": 4.403100000000003,
"Molecular Weight": 510.56400000000025,
"QED": 0.41484515181278814
} | C27H29F3N6O | ['[6*]C(N)=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1[16*]', '[8*]CC[8*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[15*]C1CCNCC1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(N)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]CC[8*]', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1',... |
CCN(CC)C(=O)Oc1cccc(Br)c1 | {
"ESOL (logS)": -5.687791400000002,
"LogP": 3.2897000000000025,
"Molecular Weight": 272.142,
"QED": 0.8445502786329475
} | C11H14BrNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
CCN(CC)C(=O)C1CCCN1C(=O)CCc1ccc(OC)cc1 | {
"ESOL (logS)": -8.4500888,
"LogP": 2.4872000000000005,
"Molecular Weight": 332.444,
"QED": 0.7706740117072657
} | C19H28N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1c... |
Cc1ncsc1C(=O)N[C@@H]1CCCOc2c1ccc1ccccc21 | {
"ESOL (logS)": -5.764783000000001,
"LogP": 4.248420000000003,
"Molecular Weight": 338.432,
"QED": 0.7598716927860517
} | C19H18N2O2S | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[C@@H]1CCCOc2c1ccc1ccccc21'] | [['[1*]C([6*])=O', '[5*]N[C@@H]1CCCOc2c1ccc1ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']]] |
Cc1cccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 | {
"ESOL (logS)": -7.845311200000003,
"LogP": 3.5904200000000017,
"Molecular Weight": 393.44300000000027,
"QED": 0.7601826343669098
} | C22H23N3O4 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -0.24653560000000008,
"LogP": -2.5673,
"Molecular Weight": 194.18300000000002,
"QED": 0.3855013631600322
} | C7H14O6 | ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1O', ['8', '13']]] |
CCC(OC1CCCCC1)C(=O)NCc1noc(-c2ccsc2)n1 | {
"ESOL (logS)": -8.9562132,
"LogP": 3.542200000000002,
"Molecular Weight": 349.456,
"QED": 0.8270751509302441
} | C17H23N3O3S | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
CCN1CCC2(CN(Cc3nccs3)CC2c2ccccc2)C1=O | {
"ESOL (logS)": -6.531269000000001,
"LogP": 2.9811000000000014,
"Molecular Weight": 341.4800000000001,
"QED": 0.8577291258695469
} | C19H23N3OS | ['[8*]CC', '[5*]N1CC([15*])C2(CCN([10*])C2=O)C1', '[4*]C[8*]', '[14*]c1nccs1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C2(CCN([10*])C2=O)C1', ['4', '5']], ['[8*]CC', '[5*]N1CC([15*])C2(CCN([10*])C2=O)C1', ['8', '10']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[5*]N1CC([15*])C2(CCN([10*])C2=O)C1', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc2nc(/C=C/c3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC | {
"ESOL (logS)": -11.354827000000004,
"LogP": 4.090700000000003,
"Molecular Weight": 452.5300000000004,
"QED": 0.490591027533254
} | C25H29FN4O3 | ['[3*]OC', '[7*]=Cc1nc([14*])c2cc([16*])c([16*])cc2n1', '[7*]=Cc1ccc(F)cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[7*]=Cc1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[7*]=Cc1nc([14*])... |
Cc1nccn1Cc1cccc(CNC(=O)NCc2ccco2)c1 | {
"ESOL (logS)": -7.679479400000001,
"LogP": 2.8322200000000013,
"Molecular Weight": 324.38400000000007,
"QED": 0.7321797904353753
} | C18H20N4O2 | ['[9*]n1ccnc1C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]'... |
CN(C)CCCOc1ccc2c(c1)-c1c(c3ccccc3c(=O)n1CCN(C)C)C2=O | {
"ESOL (logS)": -9.921205000000002,
"LogP": 3.1050000000000013,
"Molecular Weight": 419.52500000000026,
"QED": 0.41095953839050015
} | C25H29N3O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccc([16*])cc1-2', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccc([16*])cc1-2', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccc([16*])cc1-2', ['8', '9']]] |
CCOC(=O)c1nc2ccccc2c(=O)n1CCOC | {
"ESOL (logS)": -5.6253584000000005,
"LogP": 1.2196,
"Molecular Weight": 276.29200000000003,
"QED": 0.7678556434348905
} | C14H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc2c1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc2c1=O', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']]] |
Cc1ccc(OCCC(C#N)c2c(C)noc2C)cc1 | {
"ESOL (logS)": -7.268026600000001,
"LogP": 3.676140000000002,
"Molecular Weight": 270.332,
"QED": 0.8312150438042814
} | C16H18N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CCC([8*])C#N', '[16*]c1c(C)noc1C'] | [['[3*]O[3*]', '[4*]CCC([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCC([8*])C#N', '[16*]c1c(C)noc1C', ['8', '16']]] |
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