smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(COc1cccc2ccccc12)Nc1ccc2c(c1)COC2=O | {
"ESOL (logS)": -6.759177600000002,
"LogP": 3.527700000000002,
"Molecular Weight": 333.34300000000013,
"QED": 0.7419865326435336
} | C20H15NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O', ['5', '16']]] |
O=C1c2ccccc2CS(=O)(=O)N1CCOc1cccc(F)c1 | {
"ESOL (logS)": -5.9950962,
"LogP": 2.1903000000000006,
"Molecular Weight": 335.35599999999994,
"QED": 0.8591186733768627
} | C16H14FNO4S | ['[10*]N1C(=O)c2ccccc2CS1(=O)=O', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2CS1(=O)=O', ['8', '10']]] |
COc1cccc(OC)c1OCCNCC1CO[C@](C)(c2ccccc2)O1 | {
"ESOL (logS)": -10.218498800000003,
"LogP": 2.9605000000000015,
"Molecular Weight": 373.44900000000007,
"QED": 0.6822647423056725
} | C21H27NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CO[C@@]([13*])(C)O1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CO[C@@]([1... |
COc1cccc(Cn2c([C@H](C)N)nc3ccccc32)c1 | {
"ESOL (logS)": -6.175552800000001,
"LogP": 3.1129000000000007,
"Molecular Weight": 281.35900000000004,
"QED": 0.799118071517047
} | C17H19N3O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*][C@H](C)N'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*][C@H](C)N', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C[C@]1(c2cccc(C#N)c2)CC[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -10.661831800000005,
"LogP": 5.517180000000007,
"Molecular Weight": 532.582,
"QED": 0.4806916044509254
} | C28H32F4N4O2 | ['[15*][C@H]1CC[C@]([15*])(C)CC1', '[16*]c1cccc(C#N)c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CC[C@@H](O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CC[C@@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@H]1CC[C@]([15*])(C)CC1', ['5', '15']], ['[8... |
Cc1c(-c2nc3ccccc3[nH]2)c(=O)oc2ccccc12 | {
"ESOL (logS)": -4.325202600000001,
"LogP": 3.6447200000000013,
"Molecular Weight": 276.295,
"QED": 0.539809883206207
} | C17H12N2O2 | ['[16*]c1c(C)c2ccccc2oc1=O', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nc2ccccc2[nH]1', '[16*]c1c(C)c2ccccc2oc1=O', ['14', '16']]] |
CS(=O)(=O)NCCC(=O)N1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -4.8681296,
"LogP": 0.7265999999999999,
"Molecular Weight": 302.318,
"QED": 0.832207188328616
} | C10H17F3N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C(O)c1ccccc1-c1nc2ccccc2c(=O)o1 | {
"ESOL (logS)": -4.255404,
"LogP": 2.5532000000000004,
"Molecular Weight": 267.24,
"QED": 0.7713081453642376
} | C15H9NO4 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[14*]c1nc2ccccc2c(=O)o1'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1nc2ccccc2c(=O)o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1noc(CNCC(O)c2ccc(CC(C)C)cc2)n1 | {
"ESOL (logS)": -7.8639734,
"LogP": 2.3997200000000003,
"Molecular Weight": 289.379,
"QED": 0.818702531549767
} | C16H23N3O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[8*]CC(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CCn1ccc(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | {
"ESOL (logS)": -7.337561000000001,
"LogP": 1.5325,
"Molecular Weight": 454.53000000000014,
"QED": 0.5995758002363129
} | C18H22N4O6S2 | ['[8*]CCC(C)C', '[9*]n1ccc(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1ccc(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['5', '16']], ['[8*]CCC(C)C', '[9*]n1ccc(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['8', '9']]] |
CSc1nc2ccc(NC(=O)c3cc(C)no3)cc2s1 | {
"ESOL (logS)": -5.738540400000001,
"LogP": 3.5669200000000014,
"Molecular Weight": 305.384,
"QED": 0.7492311381952914
} | C13H11N3O2S2 | ['[11*]SC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)no1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[11*]SC', '[14*]c1nc2ccc([16*])cc2s1', ['11', '14']]] |
CC(NC(=O)NC1CCc2cc(Cl)ccc21)c1ccncc1 | {
"ESOL (logS)": -6.137085800000001,
"LogP": 3.782700000000002,
"Molecular Weight": 315.80400000000003,
"QED": 0.9052558188159127
} | C17H18ClN3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCc2cc(Cl)ccc21', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2cc(Cl)ccc21', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)c1c(NC(=O)Cn2cc(C)cn2)sc2c1CCC(C)C2 | {
"ESOL (logS)": -6.258093600000002,
"LogP": 2.8031200000000007,
"Molecular Weight": 347.4400000000002,
"QED": 0.863327256587548
} | C17H21N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', ['8', '9']]] |
CC(NC(=O)c1ccoc1)C(=O)N(C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.9209938,
"LogP": 2.3391,
"Molecular Weight": 308.284,
"QED": 0.9427356694805648
} | C15H14F2N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccnc2)cc1C | {
"ESOL (logS)": -9.441607400000002,
"LogP": 3.619740000000003,
"Molecular Weight": 398.57600000000014,
"QED": 0.7186548266352316
} | C22H30N4OS | ['[16*]c1ccc(C)c(C)c1', '[5*]NC(=S)N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]CCC[4*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C=CCNC(=O)CN1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.73521,
"LogP": -0.15719999999999934,
"Molecular Weight": 251.32999999999993,
"QED": 0.6910237809060064
} | C13H21N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCCCCCCCCCCCCCOC1=C(O)OC(C(O)CO)C1=O | {
"ESOL (logS)": -15.759461400000001,
"LogP": 3.752300000000002,
"Molecular Weight": 372.50200000000007,
"QED": 0.3571161584594696
} | C20H36O6 | ['[4*]CCCCCCCCCCCCCC', '[3*]OC1=C(O)OC([13*])C1=O', '[8*]C(O)CO'] | [['[3*]OC1=C(O)OC([13*])C1=O', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[8*]C(O)CO', '[3*]OC1=C(O)OC([13*])C1=O', ['8', '13']]] |
N#Cc1ccc(-c2ccncc2)n2nc(CCN3CCOCC3)nc12 | {
"ESOL (logS)": -5.379913,
"LogP": 1.5376799999999995,
"Molecular Weight": 334.3830000000001,
"QED": 0.7199349740764958
} | C18H18N6O | ['[14*]c1nc2c(C#N)ccc([14*])n2n1', '[16*]c1ccncc1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2c(C#N)ccc([14*])n2n1', ['8', '14']], ['[14*]c1nc2c(C#N)ccc([14*])n2n1', '[16*]c1ccncc1', ['14', '16']]] |
Cn1cnc(CNC(=O)Nc2cc(C(F)(F)F)ccc2F)n1 | {
"ESOL (logS)": -5.0765861999999995,
"LogP": 2.2946999999999997,
"Molecular Weight": 317.246,
"QED": 0.8533391889112717
} | C12H11F4N5O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
COCC(C)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.399186,
"LogP": 1.8902799999999997,
"Molecular Weight": 322.308,
"QED": 0.8976509787331955
} | C12H13F3N2O3S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)c([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(C#N)c([16*])c1', ['8', '16']]] |
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC1CC1 | {
"ESOL (logS)": -3.2515349999999996,
"LogP": -0.03160000000000074,
"Molecular Weight": 259.26500000000004,
"QED": 0.8113952037886166
} | C13H13N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
CN(C)C12CC(OC(=O)c3ccccc3)C(C(c3ccccc3)C1)C(c1ccccc1)C2 | {
"ESOL (logS)": -9.693577400000006,
"LogP": 5.893700000000006,
"Molecular Weight": 425.5720000000002,
"QED": 0.47721533902018654
} | C29H31NO2 | ['[5*]N(C)C', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', ['3', '15']], ['[5*]N(C)C', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[15*]C1CC2([15*])CC([15*])C1C([15*])C2', '[16*]c1ccccc1', ['15', '16']], ['[15*]C1CC... |
O=[N+]([O-])c1cc(C(F)(F)F)cnc1Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-] | {
"ESOL (logS)": -9.196703000000003,
"LogP": 5.240800000000001,
"Molecular Weight": 475.6450000000002,
"QED": 0.349461864624069
} | C13H4ClF6N5O6 | ['[14*]c1ncc([16*])cc1[N+](=O)[O-]', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1Cl', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ncc([16*])cc1[N+](=O)[O-]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1Cl', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1[N+](=O)[O-]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1Cl', ['8', '16']]] |
NNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)n1 | {
"ESOL (logS)": -0.5065606000000002,
"LogP": -3.5404999999999984,
"Molecular Weight": 258.238,
"QED": 0.21136786453586692
} | C8H14N6O4 | ['[6*]C(=O)NN', '[9*]n1cnc([14*])n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', '[8*]CO'] | [['[6*]C(=O)NN', '[9*]n1cnc([14*])n1', ['6', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', ['8', '13']], ['[9*]n1cnc([14*])n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', ['9', '13']]] |
O=C(c1csc(COc2cccc(Cl)c2)n1)N1CCCC1 | {
"ESOL (logS)": -6.812710400000002,
"LogP": 3.611500000000002,
"Molecular Weight": 322.8170000000002,
"QED": 0.8632098491762082
} | C15H15ClN2O2S | ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1cc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)[nH]n1 | {
"ESOL (logS)": -3.5167486,
"LogP": 1.02192,
"Molecular Weight": 314.3450000000001,
"QED": 0.8659138354304202
} | C16H18N4O3 | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CCSc1nnc(COc2ccc(F)cc2)o1 | {
"ESOL (logS)": -6.6133842000000005,
"LogP": 2.899700000000001,
"Molecular Weight": 254.286,
"QED": 0.7676959515260117
} | C11H11FN2O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
Cc1cc(C)c2ccc(-c3cncnc3)nc2c1O | {
"ESOL (logS)": -3.706963000000002,
"LogP": 3.0142400000000014,
"Molecular Weight": 251.28900000000002,
"QED": 0.7218685156132085
} | C15H13N3O | ['[14*]c1ccc2c(C)cc(C)c(O)c2n1', '[16*]c1cncnc1'] | [['[14*]c1ccc2c(C)cc(C)c(O)c2n1', '[16*]c1cncnc1', ['14', '16']]] |
N#Cc1c(F)cccc1NC(=O)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.7311906,
"LogP": 3.3598800000000013,
"Molecular Weight": 293.301,
"QED": 0.7771139818492018
} | C17H12FN3O | ['[16*]c1cccc(F)c1C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C1CSC(c2cnccc2-c2ccc(Br)cc2)N1C1CC1 | {
"ESOL (logS)": -6.864729200000002,
"LogP": 4.247500000000003,
"Molecular Weight": 375.2910000000001,
"QED": 0.8044170767556367
} | C17H15BrN2OS | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccncc1[16*]', '[16*]c1ccc(Br)cc1', '[15*]C1CC1'] | [['[10*]N1C(=O)CSC1[13*]', '[15*]C1CC1', ['10', '15']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccncc1[16*]', ['13', '16']], ['[16*]c1ccncc1[16*]', '[16*]c1ccc(Br)cc1', ['16', '16']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O | {
"ESOL (logS)": -15.568328000000005,
"LogP": 8.186800000000007,
"Molecular Weight": 434.6200000000002,
"QED": 0.28637076436894193
} | C29H38O3 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', '[16*]c1c(O)c2ccccc2oc1=O'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1c(O)c2ccccc2oc1=O', ['8', '16']]] |
CCCn1ccc2nc3ncnn3c(-c3cccc(Cl)c3)c2c1=O | {
"ESOL (logS)": -5.767521200000001,
"LogP": 3.1696000000000017,
"Molecular Weight": 339.78600000000006,
"QED": 0.5747758547158879
} | C17H14ClN5O | ['[8*]CCC', '[9*]n1ccc2nc3ncnn3c([14*])c2c1=O', '[16*]c1cccc(Cl)c1'] | [['[8*]CCC', '[9*]n1ccc2nc3ncnn3c([14*])c2c1=O', ['8', '9']], ['[9*]n1ccc2nc3ncnn3c([14*])c2c1=O', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1ccc(CNCC(O)c2ccc3c(c2)CCC3)cc1 | {
"ESOL (logS)": -7.104033400000001,
"LogP": 3.3069200000000025,
"Molecular Weight": 281.399,
"QED": 0.8810386124169078
} | C19H23NO | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
CC(CO)(CO)NCc1ccccc1.Cl | {
"ESOL (logS)": -5.1737016,
"LogP": 0.9412999999999994,
"Molecular Weight": 231.72300000000004,
"QED": 0.7072385166783428
} | C11H18ClNO2 | ['[4*]C(C)(CO)CO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', 'Cl'] | [['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c(C)n1 | {
"ESOL (logS)": -5.666042600000001,
"LogP": 3.0650200000000014,
"Molecular Weight": 323.40000000000003,
"QED": 0.8053038301079619
} | C18H21N5O | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
COc1ccc(C(C#N)NC(=O)c2cccn2C2CC2)c(OC)c1 | {
"ESOL (logS)": -7.6872560000000005,
"LogP": 2.834880000000001,
"Molecular Weight": 325.3680000000001,
"QED": 0.8858198650615713
} | C18H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([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*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['... |
CC(OC1CCCCCC1)C(=O)N1CCC(C(N)=O)c2ccccc21 | {
"ESOL (logS)": -6.637284000000001,
"LogP": 3.1201000000000008,
"Molecular Weight": 344.45500000000004,
"QED": 0.8530518320665049
} | C20H28N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[15*]C1CCCCCC1', '[5*]N1CCC(C(N)=O)c2ccccc21'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCC(C(N)=O)c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCCC1', ['3', '15']]] |
COc1cccc(C2CCCN2C(=O)Cc2ccc[nH]2)c1 | {
"ESOL (logS)": -6.2106107999999995,
"LogP": 2.929500000000001,
"Molecular Weight": 284.3589999999999,
"QED": 0.9379270401063522
} | C17H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1 | {
"ESOL (logS)": -7.502681600000001,
"LogP": 2.663000000000001,
"Molecular Weight": 302.41800000000006,
"QED": 0.8492200247170476
} | C18H26N2O2 | ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
O=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(c3nccc(Oc4ccc(-n5ccnc5)cc4)n3)CCN2)cc1 | {
"ESOL (logS)": -9.472961800000002,
"LogP": 4.108800000000002,
"Molecular Weight": 526.5190000000002,
"QED": 0.38692977117146615
} | C26H25F3N6O3 | ['O=C(O)C(F)(F)F', '[16*]c1ccccc1', '[8*]C[8*]', '[5*]N1CCN[C@@H]([13*])C1', '[14*]c1ccnc([14*])n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN[C@@H]([13*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCN[C@@H]([13*])C1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '... |
CCn1ccnc1C1CCN(Cc2cccc(C)n2)CC1 | {
"ESOL (logS)": -6.180516000000001,
"LogP": 2.9860200000000017,
"Molecular Weight": 284.40700000000004,
"QED": 0.8652831990532696
} | C17H24N4 | ['[8*]CC', '[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cccc(C)n1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
C[C@@H](C#N)CC(=O)NCCCC[C@@H](CO)NC(=O)C[C@@H](C)C#N | {
"ESOL (logS)": -9.986158600000001,
"LogP": 0.8495600000000004,
"Molecular Weight": 322.40900000000005,
"QED": 0.48608662959768545
} | C16H26N4O3 | ['[1*]C(=O)C[C@@H](C)C#N', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)C[C@@H](C)C#N'] | [['[1*]C(=O)C[C@@H](C)C#N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H](C)C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', ['4', '5']]] |
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)N[C@@H](CC3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O | {
"ESOL (logS)": -14.879394200000002,
"LogP": 3.6904000000000017,
"Molecular Weight": 658.7810000000003,
"QED": 0.17116482272901942
} | C34H38N6O6S | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', '[7*]=C1S/C(=N\\c2ccccc2)N([10*])C1=O', '[1*]C(=O)C([8*])CCCN', '[5*]N[5*]', '[4*][C@@H](CC1CNc2ccccc21)C(N)=O', '[3*]OC'] | [['[1*]C(=O)C([8*])CCCN', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*][C@@H](CC1CNc2ccccc21)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1cc([16*])c(O)c([16*])c1', '[7*]=C1S/C(=N\\c2ccccc2)N([10*])C1=O', ['7', '7'... |
CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C4/C(=O)Nc5ccc(F)cc54)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -11.782003600000001,
"LogP": 3.1685000000000016,
"Molecular Weight": 689.6530000000001,
"QED": 0.15441562331887113
} | C34H32FN5O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[7*]=Cc1cn([9*])c2ccccc12', '[7*]=C1C(=O)Nc2ccc(F)cc21', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=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']], ['[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*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
CNC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C | {
"ESOL (logS)": -7.507264800000001,
"LogP": 2.5783000000000005,
"Molecular Weight": 322.4090000000001,
"QED": 0.8305525894098971
} | C15H19FN4OS | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1F', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(C)C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccc(N2CC(NC(=O)c3cccs3)CC2=O)cc1OC | {
"ESOL (logS)": -6.741107600000001,
"LogP": 2.3006,
"Molecular Weight": 346.4080000000002,
"QED": 0.9019981262199189
} | C17H18N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C([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']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10'... |
CC(CNC(=O)c1c[nH]nn1)Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.927334999999999,
"LogP": 1.6553999999999995,
"Molecular Weight": 280.715,
"QED": 0.8727335993435366
} | C12H13ClN4O2 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c[nH]nn1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]nn1', ['6', '14']]] |
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -4.8351238000000025,
"LogP": 3.024500000000001,
"Molecular Weight": 506.7240000000002,
"QED": 0.30419950902661536
} | C30H50O6 | ['[15*][C@@]12[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O', '[8*]CO'] | [['[8*]CO', '[15*][C@@]12[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O', ['8', '15']]] |
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -8.436554000000001,
"LogP": -0.0004999999999978355,
"Molecular Weight": 429.4950000000001,
"QED": 0.2455233629826851
} | C18H27N3O7S | ['[4*]CCCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[5*]N[5*]', '[1*]C(=O)[C@H](C)O', '[6*]C(=O)NO'] | [['[1*]C(=O)[C@H](C)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['5', '15']], ['[6*]C(=O)NO', '[5*... |
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12 | {
"ESOL (logS)": -7.185658600000002,
"LogP": 4.934840000000002,
"Molecular Weight": 410.4370000000001,
"QED": 0.42827424105175915
} | C23H18N6O2 | ['[3*]OC', '[14*]c1ncnc2[nH]c3cc([16*])c([16*])cc3c12', '[16*]c1c(C)noc1C', '[16*]c1c[nH]c2cnccc12'] | [['[3*]OC', '[14*]c1ncnc2[nH]c3cc([16*])c([16*])cc3c12', ['3', '16']], ['[14*]c1ncnc2[nH]c3cc([16*])c([16*])cc3c12', '[16*]c1c[nH]c2cnccc12', ['14', '16']], ['[14*]c1ncnc2[nH]c3cc([16*])c([16*])cc3c12', '[16*]c1c(C)noc1C', ['16', '16']]] |
CCCNC(=O)c1cncc(-c2cccc(NC(=O)CC)c2)c1 | {
"ESOL (logS)": -7.919834000000001,
"LogP": 3.236900000000001,
"Molecular Weight": 311.3850000000001,
"QED": 0.8600599615146877
} | C18H21N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=C(NNc1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.488532599999999,
"LogP": 2.1994999999999996,
"Molecular Weight": 295.298,
"QED": 0.2567642820914643
} | C16H13N3O3 | ['[6*]C(=O)C(=O)NNc1ccc(O)cc1', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)C(=O)NNc1ccc(O)cc1', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1cccc(Cl)c1 | {
"ESOL (logS)": -13.317377600000004,
"LogP": 5.980100000000003,
"Molecular Weight": 577.0830000000002,
"QED": 0.14357581892894047
} | C29H21ClN2O5S2 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]C[C@H]([8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[C@H]([8*])C(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[C@H]([8*])C(=O)O', '[... |
COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1 | {
"ESOL (logS)": -7.838822400000003,
"LogP": 3.392900000000002,
"Molecular Weight": 412.4670000000002,
"QED": 0.6943618797005098
} | C21H20N2O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[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']], ['[1*]C(=O)C([4*])C', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1ccc(CN(C(=O)C2CCC(C(N)=O)CC2)C(C)C)s1 | {
"ESOL (logS)": -7.219027400000002,
"LogP": 3.0852200000000014,
"Molecular Weight": 322.474,
"QED": 0.9051725322809943
} | C17H26N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[6*]C(N)=O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[6*]C(N)=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Cn1nc(C(C)(C)C)cc1C(=O)Nc1c(C(N)=O)oc2ccccc12 | {
"ESOL (logS)": -5.4818245999999995,
"LogP": 2.8150000000000004,
"Molecular Weight": 340.38300000000004,
"QED": 0.7648433763104503
} | C18H20N4O3 | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
N=C(Nc1ccc(S(N)(=O)=O)cc1)N1Cc2cccc3c2C(CCC3)C1 | {
"ESOL (logS)": -4.869276700000002,
"LogP": 2.6163700000000008,
"Molecular Weight": 370.4780000000002,
"QED": 0.5588082948004072
} | C19H22N4O2S | ['[5*]NC(=N)N1Cc2cccc3c2C(CCC3)C1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[5*]NC(=N)N1Cc2cccc3c2C(CCC3)C1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
COc1ccc(-c2nc3c(cc2C(N)=O)CCC3)c(OC)c1 | {
"ESOL (logS)": -5.802362400000001,
"LogP": 2.3534000000000006,
"Molecular Weight": 298.342,
"QED": 0.939913550588088
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2c(cc1[16*])CCC2', '[6*]C(N)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nc2c(cc1[16*])CCC2', ['6', '16']], ['[14*]c1nc2c(cc1[16*])CCC2', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cc2oc(=O)cc(C)c2c2occ(-c3ccc(Cl)cc3)c12 | {
"ESOL (logS)": -5.845687800000001,
"LogP": 5.476440000000003,
"Molecular Weight": 324.763,
"QED": 0.43554597211828594
} | C19H13ClO3 | ['[16*]c1coc2c1c(C)cc1oc(=O)cc(C)c12', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1coc2c1c(C)cc1oc(=O)cc(C)c12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCCN(CCC)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1.Cl | {
"ESOL (logS)": -10.655033200000004,
"LogP": 5.4347000000000065,
"Molecular Weight": 377.931,
"QED": 0.637034722931231
} | C22H29ClFNO | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', '[3*]OC', 'Cl'] | [['[3*]OC', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', ['5', '15']]] |
COCC(NC(=O)c1cnc(-c2ccccc2)nc1C)C(N)=O | {
"ESOL (logS)": -6.1966746,
"LogP": 0.6821200000000002,
"Molecular Weight": 314.3450000000001,
"QED": 0.815133425322418
} | C16H18N4O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 | {
"ESOL (logS)": -9.5357746,
"LogP": 3.8030000000000017,
"Molecular Weight": 416.4330000000001,
"QED": 0.5083112400572831
} | C24H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']],... |
CCOC(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)cc1 | {
"ESOL (logS)": -6.737183000000002,
"LogP": 2.753920000000001,
"Molecular Weight": 310.357,
"QED": 0.8543145497649615
} | C17H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N1CCc2cccc(NCc3ccccc3S(C)(=O)=O)c21 | {
"ESOL (logS)": -6.250559200000001,
"LogP": 2.611200000000001,
"Molecular Weight": 344.4360000000001,
"QED": 0.925777566535202
} | C18H20N2O3S | ['[1*]C(C)=O', '[5*]N1CCc2cccc([16*])c21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2cccc([16*])c21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cccc([16*])c21', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1S(C)(=O)=O', ['8', '16']]] |
CCOc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cnc1N | {
"ESOL (logS)": -8.961321000000002,
"LogP": 3.8645000000000023,
"Molecular Weight": 447.53000000000014,
"QED": 0.7245177302677722
} | C23H31F2N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N1CCC([15*])CC1', '[15*]C1COC1', '[15*]C1CCC(F)(F)C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1COC1', ['5', '15']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CCC(F)(F)C1', ['9', '15']], ['[9*]n1nc([14*])cc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cnc(N)c(... |
COC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 | {
"ESOL (logS)": -9.306529600000003,
"LogP": 4.140800000000003,
"Molecular Weight": 464.48800000000017,
"QED": 0.6933325721822557
} | C23H27F3N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])C1', '[14*]c1nccc([16*])c1F', '[5*]N1CCC(F)(F)C1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(F)(F)C1', '[14*]c1nccc([16*])c1F', ['5', '14']], ['[5*]N1CCC([15*])C1', '... |
CCCSS[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | {
"ESOL (logS)": -6.154291199999999,
"LogP": 0.8190999999999998,
"Molecular Weight": 357.4610000000001,
"QED": 0.5095687924644886
} | C13H19N5O3S2 | ['[4*]CCC', '[11*]SS[11*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[8*]CO', '[9*]n1cnc2c(N)ncnc21'] | [['[4*]CCC', '[11*]SS[11*]', ['4', '11']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', ['9', '13']], ['[11*]SS[11*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', ['11', '15']]] |
COc1cc2cc3c(N)n[nH]c3nc2cc1OC | {
"ESOL (logS)": -3.4499897999999996,
"LogP": 1.7105,
"Molecular Weight": 244.254,
"QED": 0.7162776380684672
} | C12H12N4O2 | ['[3*]OC', '[16*]c1cc2cc3c(N)n[nH]c3nc2cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2cc3c(N)n[nH]c3nc2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc3c(N)n[nH]c3nc2cc1[16*]', ['3', '16']]] |
COc1ccccc1CNC(=O)Cn1c(N)nc(C)c(C)c1=O | {
"ESOL (logS)": -5.4568624,
"LogP": 0.76734,
"Molecular Weight": 316.36100000000005,
"QED": 0.8484949287829379
} | C16H20N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(N)nc(C)c(C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(N)nc(C)c(C)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1 | {
"ESOL (logS)": -7.069201800000001,
"LogP": 3.228900000000001,
"Molecular Weight": 294.354,
"QED": 0.7102111717898286
} | C18H18N2O2 | ['[16*]c1c[nH]c2ccccc12', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Br.BrCC1CN=C(NCc2ccccc2)S1 | {
"ESOL (logS)": -6.094808400000002,
"LogP": 3.2204000000000015,
"Molecular Weight": 366.122,
"QED": 0.8313760407957586
} | C11H14Br2N2S | ['Br', '[8*]CBr', '[5*]NC1=NCC([13*])S1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC1=NCC([13*])S1', ['4', '5']], ['[8*]CBr', '[5*]NC1=NCC([13*])S1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)NCC2CCCCO2)cc1C | {
"ESOL (logS)": -5.3088338,
"LogP": 2.994040000000002,
"Molecular Weight": 262.35299999999995,
"QED": 0.879462102901556
} | C15H22N2O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
CSc1ncc(C#Cc2ccc(C)cc2)cn1 | {
"ESOL (logS)": -3.7032858000000006,
"LogP": 2.906720000000001,
"Molecular Weight": 240.33100000000002,
"QED": 0.43527023018723743
} | C14H12N2S | ['[11*]SC', '[14*]c1ncc(C#Cc2ccc(C)cc2)cn1'] | [['[11*]SC', '[14*]c1ncc(C#Cc2ccc(C)cc2)cn1', ['11', '14']]] |
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -6.3754154000000005,
"LogP": 3.883200000000003,
"Molecular Weight": 333.387,
"QED": 0.7299416431038422
} | C21H19NO3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
c1ccc2c(N3CC(n4cccn4)C3)ncnc2c1 | {
"ESOL (logS)": -3.7372046,
"LogP": 1.8876,
"Molecular Weight": 251.29300000000003,
"QED": 0.6974755332626749
} | C14H13N5 | ['[14*]c1ncnc2ccccc12', '[5*]N1CC([15*])C1', '[9*]n1cccn1'] | [['[5*]N1CC([15*])C1', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[9*]n1cccn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
COc1ccc(SC(C)C(=O)NCc2ccoc2)cc1 | {
"ESOL (logS)": -7.7001824,
"LogP": 3.0852000000000013,
"Molecular Weight": 291.372,
"QED": 0.8309872176145092
} | C15H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -4.2601856,
"LogP": 0.31811999999999974,
"Molecular Weight": 288.34999999999997,
"QED": 0.8470836019496417
} | C10H12N2O4S2 | ['[16*]c1c(C)n(S(=O)(=O)c2cccs2)[nH]c1=O', '[8*]CCO'] | [['[8*]CCO', '[16*]c1c(C)n(S(=O)(=O)c2cccs2)[nH]c1=O', ['8', '16']]] |
Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2ccco2)cc1 | {
"ESOL (logS)": -9.918580200000001,
"LogP": 3.2982200000000015,
"Molecular Weight": 399.4680000000001,
"QED": 0.6281472404231832
} | C21H21NO5S | ['[4*]CC([8*])S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([8*])S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])S(=O)(=O)c1ccc(C)cc1', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCCCOCc1ccccc1)c1cc(Cl)ccn1 | {
"ESOL (logS)": -8.580788400000001,
"LogP": 3.0717000000000017,
"Molecular Weight": 304.77700000000004,
"QED": 0.7998448047776736
} | C16H17ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)n1cnc2c(Nc3cnc4ccccc4c3)nc(N(CCO)CCO)nc21 | {
"ESOL (logS)": -9.063063600000001,
"LogP": 2.4900000000000007,
"Molecular Weight": 407.47800000000024,
"QED": 0.40839588475982613
} | C21H25N7O2 | ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N([5*])[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21',... |
CCCN(CC1CC1)C(=O)c1cn(CC(=O)N(C)C)nn1 | {
"ESOL (logS)": -6.9048552,
"LogP": 0.6285000000000003,
"Molecular Weight": 293.371,
"QED": 0.7389765325317158
} | C14H23N5O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1'... |
COc1ccc2c(C)c(CC(=O)Nc3nc(C)cs3)c(=O)oc2c1 | {
"ESOL (logS)": -6.3985986000000015,
"LogP": 3.056140000000001,
"Molecular Weight": 344.39200000000005,
"QED": 0.735760106426278
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', ['8', '16']]] |
Cc1c(Cl)c(C(=O)NC(C)C2CCCO2)nn1C | {
"ESOL (logS)": -4.4727462,
"LogP": 1.67922,
"Molecular Weight": 271.748,
"QED": 0.9100110059887474
} | C12H18ClN3O2 | ['[14*]c1nn(C)c(C)c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Cl', ['6', '14']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
CS(=O)(=O)N1CCc2cc(NC(=O)Nc3ccc(Cl)cc3F)ccc21 | {
"ESOL (logS)": -6.280234400000002,
"LogP": 3.4452000000000016,
"Molecular Weight": 383.83200000000016,
"QED": 0.8516449232630149
} | C16H15ClFN3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']]] |
O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(Cc2ccccc2)CC1 | {
"ESOL (logS)": -10.063041800000004,
"LogP": 4.433300000000004,
"Molecular Weight": 405.49400000000026,
"QED": 0.4308817188622062
} | C25H27NO4 | ['[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12', ['3', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCNS(=O)(=O)c1csc(C(=O)Nc2ccccc2C)c1 | {
"ESOL (logS)": -7.870600400000001,
"LogP": 2.9971200000000016,
"Molecular Weight": 338.45400000000006,
"QED": 0.8500161706965725
} | C15H18N2O3S2 | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1csc([14*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1csc([14*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1csc([14*])c1', ['6', '14']]] |
COc1ccc2oc(C(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2c1 | {
"ESOL (logS)": -6.996978200000003,
"LogP": 3.9605200000000025,
"Molecular Weight": 338.3630000000001,
"QED": 0.754350387821091
} | C19H18N2O4 | ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', ['6', '14']]] |
O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F | {
"ESOL (logS)": -9.794412200000002,
"LogP": 4.592000000000001,
"Molecular Weight": 497.33100000000024,
"QED": 0.5198369807723084
} | C21H15Cl2FN2O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN(Cc1ccccc1)C(=O)C(C#N)Cc1ccco1 | {
"ESOL (logS)": -6.6564616,
"LogP": 2.6204800000000006,
"Molecular Weight": 268.316,
"QED": 0.8371795929138278
} | C16H16N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OCC(=O)N(C)Cc2ccc(SC)cc2)cc1 | {
"ESOL (logS)": -8.987244400000002,
"LogP": 3.454500000000002,
"Molecular Weight": 331.437,
"QED": 0.7285282858134358
} | C18H21NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])... |
O=C(CCC(=O)c1ccccc1)Oc1ccccc1F | {
"ESOL (logS)": -7.168451000000003,
"LogP": 3.3942000000000023,
"Molecular Weight": 272.27500000000003,
"QED": 0.47577549437381816
} | C16H13FO3 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3Cl)cc2c1 | {
"ESOL (logS)": -9.1206384,
"LogP": 5.627500000000003,
"Molecular Weight": 370.857,
"QED": 0.3319656142454033
} | C20H15ClO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2s1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[6*]C(=O)C=[7*]', '[14*]c1cc2cc([16*])ccc2s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2s1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
COc1ccc(Oc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1 | {
"ESOL (logS)": -6.843490200000001,
"LogP": 3.6807200000000018,
"Molecular Weight": 331.39300000000003,
"QED": 0.7916325639667817
} | C17H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1c(C)[nH]c2cc(S(C)(=O)=O)ccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)[nH]c2cc(S(C)(=O)=O)ccc12', ['3', '16']]] |
CCC(C)COc1ccccc1/C=C1/SC(=O)NC1=O | {
"ESOL (logS)": -7.180808400000001,
"LogP": 3.4354000000000013,
"Molecular Weight": 291.372,
"QED": 0.8443681982530405
} | C15H17NO3S | ['[4*]CC(C)CC', '[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', '[7*]=C1SC(=O)NC1=O'] | [['[3*]O[3*]', '[4*]CC(C)CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[7*]=Cc1ccccc1[16*]', '[7*]=C1SC(=O)NC1=O', ['7', '7']]] |
Clc1ccc(-c2nc3ccccc3[nH]2)cc1Cl | {
"ESOL (logS)": -4.937508400000002,
"LogP": 4.5367000000000015,
"Molecular Weight": 263.12700000000007,
"QED": 0.6857015186288569
} | C13H8Cl2N2 | ['[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCNCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl | {
"ESOL (logS)": -8.4424424,
"LogP": 1.5882999999999998,
"Molecular Weight": 518.3570000000001,
"QED": 0.36933830230957654
} | C23H21Cl2N5O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[C@H](/N=c1/c([16*])c(O)c1=O)C(=O)O', '[5*]N1CCNCC1', '[16*]c1c(Cl)cncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCNCC1', '[8*]C[C@H](/N=c1/c([16*])c(O)c1=O)C(=O)O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cncc1Cl', ['6', '16']], ['[8*]C[C@H](/N=c1/c([16*])c(O)c1=O)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOCCC(=O)Nc1sc(-c2ccccc2)cc1C#N | {
"ESOL (logS)": -8.113059,
"LogP": 3.651880000000002,
"Molecular Weight": 300.3830000000001,
"QED": 0.8282176241042792
} | C16H16N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc(C#N)c([14*])s1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C#N)c([14*])s1', ['5', '14']], ['[14*]c1cc(C#N)c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CCCN(CC1CC1)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -8.8471854,
"LogP": 4.120700000000003,
"Molecular Weight": 349.8620000000001,
"QED": 0.8393958253489423
} | C18H24ClN3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([... |
Nc1ccc(OCc2ccc3c(c2)OCCCO3)nc1 | {
"ESOL (logS)": -4.8668678,
"LogP": 2.4041000000000006,
"Molecular Weight": 272.304,
"QED": 0.9289611543477841
} | C15H16N2O3 | ['[14*]c1ccc(N)cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)cn1', ['3', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
Cc1cccnc1NC(=O)C1CCN(C(=O)C(C)C)CC1 | {
"ESOL (logS)": -4.990715400000001,
"LogP": 2.2231199999999998,
"Molecular Weight": 289.3790000000001,
"QED": 0.9277819417330675
} | C16H23N3O2 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.