smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOCCNC(=O)N(C)Cc1ccccc1F | {
"ESOL (logS)": -6.920959,
"LogP": 2.0035999999999996,
"Molecular Weight": 254.30499999999998,
"QED": 0.788894821691894
} | C13H19FN2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CNc1nc(C(=O)NCc2cccnc2N(C)C)cs1 | {
"ESOL (logS)": -5.81131,
"LogP": 1.5757999999999996,
"Molecular Weight": 291.38,
"QED": 0.8749381011301544
} | C13H17N5OS | ['[5*]NC', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
Cc1ccc(-c2cn3c(n2)CO[C@@H](CNCc2nccn2C)C3)cc1 | {
"ESOL (logS)": -6.606838000000001,
"LogP": 2.28062,
"Molecular Weight": 337.4270000000001,
"QED": 0.7759725670828348
} | C19H23N5O | ['[16*]c1ccc(C)cc1', '[13*][C@H]1Cn2cc([14*])nc2CO1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cn2cc([14*])nc2CO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[13*][C@H]1Cn2cc([14*])nc2CO1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(Oc1cccc(N)c1)C(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.284724000000001,
"LogP": 2.6210000000000013,
"Molecular Weight": 296.37,
"QED": 0.8858648615386602
} | C18H20N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(N)c1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']]] |
CCOCCC(=O)N1CC2CCC1CN(c1ncccn1)C2 | {
"ESOL (logS)": -5.935394799999999,
"LogP": 1.3303999999999996,
"Molecular Weight": 304.394,
"QED": 0.7681946321165063
} | C16H24N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CC2CCC(C1)N([5*])C2', '[14*]c1ncccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CC2CCC(C1)N([5*])C2', '[14*]c1ncccn1', ['5', '14']]] |
CC(CC(=O)c1ccccc1)NC(=O)c1ccc(-c2ncn(C)n2)cc1 | {
"ESOL (logS)": -7.8543592,
"LogP": 2.873400000000001,
"Molecular Weight": 348.406,
"QED": 0.6950425043388986
} | C20H20N4O2 | ['[4*]C(C)CC([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ncn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncn(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=CC(C)(C)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 | {
"ESOL (logS)": -6.175277800000001,
"LogP": 4.040400000000002,
"Molecular Weight": 338.35900000000004,
"QED": 0.6270175938443643
} | C20H18O5 | ['[8*]C(C)(C)C=C', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccc(O)cc1'] | [['[8*]C(C)(C)C=C', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', ['8', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CC(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)CCSC1(C)C | {
"ESOL (logS)": -41.71644220000003,
"LogP": -4.45645999999996,
"Molecular Weight": 1912.2600000000014,
"QED": 0.009730545769512336
} | C90H130N26O19S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CCSC(C)(C)[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*][C@@H](C)O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCC(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1... |
CC(C)NC(=O)C1CCN(C(=O)CC2CCc3ccccc3C2)CC1 | {
"ESOL (logS)": -6.580618600000001,
"LogP": 2.9448000000000008,
"Molecular Weight": 342.4830000000001,
"QED": 0.9144744725007501
} | C21H30N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[15*]C1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCc2ccccc2C1', ['8', '15']]] |
COc1cccc(NC(=O)c2c[nH]c3ccccc23)c1 | {
"ESOL (logS)": -5.607204,
"LogP": 3.4288000000000016,
"Molecular Weight": 266.3,
"QED": 0.7627249171540963
} | C16H14N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
Cl.Nc1ncnc2c1ncn2[C@@H]1C[C@H](NO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -1.5447853999999996,
"LogP": -1.1557000000000008,
"Molecular Weight": 302.72200000000004,
"QED": 0.43740701380064667
} | C10H15ClN6O3 | ['Cl', '[9*]n1cnc2c(N)ncnc21', '[15*][C@@H]1C[C@H](NO)[C@@H](O)[C@H]1O'] | [['[9*]n1cnc2c(N)ncnc21', '[15*][C@@H]1C[C@H](NO)[C@@H](O)[C@H]1O', ['9', '15']]] |
COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2Cl)nn1 | {
"ESOL (logS)": -9.593392000000001,
"LogP": 4.110500000000004,
"Molecular Weight": 383.83500000000004,
"QED": 0.5742203803399105
} | C20H18ClN3O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(C)=O', ['7', '7']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl', ['9', '1... |
CC(O)CC1COCCN1C(=O)Nc1ccccc1-c1cccs1 | {
"ESOL (logS)": -6.705783400000001,
"LogP": 3.418700000000001,
"Molecular Weight": 346.45200000000006,
"QED": 0.8916153155060808
} | C18H22N2O3S | ['[8*]CC(C)O', '[5*]N1CCOCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC(C)O', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[14*]c1cccs1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(CCn1cnc2ccccc21)Nc1cc(F)ccc1Cl | {
"ESOL (logS)": -6.936344200000001,
"LogP": 3.8576000000000024,
"Molecular Weight": 317.751,
"QED": 0.7940017760177019
} | C16H13ClFN3O | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CCC(C)C(=O)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -6.5409054000000015,
"LogP": 3.7947000000000024,
"Molecular Weight": 260.362,
"QED": 0.9082470955505444
} | C14H16N2OS | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=CC4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O | {
"ESOL (logS)": -8.470994800000003,
"LogP": 3.5410200000000023,
"Molecular Weight": 735.8310000000002,
"QED": 0.3342662990760664
} | C39H49N3O11 | ['[3*]OC', '[9*]n1nc2c3c4c5c(c(C)c31)O[C@](C)(O/C=C/[C@H]([15*])[C@@H](C)[C@@H]([15*])[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC4=O)C5=O', '[8*]CCO', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[9*]n1nc2c3c4c5c(c(C)c31)O[C@](C)(O/C=C/[C@H]([15*])[C@@H](C)[C@@H]([15*])[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC4=O)C5=O', ['3', '15']], ['[3*]O[3*]', '[9*]n1nc2c3c4c5c(c(C)c31)O[C@](C)(O/C=C/[C@H]([15*])[C@@H](C)[C@@H]([15*])[C@H](C)[C@H]... |
O=C(O)CSc1nnc(-c2cccc(-c3cnccn3)c2)[nH]1 | {
"ESOL (logS)": -6.2811224,
"LogP": 2.1054,
"Molecular Weight": 313.342,
"QED": 0.6948861049370703
} | C14H11N5O2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', '[16*]c1cccc([16*])c1', '[14*]c1cnccn1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', ['11', '14']], ['[14*]c1nnc([14*])[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cnccn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOCCCNC(=O)c1onc(-c2cccnc2)c1N | {
"ESOL (logS)": -7.2213785999999995,
"LogP": 1.4751999999999998,
"Molecular Weight": 290.32300000000004,
"QED": 0.7484618082251745
} | C14H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[16*]c1cccnc1', ['14', '16']]] |
CN1CCOC2CN(CC=Cc3ccc(C#N)cc3)CC21 | {
"ESOL (logS)": -4.5522814,
"LogP": 1.58628,
"Molecular Weight": 283.37500000000006,
"QED": 0.8442876186429961
} | C17H21N3O | ['[5*]N1CC2OCCN(C)C2C1', '[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1'] | [['[4*]CC=[7*]', '[5*]N1CC2OCCN(C)C2C1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1', ['7', '7']]] |
CC(NS(=O)(=O)N(C)C)c1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -6.0070754,
"LogP": 1.270399999999999,
"Molecular Weight": 311.4070000000001,
"QED": 0.8900881802923707
} | C14H21N3O3S | ['[4*]C([8*])C', '[5*]NS(=O)(=O)N(C)C', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[4*]C([8*])C', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(C)OCCC(=O)N1CCC(Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -8.209732800000001,
"LogP": 3.4219000000000026,
"Molecular Weight": 307.40900000000005,
"QED": 0.8057003949820366
} | C18H26FNO2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1C | {
"ESOL (logS)": -18.655847000000005,
"LogP": 7.562820000000008,
"Molecular Weight": 388.5920000000001,
"QED": 0.23459495949509157
} | C25H40O3 | ['[4*]CCCCCCCCCCCCCC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c(C)c1', '[7*]=C(C)C(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c(C)c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c(C)c1', '[7*]=C(C)C(=O)O', ['7', '7']]] |
CCC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -9.5196258,
"LogP": 1.9459999999999995,
"Molecular Weight": 374.4590000000001,
"QED": 0.5055105924225203
} | C16H26N2O6S | ['[4*]C(C)CC', '[3*]ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc([16*])cc1', '[4*]C(C)CC', ['3', '4']], ['[3*]OC', '[3*]ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc([16*])cc1', ['3', '16']]] |
CN(Cc1ccco1)C(=O)NCc1nc2ccccc2s1 | {
"ESOL (logS)": -6.373967200000001,
"LogP": 3.230900000000002,
"Molecular Weight": 301.371,
"QED": 0.8045834154930004
} | C15H15N3O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CC(C)(C)c1ccc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)nn1 | {
"ESOL (logS)": -7.126294400000001,
"LogP": 3.0465000000000018,
"Molecular Weight": 343.38700000000006,
"QED": 0.640220844593497
} | C17H21N5O3 | ['[8*]C(C)(C)C', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[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*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1ccc([14*])nn1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
O=C(Nc1cccnc1)NC1(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.387874,
"LogP": 3.031500000000001,
"Molecular Weight": 271.295,
"QED": 0.9011595882786464
} | C15H14FN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
CC(Cc1cccs1)N(C)Cc1ccc(C#N)o1 | {
"ESOL (logS)": -6.953985800000002,
"LogP": 3.275780000000002,
"Molecular Weight": 260.36199999999997,
"QED": 0.827988943681858
} | C14H16N2OS | ['[4*]C(C)C[8*]', '[14*]c1cccs1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C#N)o1'] | [['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc(C#N)o1', ['8', '14']]] |
O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc(O)cc12 | {
"ESOL (logS)": -6.388531800000001,
"LogP": 2.7859000000000007,
"Molecular Weight": 423.45400000000006,
"QED": 0.38056839359876937
} | C20H17N5O4S | ['[14*]c1nc(N/N=C/c2coc3ccc(O)cc3c2=O)nc2ccsc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc(N/N=C/c2coc3ccc(O)cc3c2=O)nc2ccsc12', ['5', '14']]] |
C=CCNC(=O)NCC(O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.3718504000000005,
"LogP": 2.3584000000000005,
"Molecular Weight": 270.33200000000005,
"QED": 0.7303591801026379
} | C16H18N2O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cn1c(N=NO)nc2ccccc21 | {
"ESOL (logS)": -2.6314158,
"LogP": 2.0462,
"Molecular Weight": 176.179,
"QED": 0.5334451160748043
} | C8H8N4O | ['Cn1c(N=NO)nc2ccccc21'] | [] |
Cc1cc(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(C)o1 | {
"ESOL (logS)": -7.017175800000002,
"LogP": 3.6259400000000026,
"Molecular Weight": 354.3280000000001,
"QED": 0.9120510933961888
} | C17H17F3N2O3 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccccc1OC)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2 | {
"ESOL (logS)": -7.522720000000004,
"LogP": 3.453700000000003,
"Molecular Weight": 506.5950000000003,
"QED": 0.3663716489512257
} | C30H34O7 | ['[15*][C@@H]1[C@H]2CC[C@H]3[C@]45C=CCC(C)(C)[C@H]4[C@H](O)[C@](O)(OC5)[C@@]13C(=O)C2=C', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]2CC[C@H]3[C@]45C=CCC(C)(C)[C@H]4[C@H](O)[C@](O)(OC5)[C@@]13C(=O)C2=C', ['3', '15']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', ['7', '7']]] |
Cc1cccc(C)c1OCc1nnc(CCc2ccccc2)o1 | {
"ESOL (logS)": -8.479865400000001,
"LogP": 4.050640000000003,
"Molecular Weight": 308.381,
"QED": 0.6890129819402734
} | C19H20N2O2 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccnc(OCC23CCOC2CCN(c2ncccn2)C3)n1 | {
"ESOL (logS)": -5.4006402,
"LogP": 1.6394199999999999,
"Molecular Weight": 327.38800000000003,
"QED": 0.8449038201554833
} | C17H21N5O2 | ['[14*]c1nccc(C)n1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC2OCCC2([15*])C1', '[14*]c1ncccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccc(C)n1', ['3', '14']], ['[5*]N1CCC2OCCC2([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC2OCCC2([15*])C1', ['8', '15']]] |
CCOC(=O)c1ccc(CNC(=O)Nc2nc(C)n(C(C)C)n2)o1 | {
"ESOL (logS)": -7.188313399999999,
"LogP": 2.25882,
"Molecular Weight": 335.36400000000003,
"QED": 0.7832865764788851
} | C15H21N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nc([14*])nc1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])nc1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8... |
c1ccc(Cn2ccnc2CNc2nc(C3CC3)no2)cc1 | {
"ESOL (logS)": -7.4156022,
"LogP": 2.8039000000000014,
"Molecular Weight": 295.346,
"QED": 0.7570095082248292
} | C16H17N5O | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(CCC1CCCO1)Nc1nc(-c2cc(F)ccc2F)cs1 | {
"ESOL (logS)": -7.819129800000002,
"LogP": 3.9860000000000033,
"Molecular Weight": 338.379,
"QED": 0.896832942094032
} | C16H16F2N2O2S | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F', ['14', '16']]] |
COc1ccc2c(c1)CCCN2C(=O)c1ccco1 | {
"ESOL (logS)": -4.532347800000001,
"LogP": 2.8812000000000015,
"Molecular Weight": 257.289,
"QED": 0.8304052209747883
} | C15H15NO3 | ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CSc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 | {
"ESOL (logS)": -10.345504000000004,
"LogP": 4.512700000000004,
"Molecular Weight": 485.56500000000017,
"QED": 0.34289027127056954
} | C27H23N3O4S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['... |
COc1ccccc1CNCC(=O)Nc1ccccc1-n1cccc1.Cl | {
"ESOL (logS)": -9.2202616,
"LogP": 3.6360000000000015,
"Molecular Weight": 371.868,
"QED": 0.6663625124651281
} | C20H22ClN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccc1', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccc1', '[16*]c1ccccc1[16*]', ['9'... |
Cc1noc(C)c1C(C)NC(=O)C(C)Oc1ccc(F)cc1Cl | {
"ESOL (logS)": -7.671891600000001,
"LogP": 3.728640000000002,
"Molecular Weight": 340.78200000000004,
"QED": 0.9003654857253287
} | C16H18ClFN2O3 | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1c(CCC(=O)Nc2cncnc2N(C)C)cnn1C | {
"ESOL (logS)": -5.5939676,
"LogP": 1.1558199999999996,
"Molecular Weight": 288.355,
"QED": 0.8930728223186228
} | C14H20N6O | ['[16*]c1cnn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ncncc1[16*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
CCNC(=O)N1CCc2cc(OC)c(OC)cc2CC1 | {
"ESOL (logS)": -4.6771394,
"LogP": 1.8339000000000003,
"Molecular Weight": 278.35200000000003,
"QED": 0.9174952994461907
} | C15H22N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
N#Cc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -5.595573600000002,
"LogP": 3.0195800000000013,
"Molecular Weight": 295.36100000000005,
"QED": 0.8717138617124964
} | C18H18FN3 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(CCc1nc(-c2ccccc2F)no1)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.3751946,
"LogP": 4.465800000000002,
"Molecular Weight": 379.31300000000005,
"QED": 0.6646298102350674
} | C18H13F4N3O2 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1F', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccc3[nH]ccc3c2)CC1 | {
"ESOL (logS)": -10.027665400000004,
"LogP": 4.250980000000004,
"Molecular Weight": 471.5400000000003,
"QED": 0.372650794898906
} | C26H26FN7O | ['[8*]CC#N', '[5*]N1CCC([15*])([15*])CC1', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC#N', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8... |
COCc1ccc(C(=O)Nc2ccc(-n3nccn3)cc2)o1 | {
"ESOL (logS)": -6.350642400000001,
"LogP": 2.2590000000000003,
"Molecular Weight": 298.302,
"QED": 0.78094390384
} | C15H14N4O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[9*]n1nccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCn1nc(C)c2nc(C(C)C)nc(N3CCCCC3)c21 | {
"ESOL (logS)": -5.570989800000001,
"LogP": 3.268320000000002,
"Molecular Weight": 287.41100000000006,
"QED": 0.8689700498812782
} | C16H25N5 | ['[8*]CC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', '[8*]C(C)C', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['5', '14']], ['[8*]CC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '14']]] |
CN(C)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -16.08315420000001,
"LogP": 7.130400000000007,
"Molecular Weight": 667.5810000000005,
"QED": 0.17717048715013378
} | C31H31Cl2F3N4O3S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ... |
C#CCOc1ccc(CC[C@](C)(O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5C23CCN(C)C4C6)cc1 | {
"ESOL (logS)": -11.372584600000003,
"LogP": 4.311300000000004,
"Molecular Weight": 541.6880000000003,
"QED": 0.39715385651637375
} | C34H39NO5 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC[C@]([8*])(C)O', '[15*][C@H]1C[C@@]23C=C[C@]1([15*])[C@@H]1Oc4c([16*])ccc5c4C12CCN(C)C3C5', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]OC', '[15*][C@H]1C[C@@]23C=C[C@]1([15*])[C@@H]1Oc4c([16*])ccc5c4C12CCN(C)C3C5', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[15*][C@H]1C[C@@]23C=C[C@]1([15*])[C@@H]1Oc4c([16*])ccc5c4C12CCN(C)C3C5', ['3', '16']], ['[8*]CC[C@]([8*])(C)O', '[1... |
COc1cc(/C=N/NC(N)=S)c2c(c1OCc1cccc(Cl)c1)CN1CCc3cc4c(cc3C1C2)OCO4 | {
"ESOL (logS)": -9.924328600000004,
"LogP": 4.478900000000004,
"Molecular Weight": 551.0680000000002,
"QED": 0.26372207223037264
} | C28H27ClN4O4S | ['[3*]OC', '[16*]c1cc(/C=N/NC(N)=S)c2c(c1[16*])CN1CCc3cc4c(cc3C1C2)OCO4', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(/C=N/NC(N)=S)c2c(c1[16*])CN1CCc3cc4c(cc3C1C2)OCO4', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(/C=N/NC(N)=S)c2c(c1[16*])CN1CCc3cc4c(cc3C1C2)OCO4', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(NCCCn1ccnc1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.969741600000001,
"LogP": 1.8422999999999998,
"Molecular Weight": 247.273,
"QED": 0.8194443345600985
} | C13H14FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/OCc4ccc(Cl)cc4)c4cccs4)CC3)c(F)cc2c1=O | {
"ESOL (logS)": -13.143566200000006,
"LogP": 5.631700000000006,
"Molecular Weight": 595.0960000000002,
"QED": 0.1995757697276302
} | C30H28ClFN4O4S | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[3*]O/N=C(/C[4*])c1cccs1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O/N=C(/C[4*])c1cccs1', '[4*]C[8*]', ['3', '4']], ['[3*]O/N=C(/C[4*])c1cccs1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']],... |
COCCOCc1cccc(NC(=O)NC(C)C)c1 | {
"ESOL (logS)": -7.8403992,
"LogP": 2.3795,
"Molecular Weight": 266.341,
"QED": 0.7448873119255819
} | C14H22N2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]... |
CC(C)(C)CCNC(=O)CNc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -7.7177518,
"LogP": 2.8850000000000007,
"Molecular Weight": 335.839,
"QED": 0.8510849351960937
} | C16H22ClN5O | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl | {
"ESOL (logS)": -4.273539400000001,
"LogP": 3.2585000000000006,
"Molecular Weight": 296.562,
"QED": 0.4533663728200827
} | C9H4Cl3NO2S | ['O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl'] | [] |
O=C(C1CCOCC1)N1CCOC2C(Oc3ccccn3)CCC21 | {
"ESOL (logS)": -4.827482,
"LogP": 1.6453999999999989,
"Molecular Weight": 332.4000000000001,
"QED": 0.8421276368571311
} | C18H24N2O4 | ['[1*]C([6*])=O', '[15*]C1CCOCC1', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2C([15*])CCC21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
CNC(=O)c1cccc(NC(=O)CSc2ccccc2Cl)c1 | {
"ESOL (logS)": -7.4470856,
"LogP": 3.4304000000000014,
"Molecular Weight": 334.828,
"QED": 0.8235358133693564
} | C16H15ClN2O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
O=C(Cn1ccc2ccc(Cl)cc21)OCCc1cccnc1 | {
"ESOL (logS)": -7.417214400000001,
"LogP": 3.475600000000002,
"Molecular Weight": 314.77199999999993,
"QED": 0.6772550119355278
} | C17H15ClN2O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(Cl)cc21', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(Cl)cc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cn1nc(C)ccc1=O | {
"ESOL (logS)": -7.529415200000003,
"LogP": 2.7498200000000015,
"Molecular Weight": 438.5530000000003,
"QED": 0.6639213505313445
} | C23H26N4O3S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1[16*]', '[8*]C[8*]', '[5*]N1CCCC[C@@H]1[13*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)ccc1=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1[16*]', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)ccc1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[14*]c1sc2ccccc2c1[16*]', ['8', '16']]] |
CNc1ccc(C[NH+]2C[C@H]3CC=CC[C@@H]3C2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -5.2768622,
"LogP": 1.6173999999999995,
"Molecular Weight": 288.37100000000004,
"QED": 0.5026633189487387
} | C16H22N3O2+ | ['[5*]NC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[4*]C[8*]', '[5*][NH+]1C[C@H]2CC=CC[C@@H]2C1'] | [['[4*]C[8*]', '[5*][NH+]1C[C@H]2CC=CC[C@@H]2C1', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.1358602000000015,
"LogP": 3.597520000000002,
"Molecular Weight": 334.4230000000002,
"QED": 0.7343938447875568
} | C20H22N4O | ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', '[9*]n1cccc1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1[14*]', ['6', '16']], ['[9*]n1cccc1', '[9*]n1nc(C)c([16*])c1[14*]', ['9', '14']], ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Oc1ccc(CCCNCCCCCc2ccccc2)cc1 | {
"ESOL (logS)": -11.546402400000003,
"LogP": 4.3274000000000035,
"Molecular Weight": 297.44199999999995,
"QED": 0.6398432600647714
} | C20H27NO | ['[16*]c1ccc(O)cc1', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]CCCCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]CCCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1 | {
"ESOL (logS)": -7.1794926000000014,
"LogP": 4.414040000000003,
"Molecular Weight": 300.427,
"QED": 0.8484029924113158
} | C17H20N2OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1cccc(N2CC[C@H](CNC(=O)N(C)[C@@H](C)CSC)C2)c1 | {
"ESOL (logS)": -8.705471200000002,
"LogP": 2.9144000000000014,
"Molecular Weight": 351.51600000000013,
"QED": 0.8203377227007925
} | C18H29N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CC[C@H]([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[C@@H]([4*])C', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[11*]SC', ['4', '11']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1cccc... |
O=C(/C=C/c1cn([C@H]2C[C@H](CO)N(CCCc3ccccc3)C2)nn1)NO | {
"ESOL (logS)": -8.0563702,
"LogP": 1.0372,
"Molecular Weight": 371.44100000000003,
"QED": 0.3638917966207262
} | C19H25N5O3 | ['[7*]=CC(=O)NO', '[7*]=Cc1cn([9*])nn1', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[8*]CO', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['4', '5']], ['[7*]=CC(=O)NO', '[7*]=Cc1cn([9*])nn1', ['7', '7']], ['[8*]CO', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['8', '13']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc1cn([9*])nn1', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', ['9', '15']]] |
CCN(CC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2)c(=O)c2sccc21 | {
"ESOL (logS)": -10.922232600000001,
"LogP": 2.1897,
"Molecular Weight": 456.56800000000015,
"QED": 0.506115134236062
} | C23H28N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(... |
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1 | {
"ESOL (logS)": -5.610422,
"LogP": 1.3819799999999993,
"Molecular Weight": 387.3830000000001,
"QED": 0.8133603163116069
} | C16H16F3N3O3S | ['[15*]C1(C#N)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1C[C@@H](S(=O)(=O)c2ccccc2[16*])CN1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@@H](S(=O)(=O)c2ccccc2[16*])CN1', ['6', '13']], ['[8*]C(F)(F)F', '[13*][C@@H]1C[C@@H](S(=O)(=O)c2ccccc2[16*])CN1', ['8', '16']]] |
O=C(CNC(=O)c1ccco1)NC1CCC2CCCCC2C1 | {
"ESOL (logS)": -5.922453000000001,
"LogP": 2.4845000000000006,
"Molecular Weight": 304.3900000000001,
"QED": 0.8974366249854866
} | C17H24N2O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[15*]C1CCC2CCCCC2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC2CCCCC2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccc(CNC(=O)Cn2nc(C)c(Cl)c2C)cc1O | {
"ESOL (logS)": -6.461318200000001,
"LogP": 2.18394,
"Molecular Weight": 323.78000000000003,
"QED": 0.8839626512158649
} | C15H18ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
Cc1ccncc1NC(=O)NC(C)CNc1ccccc1 | {
"ESOL (logS)": -6.804686200000001,
"LogP": 3.0121200000000012,
"Molecular Weight": 284.363,
"QED": 0.790409589779475
} | C16H20N4O | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2 | {
"ESOL (logS)": -10.186949200000004,
"LogP": 5.951300000000006,
"Molecular Weight": 422.52100000000013,
"QED": 0.5630583987300619
} | C26H30O5 | ['[3*]OC', '[16*]c1cc(O)c([16*])c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2', '[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[3*]OC', '[16*]c1cc(O)c([16*])c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2', ['3', '16']], ['[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1cc(O)c([16*])c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2', ['8', '16']]] |
O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1 | {
"ESOL (logS)": -7.854533600000002,
"LogP": 3.732700000000003,
"Molecular Weight": 380.473,
"QED": 0.6745446135241009
} | C20H20N4O2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCCC[C@@H]1[13*]', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCCC[C@@H]1[13*]', '[14*]c1csc([14*])n1', ['13', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)c1 | {
"ESOL (logS)": -10.574957000000005,
"LogP": 3.8461200000000026,
"Molecular Weight": 481.59700000000026,
"QED": 0.5548689636121216
} | C26H35N5O4 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC#Cc1cn([9*])nn1', '[8*]C[C@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', '[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#Cc1cn([9*])nn1', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[8*]C[C@H]([8*])C', '[4*]CC#Cc1cn([9... |
O=C(Nc1cccc(C(F)(F)F)c1)N1Cc2cncnc2C1 | {
"ESOL (logS)": -4.144383600000001,
"LogP": 3.043100000000001,
"Molecular Weight": 308.26300000000003,
"QED": 0.8806604502557878
} | C14H11F3N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1Cc2cncnc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2cncnc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C([O-])CCCCCCCNC(=O)c1ccccc1O.[Na+] | {
"ESOL (logS)": -6.848566600000002,
"LogP": -1.7834999999999979,
"Molecular Weight": 301.31800000000004,
"QED": 0.4166237985265609
} | C15H20NNaO4 | ['[4*]CCCCCCCC(=O)[O-]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCC(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12 | {
"ESOL (logS)": -20.926285199999995,
"LogP": 10.964999999999987,
"Molecular Weight": 777.7960000000003,
"QED": 0.08622665840051362
} | C48H42Cl2N4O2+2 | ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1', '[8*]C[n+]1ccc([16*])c2ccccc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[n+]1ccc([16*])c2ccccc21', '[5*]N([5*])C', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])c2ccccc21', ['5', '16']], ['[5*]N([5*])C', ... |
NC(N)=NCCC[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCCC(=O)NC1(C(=O)NCCC(=O)N[C@@H](CO)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CCCCCC1 | {
"ESOL (logS)": -20.88870079999999,
"LogP": -2.197600000000005,
"Molecular Weight": 1009.2239999999994,
"QED": 0.022642392626211875
} | C48H76N14O10 | ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@H](N)CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1([15*])CCCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[... | [['[1*]C(=O)[C@H](N)CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['1... |
Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | {
"ESOL (logS)": -9.759233200000004,
"LogP": 5.030220000000005,
"Molecular Weight": 436.4830000000001,
"QED": 0.31193267114904455
} | C25H25FN2O4 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[14*]c1noc2cc(F)ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(C(CNC(=O)C2CC2C)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.0838263999999995,
"LogP": 1.8406999999999996,
"Molecular Weight": 318.4170000000001,
"QED": 0.8694556310493826
} | C18H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[4*]CC([4*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(Cn1nc(-c2cccs2)oc1=O)NC(=O)CC(C)C | {
"ESOL (logS)": -8.1417826,
"LogP": 2.5057,
"Molecular Weight": 323.4180000000001,
"QED": 0.849073319142754
} | C15H21N3O3S | ['[4*]C(C[8*])CC', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])CC', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
OCC1(NCc2noc(-c3ccccc3)n2)Cc2ccccc2C1 | {
"ESOL (logS)": -6.554899000000001,
"LogP": 2.3560999999999996,
"Molecular Weight": 321.3800000000001,
"QED": 0.7546890625149885
} | C19H19N3O2 | ['[8*]CO', '[15*]C1([15*])Cc2ccccc2C1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[15*]C1([15*])Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CO', '[15*]C1([15*])Cc2ccccc2C1', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1oncc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"ESOL (logS)": -11.055147800000004,
"LogP": 4.302420000000003,
"Molecular Weight": 502.0360000000003,
"QED": 0.4468315545962909
} | C25H28ClN3O4S | ['[12*]S(=O)(=O)c1cnoc1C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnoc1C', ['5', '12']], ['[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(C)c2C)n1 | {
"ESOL (logS)": -6.618531000000001,
"LogP": 3.500460000000002,
"Molecular Weight": 313.42600000000004,
"QED": 0.6400865665504041
} | C17H19N3OS | ['[14*]c1nc(C)cc(C)c1C#N', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1cc(C)n(C)c1C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)n(C)c1C', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1 | {
"ESOL (logS)": -7.350783400000002,
"LogP": 3.1102000000000016,
"Molecular Weight": 362.47700000000015,
"QED": 0.7557771095067541
} | C22H26N4O | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', '[14*]c1cccc(N)n1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[14*]c1cccc(N)n1', '[16*]c1ccc([16*])c2ccccc12', ['14', '16']]] |
COC(=O)[C@H](CC(C)C)N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/N[C@@H](CC(C)C)C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21 | {
"ESOL (logS)": -17.747396400000007,
"LogP": 7.433640000000009,
"Molecular Weight": 772.9360000000001,
"QED": 0.08730434240654446
} | C44H56N2O10 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['4', '5']], ['[5*]N... |
CCC(=O)N1CCCC(C(=O)Nc2nc3c(C)cc(C)cc3s2)C1 | {
"ESOL (logS)": -6.0770528000000015,
"LogP": 3.5002400000000016,
"Molecular Weight": 345.46800000000013,
"QED": 0.9259294960319817
} | C18H23N3O2S | ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(C)cc(C)cc2s1'] | [['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COc1cc2c(cc1OC)CN(c1csc(Nc3cccc(SC)c3)n1)CC2 | {
"ESOL (logS)": -9.584876600000003,
"LogP": 5.188500000000004,
"Molecular Weight": 413.56800000000015,
"QED": 0.5614135274168721
} | C21H23N3O2S2 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC'] | [['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[5*]N1CCc2cc([16*])c([16*])cc2C1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1... |
COC(=O)c1cc(CN2CCC[C@H](c3nc(C)no3)C2)c[nH]1 | {
"ESOL (logS)": -5.4045316,
"LogP": 1.87232,
"Molecular Weight": 304.35,
"QED": 0.8681184643776021
} | C15H20N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c[nH]1', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
COc1ccccc1C(=O)c1cnc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1N | {
"ESOL (logS)": -9.7897446,
"LogP": 2.7047,
"Molecular Weight": 481.57800000000026,
"QED": 0.4702604462559403
} | C24H27N5O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', ... |
Cc1nc2c(s1)C(OC(=O)c1ccc3c(c1)[nH]c(=O)n3C)CCC2 | {
"ESOL (logS)": -4.792659200000003,
"LogP": 2.865920000000002,
"Molecular Weight": 343.4080000000002,
"QED": 0.725975252921551
} | C17H17N3O3S | ['[3*]OC1CCCc2nc(C)sc21', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)n2C'] | [['[1*]C([6*])=O', '[3*]OC1CCCc2nc(C)sc21', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)n2C', ['6', '16']]] |
O=C(Nc1ccccc1NC(=O)c1ccc(Cl)o1)OCC1CCN(c2ccncc2)CC1 | {
"ESOL (logS)": -9.751068800000002,
"LogP": 5.045400000000003,
"Molecular Weight": 454.91400000000027,
"QED": 0.5408966076222353
} | C23H23ClN4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)o1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccncc1', ['5', ... |
COc1cccc(-c2ocnc2C(=O)Nc2c(C)cccc2C)c1 | {
"ESOL (logS)": -7.1268410000000015,
"LogP": 4.2193400000000025,
"Molecular Weight": 322.36400000000003,
"QED": 0.7808763643988121
} | C19H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C | {
"ESOL (logS)": -6.393864000000001,
"LogP": 3.325140000000002,
"Molecular Weight": 284.35900000000004,
"QED": 0.8459311778401222
} | C17H20N2O2 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncsc1C(=O)N1CCCC(c2noc(C(C)C)n2)C1 | {
"ESOL (logS)": -5.526555200000001,
"LogP": 2.9777200000000015,
"Molecular Weight": 320.418,
"QED": 0.8690891963481779
} | C15H20N4O2S | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CSC(Cc2ccccc2)N1 | {
"ESOL (logS)": -7.682587000000002,
"LogP": 4.470100000000003,
"Molecular Weight": 386.52000000000004,
"QED": 0.5436878236221131
} | C24H22N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', '[13*]C1N[C@H]([13*])CS1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1N[C@H]([13*])CS1', ['6', '13']], ['[8*]C[8*]', '[13*]C1N[C@H]([13*])CS1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CC[NH+]1CCN(c2ncccc2F)CC1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.478746800000001,
"LogP": 1.6078000000000001,
"Molecular Weight": 363.84400000000005,
"QED": 0.8482049297715778
} | C18H21ClFN4O+ | ['[1*]C(=O)CC[4*]', '[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccc1F', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccc1F', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Cn1c(-c2ccc(-n3ccnc3S(C)(=O)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1 | {
"ESOL (logS)": -9.247350400000006,
"LogP": 4.848100000000004,
"Molecular Weight": 502.42700000000025,
"QED": 0.3898825246335979
} | C23H21Cl2N5O2S | ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1ccnc1S(C)(=O)=O', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1ccnc1S(C)(=O)=O', '[16*]c1ccc([16*])c(Cl)c1', ['9', '16']], ['[14*]c1nnc([14*])n1C', '[15*]C1([15*])CCC1', ['14', '15']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CCN(CC)CC1CN(Cc2ccc(C)s2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.992332800000003,
"LogP": 4.493420000000003,
"Molecular Weight": 560.5610000000003,
"QED": 0.5025729764829526
} | C22H30F6N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', '[4*]C[8*]', '[14*]c1ccc(C)s1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', ['8', '15']]] |
O=c1c2ccccc2oc2cc(OCCCCN3CCCC3)cc(O)c12 | {
"ESOL (logS)": -8.536349600000001,
"LogP": 3.906600000000004,
"Molecular Weight": 353.4180000000001,
"QED": 0.5377031454613291
} | C21H23NO4 | ['[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
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