smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccccc1)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -12.782927200000007,
"LogP": 7.380900000000007,
"Molecular Weight": 544.6710000000003,
"QED": 0.20053926034604944
} | C36H34NO4+ | ['[3*]OC', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['8', '16']], ['[8*]C[8*]', '[16... |
O=C(NCCc1cccs1)NCc1ccncc1 | {
"ESOL (logS)": -6.20692,
"LogP": 2.1850000000000005,
"Molecular Weight": 261.34999999999997,
"QED": 0.8665000321260835
} | C13H15N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCN(CC)C(=O)CN(C)c1c(F)cc(C#N)cc1F | {
"ESOL (logS)": -6.4349776,
"LogP": 2.1410799999999997,
"Molecular Weight": 281.306,
"QED": 0.8304616420778999
} | C14H17F2N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1c(F)cc(C#N)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1c(F)cc(C#N)cc1F', ['5', '16']]] |
CN(C)C(=O)c1ccc(-n2cc(CNC(=O)C3CC3)cn2)cc1 | {
"ESOL (logS)": -6.1549016000000005,
"LogP": 1.6002999999999998,
"Molecular Weight": 312.373,
"QED": 0.911677100828903
} | C17H20N4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc([16*... |
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 | {
"ESOL (logS)": -12.879479400000005,
"LogP": 6.886600000000006,
"Molecular Weight": 663.6970000000001,
"QED": 0.17165486023899412
} | C35H36F3N5O5 | ['[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[8*][C@@H](C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[5*]N[5*]', '[1... |
Nc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccccc1 | {
"ESOL (logS)": -5.200786200000001,
"LogP": 3.712500000000002,
"Molecular Weight": 291.27599999999995,
"QED": 0.7313757513491395
} | C15H12F3N3 | ['[9*]n1c([14*])nc2cc(N)ccc21', '[8*]CC(F)(F)F', '[16*]c1ccccc1'] | [['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '14']], ['[9*]n1c([14*])nc2cc(N)ccc21', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N | {
"ESOL (logS)": -3.7372468000000003,
"LogP": 1.693,
"Molecular Weight": 292.36400000000003,
"QED": 0.9039601764103483
} | C13H16N4O2S | ['[14*]c1ncc(S(=O)(=O)C(C)(C)C)c(N)n1', '[14*]c1ccccn1'] | [['[14*]c1ncc(S(=O)(=O)C(C)(C)C)c(N)n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4C4CN(C(C)C)CCN4C)cc2OCC3)n(C(C)C)n1 | {
"ESOL (logS)": -8.802360200000003,
"LogP": 4.187720000000003,
"Molecular Weight": 529.6930000000003,
"QED": 0.38347747619116196
} | C29H39N9O | ['[9*]n1nc(C)nc1[14*]', '[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC2', '[14*]c1c([16*])cnn1C', '[5*]N1CCN(C)C([13*])C1', '[4*]C(C)C', '[8*]C(C)C'] | [['[4*]C(C)C', '[5*]N1CCN(C)C([13*])C1', ['4', '5']], ['[8*]C(C)C', '[9*]n1nc(C)nc1[14*]', ['8', '9']], ['[5*]N1CCN(C)C([13*])C1', '[14*]c1c([16*])cnn1C', ['13', '14']], ['[9*]n1nc(C)nc1[14*]', '[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC2', ['14', '14']], ['[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC2', '[14*]c1c([16*])cnn1C', ['16', '... |
CCN(CCO)c1ccc(Nc2cc(-c3ccc(-c4ccccc4)cc3)ncn2)cc1 | {
"ESOL (logS)": -11.228094200000005,
"LogP": 5.372800000000005,
"Molecular Weight": 410.521,
"QED": 0.4087255069120282
} | C26H26N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*... |
COc1ccc(C)cc1NC(=O)c1cc(C)nc2c1cnn2C(C)C | {
"ESOL (logS)": -6.9528104000000015,
"LogP": 3.889940000000003,
"Molecular Weight": 338.411,
"QED": 0.7833870029844446
} | C19H22N4O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']]] |
COCCCNC(=O)c1c(C)nn2c(C)cc(C)nc12 | {
"ESOL (logS)": -5.7524498,
"LogP": 1.4208599999999996,
"Molecular Weight": 276.34000000000003,
"QED": 0.8386123558785571
} | C14H20N4O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)nn2c(C)cc(C)nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2c(C)cc(C)nc12', ['6', '16']]] |
COc1ccc(-n2cc(Br)cn2)cc1 | {
"ESOL (logS)": -4.356555800000001,
"LogP": 2.6434000000000006,
"Molecular Weight": 253.099,
"QED": 0.8221374194194234
} | C10H9BrN2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc(Br)cn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc(Br)cn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(c5ccccn5)CC4)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | {
"ESOL (logS)": -10.022979200000004,
"LogP": 5.246800000000005,
"Molecular Weight": 629.5960000000001,
"QED": 0.261853586185547
} | C31H41BrN4O5 | ['[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@]1(C)Br', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@]1(C)Br', ['5', '13']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Clc1cccc(Cl)c1CSc1nnc(-c2sccc2-n2cccc2)o1 | {
"ESOL (logS)": -9.574054000000002,
"LogP": 6.187900000000003,
"Molecular Weight": 408.3350000000001,
"QED": 0.3696163632950697
} | C17H11Cl2N3OS2 | ['[16*]c1c(Cl)cccc1Cl', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1sccc1[16*]', '[9*]n1cccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[9*]n1cccc1', '[14*]c1sccc1[16*]', ['9', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1sccc1[16*]', ['14', '14']]] |
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1 | {
"ESOL (logS)": -7.190105600000001,
"LogP": 3.4281000000000015,
"Molecular Weight": 272.323,
"QED": 0.9056933111412899
} | C16H17FN2O | ['[1*]C(=O)[C@@H](C)CC[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)[C@@H](C)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)[C@@H](C)CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(O)COc1ccc(Cl)cc1C1c2sc(C3CC3)nc2CCN1C(=O)OCc1ccccc1 | {
"ESOL (logS)": -11.067333600000005,
"LogP": 5.421600000000004,
"Molecular Weight": 498.98800000000034,
"QED": 0.4674706155645439
} | C25H23ClN2O5S | ['[4*]CC(=O)O', '[3*]O[3*]', '[5*]N1CCc2nc([14*])sc2C1c1cc(Cl)ccc1[16*]', '[15*]C1CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])sc2C1c1cc(Cl)ccc1[16*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2nc([14*])sc2C1c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']],... |
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2)CO1 | {
"ESOL (logS)": -3.3688356000000006,
"LogP": 2.3684000000000003,
"Molecular Weight": 262.37800000000004,
"QED": 0.8449489783086788
} | C14H18N2OS | ['[15*][C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2', '[16*]c1ccccc1'] | [['[15*][C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2', '[16*]c1ccccc1', ['13', '16']]] |
Cl.NC1CCC2(CC1)C1CC3CC(C1)CC2C3 | {
"ESOL (logS)": -3.657924600000002,
"LogP": 3.7520000000000033,
"Molecular Weight": 255.83299999999994,
"QED": 0.7010359189636757
} | C15H26ClN | ['Cl', 'NC1CCC2(CC1)C1CC3CC(C1)CC2C3'] | [] |
O=C(CCn1ccnn1)NCc1ccccc1Oc1ccccc1 | {
"ESOL (logS)": -8.3721286,
"LogP": 2.7769000000000004,
"Molecular Weight": 322.36800000000005,
"QED": 0.7260348944415473
} | C18H18N4O2 | ['[1*]C(=O)CC[8*]', '[9*]n1ccnn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccnn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(CSc3ccccc3)nn2)cc1 | {
"ESOL (logS)": -12.367572400000004,
"LogP": 4.040600000000003,
"Molecular Weight": 501.6120000000002,
"QED": 0.33007018420544604
} | C27H27N5O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]CS[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ... |
N#Cc1ccc(N2CCCC3(CCC(=O)N3CC3CC3)CC2)nc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.491680400000002,
"LogP": 3.3480800000000013,
"Molecular Weight": 438.4500000000001,
"QED": 0.7774328905132231
} | C21H25F3N4O3 | ['[14*]c1ccc(C#N)cn1', '[5*]N1CCCC2(CCC(=O)N2[10*])CC1', '[8*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCCC2(CCC(=O)N2[10*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])CC1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1OC | {
"ESOL (logS)": -10.202976200000002,
"LogP": 3.087100000000002,
"Molecular Weight": 347.43600000000004,
"QED": 0.7081329710063001
} | C18H21NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1 | {
"ESOL (logS)": -7.502787000000002,
"LogP": 4.141400000000003,
"Molecular Weight": 380.27500000000015,
"QED": 0.8675183079339909
} | C18H19Cl2N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccncc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cc1cc(C)c(NC(=O)CSc2nc3cc(Cl)c[nH]c-3n2)c(C)c1 | {
"ESOL (logS)": -7.299338800000002,
"LogP": 4.218960000000003,
"Molecular Weight": 360.87000000000006,
"QED": 0.6832366471534052
} | C17H17ClN4OS | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)c[nH]c-2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)c[nH]c-2n1', ['11', '14']]] |
COc1ccc(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)cc1 | {
"ESOL (logS)": -7.439127000000002,
"LogP": 3.5821000000000014,
"Molecular Weight": 339.4200000000001,
"QED": 0.7446563691044897
} | C18H17N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)(C)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -5.5916964,
"LogP": 2.0382000000000002,
"Molecular Weight": 296.392,
"QED": 0.8924795445723487
} | C14H20N2O3S | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2'] | [['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2', ['5', '12']]] |
CCCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN2C1=O | {
"ESOL (logS)": -14.0563094,
"LogP": 3.5873200000000045,
"Molecular Weight": 753.9189999999998,
"QED": 0.2870789526953339
} | C38H51N5O9S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[15*][C@@H]1C[C@H]2C(=O)N[C@]3([15*])C[C@H]3/C=C\\CCCCC[C@H]([15*])C(=O)N2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[3*]O[3*]', '[14*]c1cc([16*])c2ccc([16*])c(C)c2n1', '[3*]O[3*]', '[4*]CC', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c2ccc([16*])c(C)c2n1', ['3', '14']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(=O)N[C@]3([15*])C[C@H]3/C=C\\CCCCC[C@H]([15*])C(=O)N2C1', ['3', '15']], ['[3*]O[3*]', '[14*... |
CC(=O)c1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.130422400000002,
"LogP": 3.3477000000000015,
"Molecular Weight": 443.4470000000001,
"QED": 0.7009313917898832
} | C19H20F3N3O4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCC([15*])CC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O | {
"ESOL (logS)": -30.90263919999998,
"LogP": -4.105400000000023,
"Molecular Weight": 1232.4259999999992,
"QED": 0.027986793360587087
} | C55H85N13O17S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['... |
O=C(c1c(F)cccc1F)N1CCC(Nc2cccnc2)CC1 | {
"ESOL (logS)": -5.7016968000000015,
"LogP": 3.076500000000002,
"Molecular Weight": 317.33900000000006,
"QED": 0.9460748551851339
} | C17H17F2N3O | ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
C=CC(=O)OCCCCCCOC(=O)C=C | {
"ESOL (logS)": -8.9021624,
"LogP": 2.0052,
"Molecular Weight": 226.27199999999996,
"QED": 0.342622834939384
} | C12H18O4 | ['[1*]C(=O)C=C', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[1*]C(=O)C=C'] | [['[1*]C(=O)C=C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']]] |
Clc1ccc(CNC2=NCCO2)c(Cl)c1 | {
"ESOL (logS)": -4.1312718,
"LogP": 2.4692,
"Molecular Weight": 245.10899999999995,
"QED": 0.8677801579544251
} | C10H10Cl2N2O | ['[16*]c1ccc(Cl)cc1Cl', '[4*]C[8*]', '[5*]NC1=NCCO1'] | [['[4*]C[8*]', '[5*]NC1=NCCO1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCC3CCCC3)cc2)nc1C | {
"ESOL (logS)": -7.373260300000002,
"LogP": 4.257390000000004,
"Molecular Weight": 379.5330000000002,
"QED": 0.32099698886754485
} | C21H25N5S | ['[14*]c1nc(C)c(/C(C)=N/NC(=N)N)s1', '[8*]CC#Cc1ccc([16*])cc1', '[15*]C1CCCC1'] | [['[8*]CC#Cc1ccc([16*])cc1', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1nc(C)c(/C(C)=N/NC(=N)N)s1', '[8*]CC#Cc1ccc([16*])cc1', ['14', '16']]] |
CC(=O)/N=c1/sc(C)cn1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -4.331219600000001,
"LogP": 3.313220000000002,
"Molecular Weight": 300.305,
"QED": 0.7953225665245491
} | C13H11F3N2OS | ['[9*]n1cc(C)s/c1=N/C(C)=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cc(C)s/c1=N/C(C)=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1)c1cccnc1 | {
"ESOL (logS)": -8.582782200000004,
"LogP": 5.6833000000000045,
"Molecular Weight": 408.43600000000004,
"QED": 0.40169304276962325
} | C25H17FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(Nc1nnc(-c2cccs2)o1)c1ccc(F)cc1F | {
"ESOL (logS)": -5.6661602,
"LogP": 3.3286000000000007,
"Molecular Weight": 307.28100000000006,
"QED": 0.8056269796443517
} | C13H7F2N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12 | {
"ESOL (logS)": -4.487916800000001,
"LogP": 3.1511200000000006,
"Molecular Weight": 265.276,
"QED": 0.581656581518148
} | C14H11N5O | ['[16*]c1ccc2c(C)noc2c1', '[5*]N[5*]', '[14*]c1n[nH]c2cccnc12'] | [['[5*]N[5*]', '[14*]c1n[nH]c2cccnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(C)noc2c1', ['5', '16']]] |
O=C(N1CCCC1)N1CCCC[C@@H]1[C@@H]1CCC[C@@H]1O | {
"ESOL (logS)": -3.430738,
"LogP": 2.2177000000000002,
"Molecular Weight": 266.38499999999993,
"QED": 0.7905987555910995
} | C15H26N2O2 | ['[1*]C([1*])=O', '[5*]N1CCCC1', '[5*]N1CCCC[C@@H]1[13*]', '[15*][C@@H]1CCC[C@@H]1O'] | [['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[5*]N1CCCC[C@@H]1[13*]', '[15*][C@@H]1CCC[C@@H]1O', ['13', '15']]] |
Cc1ccc2cc(CN(C)C(=O)c3ccccc3C)c(=O)[nH]c2c1 | {
"ESOL (logS)": -6.001228600000001,
"LogP": 3.4171400000000016,
"Molecular Weight": 320.39200000000005,
"QED": 0.8037566832808962
} | C20H20N2O2 | ['[16*]c1cc2ccc(C)cc2[nH]c1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', ['8', '16']]] |
CCCSc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3 | {
"ESOL (logS)": -5.216775400000001,
"LogP": 2.781500000000001,
"Molecular Weight": 290.39200000000005,
"QED": 0.8134611284580692
} | C14H18N4OS | ['[4*]CCC', '[11*]S[11*]', '[14*]c1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3'] | [['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3', ['11', '14']]] |
C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2 | {
"ESOL (logS)": -5.0038552,
"LogP": 1.8915000000000002,
"Molecular Weight": 378.42100000000016,
"QED": 0.5710115534930721
} | C20H26O7 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2', ['3', '15']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C', ['7', '7']]] |
O=C1C=C(NCCCCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCCCCNCc1cc2ccccc2o1 | {
"ESOL (logS)": -21.503126400000006,
"LogP": 6.278000000000006,
"Molecular Weight": 596.7720000000004,
"QED": 0.06977819579001833
} | C36H44N4O4 | ['[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2o1', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c... |
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -5.243774400000001,
"LogP": -0.1758999999999984,
"Molecular Weight": 486.5470000000002,
"QED": 0.5817601314983003
} | C19H23FN4O6S2 | ['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[15*][C@H]1CCS(=O)(=O)C1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[15*][C@H]1CCS(=O)(=O)C1', ['10', '15']]] |
CCC(C)C(=O)N1C[C@@H](OS(=O)(=O)O)C[C@@H]1C(=O)O | {
"ESOL (logS)": -4.849720600000001,
"LogP": -0.09399999999999925,
"Molecular Weight": 295.31300000000005,
"QED": 0.679398720717453
} | C10H17NO7S | ['[1*]C(=O)C(C)CC', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[3*]OS(=O)(=O)O', '[6*]C(=O)O'] | [['[1*]C(=O)C(C)CC', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[3*]OS(=O)(=O)O', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['3', '15']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['6', '13']]] |
CCCc1c2nc(C(=O)[O-])cc(Sc3ccccc3)c2cc2c(=O)cc(C(=O)[O-])oc12.[Na+].[Na+] | {
"ESOL (logS)": -4.317747200000003,
"LogP": -3.8200999999999974,
"Molecular Weight": 479.4210000000003,
"QED": 0.20373777111633992
} | C23H15NNa2O6S | ['[8*]CCC', '[14*]c1cc([16*])c2cc3c(=O)cc([14*])oc3c([16*])c2n1', '[6*]C(=O)[O-]', '[11*]S[11*]', '[16*]c1ccccc1', '[6*]C(=O)[O-]', '[Na+]', '[Na+]'] | [['[6*]C(=O)[O-]', '[14*]c1cc([16*])c2cc3c(=O)cc([14*])oc3c([16*])c2n1', ['6', '14']], ['[6*]C(=O)[O-]', '[14*]c1cc([16*])c2cc3c(=O)cc([14*])oc3c([16*])c2n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c2cc3c(=O)cc([14*])oc3c([16*])c2n1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])c2cc3c(=O)cc([14*])oc3c([16*])c2n1... |
CNS(=O)(=O)c1cc(NC(=O)[C@@H](C)CCOC)ccc1C | {
"ESOL (logS)": -7.527282,
"LogP": 1.5142199999999995,
"Molecular Weight": 314.40700000000004,
"QED": 0.7988396350332759
} | C14H22N2O4S | ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)CC[4*]', '[3*]OC'] | [['[1*]C(=O)[C@@H](C)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H](C)CC[4*]', ['3', '4']], ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']]] |
FC(F)(F)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -5.846889400000002,
"LogP": 4.558100000000003,
"Molecular Weight": 288.27200000000005,
"QED": 0.6757130933886194
} | C16H11F3N2 | ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NC1CCCC1)c1cccnc1N1CCCC1 | {
"ESOL (logS)": -4.8871346,
"LogP": 2.3542000000000005,
"Molecular Weight": 259.353,
"QED": 0.9059967330001186
} | C15H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)c(-c2ccccc2)cc1O | {
"ESOL (logS)": -9.058167600000004,
"LogP": 7.002500000000004,
"Molecular Weight": 459.77300000000014,
"QED": 0.4141233585943103
} | C21H12ClF6NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1cc(Cl)c([16*])cc1O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])cc1O', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1cc(Cl)c([16*])cc1O', '... |
Cc1nc(CC(=O)Nc2ccnc(Oc3ccccc3)c2)cs1 | {
"ESOL (logS)": -7.568049200000003,
"LogP": 3.820020000000003,
"Molecular Weight": 325.39300000000003,
"QED": 0.7743267422132378
} | C17H15N3O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1 | {
"ESOL (logS)": -7.638674400000003,
"LogP": 4.429900000000004,
"Molecular Weight": 372.87700000000007,
"QED": 0.6792853733051013
} | C19H17ClN2O2S | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[14*]c1ncc(Cl)cc1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[14*]c1ncc(Cl)cc1[16*]', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[14*]c1ncc(Cl)cc1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['16', '16']]] |
N=C(N)N1CCC(C(NC(=O)c2cccnc2)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.778904300000004,
"LogP": 4.727370000000005,
"Molecular Weight": 607.5260000000004,
"QED": 0.16078876169852935
} | C27H29F3N5O6P | ['[15*]C1CCN(C(=N)N)CC1', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[15*]... |
CC1CCCN(C(=O)COC(=O)c2ccc(N)cc2)C1 | {
"ESOL (logS)": -4.5042662,
"LogP": 1.6841000000000002,
"Molecular Weight": 276.336,
"QED": 0.6731971983060999
} | C15H20N2O3 | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
Cn1cnnc1SCc1nc(-c2cccc(Cl)c2)no1 | {
"ESOL (logS)": -6.0169532,
"LogP": 2.8108000000000004,
"Molecular Weight": 307.766,
"QED": 0.6903109525186389
} | C12H10ClN5OS | ['[14*]c1nncn1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1ccc2[nH]c3ccc4ccncc4c3c2c1 | {
"ESOL (logS)": -4.3644440000000015,
"LogP": 3.877900000000002,
"Molecular Weight": 248.285,
"QED": 0.5548231779173751
} | C16H12N2O | ['[3*]OC', '[16*]c1ccc2[nH]c3ccc4ccncc4c3c2c1'] | [['[3*]OC', '[16*]c1ccc2[nH]c3ccc4ccncc4c3c2c1', ['3', '16']]] |
c1nc(Nc2nnn[nH]2)c2nc[nH]c2n1 | {
"ESOL (logS)": -1.6736958,
"LogP": -0.39040000000000025,
"Molecular Weight": 203.16900000000004,
"QED": 0.5180569670243144
} | C6H5N9 | ['[14*]c1ncnc2[nH]cnc12', '[5*]N[5*]', '[14*]c1nnn[nH]1'] | [['[5*]N[5*]', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnn[nH]1', ['5', '14']]] |
CCCCCC(=O)Nc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1 | {
"ESOL (logS)": -13.339169400000005,
"LogP": 5.875000000000005,
"Molecular Weight": 439.98700000000014,
"QED": 0.3451398436585553
} | C25H30ClN3O2 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[8*]CC'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC', '[14*]c... |
CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(Cl)cc2Cl)=NN1 | {
"ESOL (logS)": -14.852837400000004,
"LogP": 5.711400000000006,
"Molecular Weight": 515.2670000000003,
"QED": 0.27834611560008515
} | C18H26Cl2N2O7P2 | ['[4*]CC', '[3*]OP(=O)(O[3*])C1(P(=O)(O[3*])O[3*])CC(C([6*])=O)=NN1', '[4*]CC', '[4*]CC', '[4*]CC', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OP(=O)(O[3*])C1(P(=O)(O[3*])O[3*])CC(C([6*])=O)=NN1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C1(P(=O)(O[3*])O[3*])CC(C([6*])=O)=NN1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C1(P(=O)(O[3*])O[3*])CC(C([6*])=O)=NN1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C1(P(=O)(O[3*])O[3*])CC(C([6*])=O)=NN1', '[4*]CC', ... |
Cn1nnc(-c2ccc(OCC(=O)NCCc3ccncc3)cc2)n1 | {
"ESOL (logS)": -7.226074199999999,
"LogP": 1.0097999999999994,
"Molecular Weight": 338.371,
"QED": 0.6907524943849228
} | C17H18N6O2 | ['[14*]c1nnn(C)n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[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([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1nnn(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 | {
"ESOL (logS)": -5.314849200000001,
"LogP": 1.4148200000000002,
"Molecular Weight": 336.37300000000016,
"QED": 0.9048703114671706
} | C14H16N4O4S | ['[14*]c1nnc(C)o1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(C)o1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)OC)cc1 | {
"ESOL (logS)": -10.097100800000003,
"LogP": 3.7322000000000024,
"Molecular Weight": 405.4540000000002,
"QED": 0.5552571737770111
} | C23H23N3O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']... |
COc1ccc(-c2noc(Cn3cnnn3)n2)cc1OC | {
"ESOL (logS)": -5.2300734,
"LogP": 0.7885999999999999,
"Molecular Weight": 288.26700000000005,
"QED": 0.6787472093860091
} | C12H12N6O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cnnn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(-c2ccc(C(C)=O)cc2)c(=O)n13 | {
"ESOL (logS)": -12.972619000000007,
"LogP": 7.543500000000009,
"Molecular Weight": 741.9700000000003,
"QED": 0.1705707110032924
} | C44H59N3O7 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c(=O)n2n(c1=O)[C@]1([15*])CC[C@]3([15*])CC[C@]4(C)C(=C31)[C@@H]2C[C@@H]1[C@@]2(C)CC[C@H]([15*])C(C)(C)[C@@H]2CC[C@]14C', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=O)n2n(c1=O)[C@]1([15*])CC[C@]3([15*])CC[C@]4(C)C(=C31)[C@@H]2C[C@@H]1[C@@]2(C)CC[C@H]([15*])C(C)(C)[C@@H]2CC[C@]14C', ['3', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['... |
Cc1cnc(NC(=O)COC(=O)c2ccccc2N)s1 | {
"ESOL (logS)": -5.230667,
"LogP": 1.8292199999999998,
"Molecular Weight": 291.332,
"QED": 0.6617102398878542
} | C13H13N3O3S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1N'] | [['[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']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']]] |
COC(=O)c1cccc(NC(=O)N(C)Cc2nccn2C(F)F)c1 | {
"ESOL (logS)": -6.9606278,
"LogP": 2.728700000000001,
"Molecular Weight": 338.31399999999996,
"QED": 0.8506534937271191
} | C15H16F2N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['... |
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 | {
"ESOL (logS)": -8.6530234,
"LogP": 2.672200000000001,
"Molecular Weight": 346.377,
"QED": 0.8379499825333713
} | C19H20F2N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['... |
COCc1nc2cc(NCc3nc4ccccc4n3C)ccc2o1 | {
"ESOL (logS)": -7.2646716000000024,
"LogP": 3.4730000000000025,
"Molecular Weight": 322.36800000000005,
"QED": 0.609274846585655
} | C18H18N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
O=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -7.671161400000003,
"LogP": 4.417300000000003,
"Molecular Weight": 498.75200000000024,
"QED": 0.6288017844924856
} | C17H16BrClF3N3O2S | ['[12*]S(=O)(=O)c1ccc(Br)cc1Cl', '[5*]N1CCCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Br)cc1Cl', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCCN1C(N)=NC(N)=NC12CCN(C(=O)c1c(C)noc1C)CC2 | {
"ESOL (logS)": -3.9186288000000014,
"LogP": 0.578740000000002,
"Molecular Weight": 347.4230000000001,
"QED": 0.8232959145276851
} | C16H25N7O2 | ['[4*]CCC', '[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', ['1', '5']], ['[4*]CCC', '[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
CC(C)NC(=O)NC(c1ccc(F)cc1)c1nccn1C | {
"ESOL (logS)": -5.7545264000000005,
"LogP": 2.3562000000000003,
"Molecular Weight": 290.34200000000004,
"QED": 0.9078292004373888
} | C15H19FN4O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[14*]c1nccn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1I | {
"ESOL (logS)": -7.351067200000001,
"LogP": 3.901500000000002,
"Molecular Weight": 380.181,
"QED": 0.4973292829862424
} | C16H13IO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(I)c1', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(I)c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1O', ['6', '16']], ['[7*]=Cc1ccc([16*])c(I)c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1ccc(/N=c2\ssnc2Cl)nc1 | {
"ESOL (logS)": -3.521319400000001,
"LogP": 2.793820000000001,
"Molecular Weight": 243.74400000000003,
"QED": 0.7227425219069749
} | C8H6ClN3S2 | ['Cc1ccc(/N=c2\\ssnc2Cl)nc1'] | [] |
Cc1cc(C)n(-c2nnc(-n3cc(C)cc3C)nn2)c1 | {
"ESOL (logS)": -3.8990672,
"LogP": 2.08168,
"Molecular Weight": 268.324,
"QED": 0.7136183248829576
} | C14H16N6 | ['[9*]n1cc(C)cc1C', '[14*]c1nnc([14*])nn1', '[9*]n1cc(C)cc1C'] | [['[9*]n1cc(C)cc1C', '[14*]c1nnc([14*])nn1', ['9', '14']], ['[9*]n1cc(C)cc1C', '[14*]c1nnc([14*])nn1', ['9', '14']]] |
CSc1snnc1C(=O)Nc1ccc(O)cc1 | {
"ESOL (logS)": -4.586753999999999,
"LogP": 2.2178999999999993,
"Molecular Weight": 267.33500000000004,
"QED": 0.6585087494840651
} | C10H9N3O2S2 | ['[11*]SC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[11*]SC', '[14*]c1nnsc1[14*]', ['11', '14']]] |
CN(C)C(=O)CCC(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.004874600000001,
"LogP": 2.5002000000000004,
"Molecular Weight": 284.153,
"QED": 0.7965765681553676
} | C12H14BrNO2 | ['[5*]N(C)C', '[1*]C(=O)CCC([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
Cc1cc(OCC(=O)NCc2ccncc2)ccc1Br | {
"ESOL (logS)": -7.148309800000002,
"LogP": 2.8477200000000016,
"Molecular Weight": 335.201,
"QED": 0.9141603917867162
} | C15H15BrN2O2 | ['[16*]c1ccc(Br)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[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(Br)c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1 | {
"ESOL (logS)": -10.224319800000002,
"LogP": 4.181400000000003,
"Molecular Weight": 531.6190000000001,
"QED": 0.28452269062800895
} | C26H21N5O4S2 | ['[9*]n1nc([14*])c([16*])c1N', '[8*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1', '[14*]c1csc([14*])n1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1N', '[14*]c1csc([14*])n1', ['9', '14']], ['[9*]n1nc([14*])c([16*])c1N', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc(... |
O=C(NCCSc1cn[nH]n1)c1cccc2c1NCCC2 | {
"ESOL (logS)": -5.954511200000001,
"LogP": 1.6848999999999998,
"Molecular Weight": 303.39100000000013,
"QED": 0.5781441753666234
} | C14H17N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1cn[nH]n1', '[16*]c1cccc2c1NCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cccc2c1NCCC2', ['6', '16']], ['[11*]S[11*]', '[14*]c1cn[nH]n1', ['11', '14']]] |
O=C(O)c1ccc(CN(CCC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 | {
"ESOL (logS)": -12.551550800000005,
"LogP": 5.7587000000000055,
"Molecular Weight": 433.47900000000004,
"QED": 0.465993901077444
} | C26H24FNO4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c... |
COc1cc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)cc1F | {
"ESOL (logS)": -7.869554599999999,
"LogP": 2.0793999999999992,
"Molecular Weight": 463.47300000000007,
"QED": 0.431616993217826
} | C23H22FN7O3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOC[C@H]1[13*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1nccn1', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1[16*]', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCOC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nccn1', '[16*]c1cccc([16*])c1... |
Cc1ccc2c(Cn3ccnc3)ccc(O)c2n1 | {
"ESOL (logS)": -4.0445042,
"LogP": 2.4936200000000013,
"Molecular Weight": 239.27800000000005,
"QED": 0.7471108289115148
} | C14H13N3O | ['[16*]c1ccc(O)c2nc(C)ccc12', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)c2nc(C)ccc12', ['8', '16']]] |
COC(=O)c1cc(COC(=O)c2ccccc2Cl)oc1C | {
"ESOL (logS)": -6.5166080000000015,
"LogP": 3.3850200000000017,
"Molecular Weight": 308.7170000000001,
"QED": 0.8100055863598812
} | C15H13ClO5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
O=C(Cc1cccnc1)NC1CC(=O)N(Cc2cccc(F)c2)C1 | {
"ESOL (logS)": -6.364340800000001,
"LogP": 1.6804999999999997,
"Molecular Weight": 327.35900000000004,
"QED": 0.9087583065523417
} | C18H18FN3O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C)cc1C | {
"ESOL (logS)": -6.4999892000000035,
"LogP": 5.182760000000005,
"Molecular Weight": 319.4920000000001,
"QED": 0.7367182898058502
} | C23H29N | ['[4*]CC', '[5*]N1CC[C@H]2[C@H](c3ccc(C)cc3C)c3cc(C)ccc3[C@H]2C1'] | [['[4*]CC', '[5*]N1CC[C@H]2[C@H](c3ccc(C)cc3C)c3cc(C)ccc3[C@H]2C1', ['4', '5']]] |
CN(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C1(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCCC1 | {
"ESOL (logS)": -11.8091863,
"LogP": 2.17917,
"Molecular Weight": 534.5660000000001,
"QED": 0.12477623434357522
} | C24H27FN4O7S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1F', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H](CC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c... |
CC(C)(C)OC(=O)NCc1nnc(-c2cccs2)o1 | {
"ESOL (logS)": -5.1206534,
"LogP": 2.822800000000001,
"Molecular Weight": 281.337,
"QED": 0.9356370387123327
} | C12H15N3O3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
CCn1cc(CC(=O)NCc2ccc(F)cc2)c2cccnc21 | {
"ESOL (logS)": -7.130578000000002,
"LogP": 3.0542000000000016,
"Molecular Weight": 311.36,
"QED": 0.7870086532685844
} | C18H18FN3O | ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2cccnc21', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(NS(=O)(=O)N1CCOCC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.757671,
"LogP": 1.6767000000000003,
"Molecular Weight": 349.24999999999994,
"QED": 0.899858218509205
} | C12H17BrN2O3S | ['[4*]C([8*])C', '[5*]NS(=O)(=O)N1CCOCC1', '[16*]c1ccc(Br)cc1'] | [['[4*]C([8*])C', '[5*]NS(=O)(=O)N1CCOCC1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C)N1CCN(C(=O)C2CCCN(C(=O)C3CC3)C2)CC1 | {
"ESOL (logS)": -4.5163036000000005,
"LogP": 1.1876000000000002,
"Molecular Weight": 307.4380000000001,
"QED": 0.7864936535872826
} | C17H29N3O2 | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
C[C@@H]1CC[C@H]2[C@]3(CC(c4ccc(Cl)cc4)=NO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | {
"ESOL (logS)": -5.312733600000004,
"LogP": 3.9756000000000027,
"Molecular Weight": 433.8880000000003,
"QED": 0.49233687156622613
} | C22H24ClNO6 | ['C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4OC(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1'] | [] |
COC(=O)c1ccc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc1 | {
"ESOL (logS)": -7.753273600000001,
"LogP": 4.799980000000002,
"Molecular Weight": 364.401,
"QED": 0.4926939731799523
} | C20H13FN2O2S | ['[3*]OC', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1nc([14*])cs1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1nc([14*])cs1', ['7', '7']], ['[7*]=C(C#N)c1nc([14*])cs1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cc(OC)cc(C2CCN(Cc3nc(C)cs3)C2)c1 | {
"ESOL (logS)": -7.363019000000001,
"LogP": 3.4582200000000025,
"Molecular Weight": 318.442,
"QED": 0.8454536878900268
} | C17H22N2O2S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[5*]N1CCC([15*])C1', '[16*]c1cc([16*])cc([16*])c1', ['15', '16']]] |
Cc1c(C(=O)NC(C)c2ccc(F)c(F)c2)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.699863400000001,
"LogP": 3.344920000000001,
"Molecular Weight": 342.34900000000005,
"QED": 0.7909612234257
} | C18H16F2N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CN(C)C(=O)c1ccc(F)c(NC(=O)NCCc2cc(F)ccc2F)c1 | {
"ESOL (logS)": -7.538238000000001,
"LogP": 3.169900000000001,
"Molecular Weight": 365.35499999999996,
"QED": 0.855038404657456
} | C18H18F3N3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(F)ccc1... |
S=C1Nc2sc3c(c2CN1CCCn1ccnc1)CCC3 | {
"ESOL (logS)": -6.357200200000001,
"LogP": 3.0360000000000014,
"Molecular Weight": 318.47100000000006,
"QED": 0.8785909479559828
} | C15H18N4S2 | ['[5*]N1Cc2c(sc3c2CCC3)NC1=S', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[4*]CCC[8*]', '[5*]N1Cc2c(sc3c2CCC3)NC1=S', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
Cc1ccc(OCCNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.5342318,
"LogP": 2.963520000000001,
"Molecular Weight": 360.841,
"QED": 0.7110787252234878
} | C19H21ClN2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1 | {
"ESOL (logS)": -10.651498200000002,
"LogP": 4.201300000000003,
"Molecular Weight": 425.91600000000005,
"QED": 0.5487178963074534
} | C23H24ClN3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[16... |
O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.0147402,
"LogP": 2.6217000000000006,
"Molecular Weight": 354.3660000000001,
"QED": 0.27840141992533807
} | C18H18N4O4 | ['[6*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[4*]CCCO', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']]] |
COc1ccc(C(=O)NC(c2ccc(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1 | {
"ESOL (logS)": -10.698948400000003,
"LogP": 5.139000000000005,
"Molecular Weight": 478.9320000000002,
"QED": 0.38207122479462796
} | C26H23ClN2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[16*]c1cc(Cl)c2cccnc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*]... |
CCCCC[C@H](O)CCCC(CCCCCCC(=O)O)C(C)=O | {
"ESOL (logS)": -16.3654856,
"LogP": 4.7283000000000035,
"Molecular Weight": 328.493,
"QED": 0.40169738058053284
} | C19H36O4 | ['CCCCC[C@H](O)CCCC(CCCCCCC(=O)O)C(C)=O'] | [] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.