smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -7.400050400000002,
"LogP": 4.313500000000002,
"Molecular Weight": 346.217,
"QED": 0.7394410542089911
} | C17H13Cl2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1ccc(O)c2ccccc12 | {
"ESOL (logS)": -2.5125366,
"LogP": 1.6442999999999999,
"Molecular Weight": 187.19799999999998,
"QED": 0.7124288956417921
} | C11H9NO2 | ['[6*]C(N)=O', '[16*]c1ccc(O)c2ccccc12'] | [['[6*]C(N)=O', '[16*]c1ccc(O)c2ccccc12', ['6', '16']]] |
CC(NC(=O)C(C)N1CCN(c2ncccn2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.4231816,
"LogP": 1.864499999999999,
"Molecular Weight": 339.4430000000001,
"QED": 0.900953277708129
} | C19H25N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Nc1ccc(C(=O)NCc2cccnc2)c(Cl)c1 | {
"ESOL (logS)": -4.7683504,
"LogP": 2.2472000000000003,
"Molecular Weight": 261.71200000000005,
"QED": 0.8329602547679088
} | C13H12ClN3O | ['[16*]c1ccc(N)cc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)[C@H](C)O)cc21 | {
"ESOL (logS)": -9.257586,
"LogP": 3.3374000000000006,
"Molecular Weight": 429.5200000000002,
"QED": 0.42053920049526294
} | C26H27N3O3 | ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H](C)O'] | [['[1*]C(=O)[C@H](C)O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8',... |
Clc1ccccc1-c1cc(NCCN2CCOCC2)ncn1 | {
"ESOL (logS)": -6.721502600000001,
"LogP": 2.5411,
"Molecular Weight": 318.80800000000005,
"QED": 0.9178442423340041
} | C16H19ClN4O | ['[16*]c1ccccc1Cl', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(=O)c1ccc(-c2nc3cccnc3[nH]2)cc1 | {
"ESOL (logS)": -4.3083494,
"LogP": 2.8274999999999997,
"Molecular Weight": 237.26200000000003,
"QED": 0.6970438865095935
} | C14H11N3O | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cccnc2[nH]1'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2cccnc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)(NC(=O)c1ccc(N2CCNC2=O)cc1)c1nccs1 | {
"ESOL (logS)": -6.998105000000001,
"LogP": 2.727900000000001,
"Molecular Weight": 344.44,
"QED": 0.8756912681684195
} | C17H20N4O2S | ['[4*]C([8*])(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])(C)CC', '[14*]c1nccs1', ['8', '14']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 | {
"ESOL (logS)": -9.533161000000002,
"LogP": 4.771620000000003,
"Molecular Weight": 436.9420000000001,
"QED": 0.5823827115474501
} | C19H17ClN2O4S2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=S1(=O)C2CC3C=CC2(O3)C(O)C(Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.428189600000001,
"LogP": 3.2891000000000012,
"Molecular Weight": 465.4930000000001,
"QED": 0.7042252533975069
} | C23H22F3NO4S | ['[5*]N1C([13*])C(O)C23C=CC(CC2S1(=O)=O)O3', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1C([13*])C(O)C23C=CC(CC2S1(=O)=O)O3', ['4', '5']], ['[8*]C[8*]', '[5*]N1C([13*])C(O)C23C=CC(CC2S1(=O)=O)O3', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCOc1ccccc1C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1 | {
"ESOL (logS)": -9.0978138,
"LogP": 3.669500000000003,
"Molecular Weight": 327.424,
"QED": 0.8439606404228598
} | C20H25NO3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*][C@@H](C)[C@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H](C)[C@H]([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*][C@@H](C)[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c(Cl)c1 | {
"ESOL (logS)": -5.817888600000001,
"LogP": 2.1206199999999997,
"Molecular Weight": 345.7900000000001,
"QED": 0.7848760703645852
} | C16H16ClN5O2 | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
O=C(NCCCNC(=O)c1cccc2ccccc12)c1cccs1 | {
"ESOL (logS)": -8.2225344,
"LogP": 3.451200000000002,
"Molecular Weight": 338.4320000000001,
"QED": 0.6764355872427384
} | C19H18N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
NS(=O)(=O)c1cccnc1Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -4.535708999999999,
"LogP": 1.7508,
"Molecular Weight": 285.275,
"QED": 0.8993410284732759
} | C11H9F2N3O2S | ['[14*]c1ncccc1S(N)(=O)=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C | {
"ESOL (logS)": -6.988870200000003,
"LogP": 4.873020000000004,
"Molecular Weight": 342.398,
"QED": 0.39348577435803606
} | C22H18N2O2 | ['[8*]CC', '[14*]c1nc2ccccc2c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1C', ['6', '16']], ['[8*]CC', '[14*]c1nc2ccccc2c([16*])c1C', ['8', '14']]] |
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1 | {
"ESOL (logS)": -9.265051200000002,
"LogP": 3.7237000000000027,
"Molecular Weight": 391.4710000000002,
"QED": 0.32458167326050213
} | C23H25N3O3 | ['[6*]C(=O)O', '[15*][C@@H]1CNC[C@H]([15*])C1', '[8*]CCN/N=C/c1ccc([14*])o1', '[16*]c1cccc2ccccc12'] | [['[6*]C(=O)O', '[15*][C@@H]1CNC[C@H]([15*])C1', ['6', '15']], ['[8*]CCN/N=C/c1ccc([14*])o1', '[15*][C@@H]1CNC[C@H]([15*])C1', ['8', '15']], ['[8*]CCN/N=C/c1ccc([14*])o1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
CC1CCN(C(=O)Nc2nc3ccccc3s2)CC1 | {
"ESOL (logS)": -4.266200400000002,
"LogP": 3.560100000000002,
"Molecular Weight": 275.37700000000007,
"QED": 0.8645600432534893
} | C14H17N3OS | ['[5*]N1CCC(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
CN(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -6.5013656000000015,
"LogP": 3.0323800000000016,
"Molecular Weight": 320.80100000000004,
"QED": 0.8695638820264348
} | C15H13ClN2O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCn1ncnc1-c1ccc(C(N)=O)c(Cl)c1 | {
"ESOL (logS)": -5.4389012,
"LogP": 2.1074,
"Molecular Weight": 264.71599999999995,
"QED": 0.9190181768602476
} | C12H13ClN4O | ['[8*]CCC', '[9*]n1ncnc1[14*]', '[16*]c1ccc([16*])c(Cl)c1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CCC', '[9*]n1ncnc1[14*]', ['8', '9']], ['[9*]n1ncnc1[14*]', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
CCNC1=NN=C(c2ccc(NC(=O)CC)cc2)CS1 | {
"ESOL (logS)": -5.6828754,
"LogP": 2.4515000000000002,
"Molecular Weight": 290.39200000000005,
"QED": 0.8948688663617942
} | C14H18N4OS | ['[4*]CC', '[5*]NC1=NN=C(c2ccc([16*])cc2)CS1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]NC1=NN=C(c2ccc([16*])cc2)CS1', ['4', '5']], ['[5*]N[5*]', '[5*]NC1=NN=C(c2ccc([16*])cc2)CS1', ['5', '16']]] |
O=C(OC1CCC1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.0062318,
"LogP": 2.325500000000001,
"Molecular Weight": 323.414,
"QED": 0.7978482398705986
} | C16H21NO4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCC1', '[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']]] |
N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(C#N)cc(C#N)c3)CC2)C1 | {
"ESOL (logS)": -8.292280800000004,
"LogP": 3.2708200000000023,
"Molecular Weight": 540.5910000000002,
"QED": 0.4026395095941044
} | C30H24N10O | ['[8*]CC#N', '[5*]N1CC([15*])([15*])C1', '[9*]n1cc([16*])cn1', '[16*]c1c(C#N)cnc2[nH]ccc12', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C#N)cc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CC([15*])([15*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C#N)cc(C#N)c1', ['6', '16']], ['[8*]CC#N', '[5*]N1CC([15*])([15*])C1', ['8', '15']], ['[9*]n1cc([16*])cn1', '[5*]N1CC([15*])([15*])C1', ['9', '15']], ['[9*]n1cc([16*])cn1... |
CCOc1cc(C(=O)N(C)C)ccc1NCc1ccnn1C | {
"ESOL (logS)": -7.1023445999999995,
"LogP": 2.1327,
"Molecular Weight": 302.37800000000004,
"QED": 0.8878626119412095
} | C16H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[1... |
O=C(C[C@@H]1C[C@@H](O)C[C@H](c2ccccc2)O1)c1ccccc1 | {
"ESOL (logS)": -6.604047200000002,
"LogP": 3.540600000000002,
"Molecular Weight": 296.36600000000004,
"QED": 0.877812687480421
} | C19H20O3 | ['[6*]C(=O)C[8*]', '[13*][C@@H]1C[C@@H](O)C[C@H]([13*])O1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[13*][C@@H]1C[C@@H](O)C[C@H]([13*])O1', ['8', '13']], ['[13*][C@@H]1C[C@@H](O)C[C@H]([13*])O1', '[16*]c1ccccc1', ['13', '16']]] |
CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C)C(C)=O | {
"ESOL (logS)": -8.523272600000002,
"LogP": 4.477200000000004,
"Molecular Weight": 391.3930000000001,
"QED": 0.6444536533645348
} | C20H20F3N3O2 | ['[8*]CC', '[14*]c1nc2c([16*])cccn2c1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccn2c1[14*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc2c([16*])cccn2c1[14*]', ['5', '14']], ['[8*]CC', '[14*]c1nc2c([16*])cccn2c1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1ccccc1Cn1c(C(=O)Nc2ccn(C)n2)cc2occc21 | {
"ESOL (logS)": -6.7305464000000015,
"LogP": 3.5768200000000023,
"Molecular Weight": 334.3790000000001,
"QED": 0.6202740114780233
} | C19H18N4O2 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1c([14*])cc2occc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2occc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2occc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccc(C(=O)CCC(=O)Nc2ccc(CC(N)=O)cc2)s1 | {
"ESOL (logS)": -8.3646654,
"LogP": 2.6859200000000003,
"Molecular Weight": 330.40900000000005,
"QED": 0.7649141640722078
} | C17H18N2O3S | ['[14*]c1ccc(C)s1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC(N)=O'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1c2ccsc2CCN1C(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -4.6517496000000005,
"LogP": 3.7858000000000027,
"Molecular Weight": 293.33799999999997,
"QED": 0.7831818774103272
} | C15H13F2NOS | ['[5*]N1CCc2sccc2C1C', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Cc1nnc(NC(=O)C2CC(=O)c3ccccc32)s1 | {
"ESOL (logS)": -3.9763539999999997,
"LogP": 2.15522,
"Molecular Weight": 273.31699999999995,
"QED": 0.9096802419375561
} | C13H11N3O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)c2ccccc21'] | [['[1*]C(=O)C1CC(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']]] |
Cc1csc(CNC(=O)c2cccnc2N2CCCC2)n1 | {
"ESOL (logS)": -5.776232200000001,
"LogP": 2.3767200000000006,
"Molecular Weight": 302.40300000000013,
"QED": 0.941822238970934
} | C15H18N4OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
Cc1occc1CNc1ccc(S(N)(=O)=O)cc1C(F)(F)F | {
"ESOL (logS)": -6.2825594,
"LogP": 2.866320000000001,
"Molecular Weight": 334.319,
"QED": 0.9001730389248376
} | C13H13F3N2O3S | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['8', '16']]] |
NC1=N[C@@H](COc2cccc(Cl)c2)CO1 | {
"ESOL (logS)": -4.0376596,
"LogP": 1.4323,
"Molecular Weight": 226.66299999999998,
"QED": 0.8485133053596297
} | C10H11ClN2O2 | ['[13*][C@H]1COC(N)=N1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1COC(N)=N1', ['8', '13']]] |
CC(=O)NCCNC(=O)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -5.9699086,
"LogP": 1.3754999999999995,
"Molecular Weight": 305.3780000000001,
"QED": 0.8073661589180376
} | C16H23N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
NC(=O)c1cccc(NC(=O)CSc2ccccc2Cl)c1 | {
"ESOL (logS)": -7.195877200000001,
"LogP": 3.1697000000000006,
"Molecular Weight": 320.80100000000004,
"QED": 0.8310891747004846
} | C15H13ClN2O2S | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[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']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 | {
"ESOL (logS)": -6.2983334000000015,
"LogP": 4.160700000000003,
"Molecular Weight": 303.40200000000004,
"QED": 0.8529738656868913
} | C18H25NO3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | {
"ESOL (logS)": -7.4891552,
"LogP": 1.7770999999999997,
"Molecular Weight": 443.48100000000017,
"QED": 0.4578255567800925
} | C21H21N3O6S | ['[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])/N=C/c1ccco1', '[16*]c1ccc(O)cc1', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([8*])/N=C/c1ccco1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['6', '13']], ['[1*]C(=O)[C@@H]([8*])/N=C/c1ccco1', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 | {
"ESOL (logS)": -7.148156400000001,
"LogP": 3.267000000000002,
"Molecular Weight": 422.57200000000006,
"QED": 0.741276329100709
} | C20H26N2O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1/C(=N/C(=O)C[8*])S[C@H]2CS(=O)(=O)C[C@@H]21', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1/C(=N/C(=O)C[8*])S[C@H]2CS(=O)(=O)C[C@@H]21', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1/C(=N/C(=O)C[8*])S[C@H]2CS(=O)(=O)C[C@@H]21', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1ccc(Cl)cc1N1CCN(CCc2ccc(COc3ccc4c(c3)CCCC4)cc2)CC1.Cl | {
"ESOL (logS)": -12.335943000000007,
"LogP": 6.892720000000008,
"Molecular Weight": 511.53700000000043,
"QED": 0.3435475725347283
} | C30H36Cl2N2O | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)CNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 | {
"ESOL (logS)": -9.787313000000003,
"LogP": 5.411000000000006,
"Molecular Weight": 412.9650000000001,
"QED": 0.5055764346701618
} | C23H29ClN4O | ['[4*]CC(C)(C)C', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(Cl)c(O)c1', '[16*]c1ccncc1'] | [['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(Cl)c(O)c1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cc([C@@H](C)Oc2cc(F)ccc2Nc2ncnc3cc(N=S4(=O)CCCC4)cc(Cl)c23)on1 | {
"ESOL (logS)": -10.977428200000006,
"LogP": 6.495620000000005,
"Molecular Weight": 515.9980000000004,
"QED": 0.31253428635351527
} | C24H23ClFN5O3S | ['[14*]c1cc(C)no1', '[4*][C@@H]([8*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[14*]c1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*][C@@H]([8*])C', '[14*]c1cc(C)no1', ['8', '14']]] |
COc1ccccc1CNc1nc(NCCOc2ccccc2)c2sccc2n1 | {
"ESOL (logS)": -11.452195200000002,
"LogP": 4.802900000000004,
"Molecular Weight": 406.511,
"QED": 0.3891738159641525
} | C22H22N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5',... |
NC(=O)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1 | {
"ESOL (logS)": -6.993063,
"LogP": 3.4945000000000013,
"Molecular Weight": 374.44000000000005,
"QED": 0.6321343370202767
} | C23H22N2O3 | ['[6*]C(N)=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
COc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1OC | {
"ESOL (logS)": -7.377800800000001,
"LogP": 1.2672200000000005,
"Molecular Weight": 347.3310000000001,
"QED": 0.45721217774687495
} | C15H17N5O5 | ['[3*]OC', '[8*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[9*]n1c([N+](=O)[O-])cnc1C', '[3*]OC'] | [['[3*]OC', '[8*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[8*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
CC1(COCc2ccc(Oc3ccccc3)cc2)Cn2c([N+](=O)[O-])cnc2S1 | {
"ESOL (logS)": -9.961051200000004,
"LogP": 4.664800000000003,
"Molecular Weight": 397.45600000000013,
"QED": 0.42592329015611996
} | C20H19N3O4S | ['[13*]C1(C)Cn2c([N+](=O)[O-])cnc2S1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1(C)Cn2c([N+](=O)[O-])cnc2S1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCc1nc(CNc2cccc(N3CCOC3=O)c2C)cs1 | {
"ESOL (logS)": -8.441747800000002,
"LogP": 3.9727200000000034,
"Molecular Weight": 331.44100000000003,
"QED": 0.8699277359574041
} | C17H21N3O2S | ['[8*]CCC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[10*]N1CCOC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1C', ['10', '16']]] |
CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(O)C3)cc2)s1 | {
"ESOL (logS)": -12.518100000000006,
"LogP": 4.984120000000005,
"Molecular Weight": 570.6620000000004,
"QED": 0.33526229978272437
} | C29H32F2N4O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1Cc2ccc([16*])cc2C(O)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1Cc2ccc([16*])cc2C(O)C1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1Cc2ccc([16*])cc2C(O)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c... |
O=C(C1CCC2C(CCN2Cc2cccs2)O1)N1CCOCC1 | {
"ESOL (logS)": -4.905177400000001,
"LogP": 1.7288000000000001,
"Molecular Weight": 336.45700000000016,
"QED": 0.8429954024066633
} | C17H24N2O3S | ['[1*]C([6*])=O', '[5*]N1CCC2OC([13*])CCC21', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2OC([13*])CCC21', ['6', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(Nn1cc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O)c1cnccn1 | {
"ESOL (logS)": -6.5891676000000015,
"LogP": 2.7059000000000006,
"Molecular Weight": 421.3630000000001,
"QED": 0.5271396864639163
} | C21H13F2N5O3 | ['[6*]C(=O)Nn1cc([16*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[6*]C(=O)Nn1cc([16*])c2ccccc2c1=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[6*]C(=O)Nn1cc([16*])c2ccccc2c1=O', ['6', '16']]] |
CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@H]1C | {
"ESOL (logS)": -9.156646600000002,
"LogP": 2.7990000000000004,
"Molecular Weight": 478.59300000000025,
"QED": 0.4854372694866801
} | C27H34N4O4 | ['[5*]NC', '[4*]C[8*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', '[8*][C@H](C)CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2ccc([16*])cc2C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2ccc([16*])cc2C1=O', ['8... |
Cc1ccnc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c1 | {
"ESOL (logS)": -4.7892396,
"LogP": 1.56172,
"Molecular Weight": 345.3800000000001,
"QED": 0.9105239324125163
} | C16H15N3O4S | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
Cc1ccc(N2CC(CNC(=O)c3cccs3)CC2=O)cc1 | {
"ESOL (logS)": -6.274176600000002,
"LogP": 2.8394200000000014,
"Molecular Weight": 314.41000000000014,
"QED": 0.943184277032945
} | C17H18N2O2S | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COCCNC(=O)NCc1ccccc1COC | {
"ESOL (logS)": -7.0598648,
"LogP": 1.2785999999999995,
"Molecular Weight": 252.31399999999996,
"QED": 0.7186216064996055
} | C13H20N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]OC'] | [['[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*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
CC(=O)N1CCN(c2nc3c(Cl)c(C)nn3c3ccccc23)CC1 | {
"ESOL (logS)": -3.9647482000000007,
"LogP": 2.5128200000000005,
"Molecular Weight": 343.81800000000015,
"QED": 0.6809909386647268
} | C17H18ClN5O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(Cl)c(C)nn2c2ccccc12'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(Cl)c(C)nn2c2ccccc12', ['5', '14']]] |
C/N=C(/S)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -6.025915600000001,
"LogP": 4.192100000000001,
"Molecular Weight": 386.2730000000001,
"QED": 0.20703099553128956
} | C13H8F6N2O3S | ['[13*]C1([13*])C=C(/C(S)=N\\C)c2cc([N+](=O)[O-])ccc2O1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*]C1([13*])C=C(/C(S)=N\\C)c2cc([N+](=O)[O-])ccc2O1', ['8', '13']], ['[8*]C(F)(F)F', '[13*]C1([13*])C=C(/C(S)=N\\C)c2cc([N+](=O)[O-])ccc2O1', ['8', '13']]] |
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)nc2n1 | {
"ESOL (logS)": -8.175096600000002,
"LogP": 3.028500000000001,
"Molecular Weight": 535.6680000000002,
"QED": 0.490407920178771
} | C29H38FN7O2 | ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccc(F)c([16*])c1', ['14'... |
C[C@H](Nc1ccccc1[N+](=O)[O-])C(=O)N(C)C | {
"ESOL (logS)": -4.8755478,
"LogP": 1.4833999999999998,
"Molecular Weight": 237.25899999999993,
"QED": 0.6354060823406994
} | C11H15N3O3 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']]] |
O=C1Nc2cc(F)ccc2C1NCCc1cccs1 | {
"ESOL (logS)": -5.8922842,
"LogP": 2.7127000000000008,
"Molecular Weight": 276.33599999999996,
"QED": 0.9012055001012291
} | C14H13FN2OS | ['[5*]NC1C(=O)Nc2cc(F)ccc21', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]NC1C(=O)Nc2cc(F)ccc21', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.2398258,
"LogP": 2.450400000000001,
"Molecular Weight": 348.39899999999994,
"QED": 0.9214474980616637
} | C17H17FN2O3S | ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
O=C(Nc1ccc(-n2cccn2)cc1)c1c(F)cccc1Cl | {
"ESOL (logS)": -6.22133,
"LogP": 3.9171000000000014,
"Molecular Weight": 315.735,
"QED": 0.7960671214311618
} | C16H11ClFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC1CCC(NC(=O)CNC(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.5773006,
"LogP": 2.1727999999999996,
"Molecular Weight": 280.3930000000001,
"QED": 0.8877936586761183
} | C14H20N2O2S | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[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*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=C(c1n[nH]c2ccccc12)N1CCC(OCCc2ccccc2)CC1 | {
"ESOL (logS)": -7.601374800000002,
"LogP": 3.426800000000002,
"Molecular Weight": 349.434,
"QED": 0.7676797707543617
} | C21H23N3O2 | ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C(=O)Nc1ccc(C)cc1)n1nc(C)c2c(C)onc2c1=O | {
"ESOL (logS)": -6.275097400000002,
"LogP": 2.899560000000001,
"Molecular Weight": 340.3830000000001,
"QED": 0.7884915062824642
} | C18H20N4O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1ccc(C)cc1', '[9*]n1nc(C)c2c(C)onc2c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1nc(C)c2c(C)onc2c1=O', ['8', '9']]] |
CCCOc1c(Cl)cc(C(=O)N2CCCC2)cc1OCC | {
"ESOL (logS)": -8.386220800000002,
"LogP": 3.763500000000003,
"Molecular Weight": 311.809,
"QED": 0.8025848841441361
} | C16H22ClNO3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
Nc1nonc1C(=O)NCCNC(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -5.4629764000000005,
"LogP": 0.7141999999999988,
"Molecular Weight": 333.3920000000001,
"QED": 0.6820955058859536
} | C16H23N5O3 | ['[14*]c1nonc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
O=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)NCc1ccco1 | {
"ESOL (logS)": -6.7798724,
"LogP": 2.1879,
"Molecular Weight": 353.4670000000001,
"QED": 0.7386221156568274
} | C20H21N2O2S+ | ['[1*]C(=O)C[4*]', '[5*][NH+]1CCc2sccc2[C@H]1c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCc2sccc2[C@H]1c1ccccc1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)[C@](C)(O)CC2=O | {
"ESOL (logS)": -3.9415842,
"LogP": 2.0838,
"Molecular Weight": 264.32099999999997,
"QED": 0.748788401494076
} | C15H20O4 | ['C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)[C@](C)(O)CC2=O'] | [] |
Cc1cccn2c(=O)c3cc(C(=O)O)c(=N)n(CCc4ccccc4)c3nc12 | {
"ESOL (logS)": -6.0914137,
"LogP": 2.3779900000000005,
"Molecular Weight": 374.40000000000015,
"QED": 0.535676324295498
} | C21H18N4O3 | ['[9*]n1c(=N)c([16*])cc2c(=O)n3cccc(C)c3nc21', '[6*]C(=O)O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1c(=N)c([16*])cc2c(=O)n3cccc(C)c3nc21', ['6', '16']], ['[8*]CC[8*]', '[9*]n1c(=N)c([16*])cc2c(=O)n3cccc(C)c3nc21', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2ccno2)ccc1S(=O)(=O)N1CCCCC1C | {
"ESOL (logS)": -6.391139600000002,
"LogP": 2.9133000000000013,
"Molecular Weight": 336.4130000000002,
"QED": 0.8581819687814496
} | C16H20N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', '[14*]c1ccno1', '[5*]N1CCCCC1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '12']], ['[14*]c1ccno1', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['14', '16']]] |
Cc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)s1 | {
"ESOL (logS)": -5.432854200000001,
"LogP": 2.6531200000000013,
"Molecular Weight": 306.35300000000007,
"QED": 0.8569662432312398
} | C13H17F3N2OS | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CNC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -5.719786000000002,
"LogP": 3.238800000000002,
"Molecular Weight": 314.41000000000014,
"QED": 0.9135154019589566
} | C17H18N2O2S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']]] |
COc1ncc(-c2nc3c(n2C(C)C)C([C@H]2CC[C@H](C)CC2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 | {
"ESOL (logS)": -11.116729600000006,
"LogP": 6.427820000000008,
"Molecular Weight": 524.0650000000003,
"QED": 0.370104672848905
} | C28H34ClN5O3 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[9*]n1c([14*])nc2c1C([C@H]1CC[C@H](C)CC1)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)ccc1C', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[8*]C(C)C', '[9*]n1c([14*])nc2c1C([C@H]1CC[C@H](C)CC1)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])nc2c1C([C@H]1CC[C@H](C)CC1)N([10*])C2=O', '[16*]c1cc(Cl)ccc1C', ['10', '16']], ['[9*]n1c([14*])nc2c1C([C@H]... |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N... | {
"ESOL (logS)": -64.88564880000001,
"LogP": -5.912999999999913,
"Molecular Weight": 2614.9739999999942,
"QED": 0.009588441440680646
} | C123H172N30O32S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]... |
O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCCO2)cc1 | {
"ESOL (logS)": -6.4427324000000015,
"LogP": 3.1628000000000016,
"Molecular Weight": 319.38200000000006,
"QED": 0.8634367469899901
} | C16H17NO4S | ['[7*]=C1SC(O)=NC1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=C1SC(O)=NC1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
COc1ccc(CNC(=O)Cc2ccc(OC(F)F)cc2)cc1 | {
"ESOL (logS)": -8.736167600000002,
"LogP": 3.1555000000000017,
"Molecular Weight": 321.323,
"QED": 0.852017357173898
} | C17H17F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCCC1C3 | {
"ESOL (logS)": -7.241922800000003,
"LogP": 4.929400000000005,
"Molecular Weight": 377.4840000000002,
"QED": 0.605786428949792
} | C24H27NO3 | ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CN1CCCCC1C3', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CN1CCCCC1C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CN1CCCCC1C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CN1CCCCC1C3', ['3', '16']]] |
N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -3.1712887999999997,
"LogP": 0.14906000000000008,
"Molecular Weight": 249.255,
"QED": 0.5807244185261055
} | C9H7N5O2S | ['N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1'] | [] |
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N(C)C)c1=O | {
"ESOL (logS)": -6.085672400000002,
"LogP": 0.7109000000000008,
"Molecular Weight": 423.51700000000017,
"QED": 0.7152875878288547
} | C23H29N5O3 | ['[8*]CC#CC', '[9*]n1c([14*])cc(=O)n([9*])c1=O', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])cc(=O)n([9*])c1=O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC#CC', '[9*]n1c([14*])cc(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c... |
COC(=O)c1cccc(N[C@H]2CCC[C@@H]2SC)n1 | {
"ESOL (logS)": -5.6709152,
"LogP": 2.5642000000000005,
"Molecular Weight": 266.36599999999993,
"QED": 0.8488101037448853
} | C13H18N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[11*]SC', '[15*][C@H]1CCC[C@@H]1[15*]', ['11', '15']]] |
C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1F)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -7.835600000000002,
"LogP": 3.8251000000000026,
"Molecular Weight": 357.38500000000016,
"QED": 0.6518291826498632
} | C19H20FN3O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1F', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1F', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCC(O)c1ccc(Cl)cc1Cl)C1CCCO1 | {
"ESOL (logS)": -5.818732600000001,
"LogP": 2.322,
"Molecular Weight": 304.1730000000001,
"QED": 0.8972976437710257
} | C13H15Cl2NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1Cl', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC[C@@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc2c(c1)CC(=O)N2C | {
"ESOL (logS)": -8.5054624,
"LogP": 2.5513000000000003,
"Molecular Weight": 345.5070000000001,
"QED": 0.7463379300812351
} | C21H33N2O2+ | ['[4*][C@@H]([8*])CC', '[5*][NH2+][5*]', '[4*]CCC[8*]', '[15*][C@H]1CCCC[C@@H]1O', '[16*]c1ccc2c(c1)CC(=O)N2C'] | [['[4*][C@@H]([8*])CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[8*]', '[15*][C@H]1CCCC[C@@H]1O', ['8', '15']], ['[4*][C@@H]([8*])CC', '[16*]c1ccc2c(c1)CC(=O)N2C', ['8', '16']]] |
COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CCNc4ccnc5cc(Cl)ccc45)nn3)c(OC)c2)cc1OC | {
"ESOL (logS)": -16.292866000000004,
"LogP": 6.092700000000006,
"Molecular Weight": 600.0750000000002,
"QED": 0.12687806242393537
} | C32H30ClN5O5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5... |
O=c1c(-c2ccc3nccnc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12 | {
"ESOL (logS)": -9.589566200000004,
"LogP": 5.723900000000004,
"Molecular Weight": 500.5660000000003,
"QED": 0.2785851763016352
} | C29H24N8O | ['[14*]c1nn2c(=O)c([16*])c([14*])[nH]c2c1C1=CCCCC1', '[16*]c1ccc2nccnc2c1', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nn2c(=O)c([16*])c([14*])[nH]c2c1C1=CCCCC1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[14*]c1nn2c(=O)c([16*])c([14*])[nH]c2c1C1=CCCCC1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nn2c(=O)c([16*])c([14*])[nH]c2c1C1=CCCCC1', '[16*]c1ccc2nccnc2c1', ['16', '16']]] |
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)ccc(OC)c12 | {
"ESOL (logS)": -10.423221600000003,
"LogP": 4.033600000000003,
"Molecular Weight": 427.42800000000017,
"QED": 0.25278385126580255
} | C23H22FNO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])O', '[6*]C(=O)C=[7*]', '[9*]n1cc([16*])c2c([16*])ccc([16*])c21', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(=[7*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[9*]n1cc([16*])c2c([16*])ccc([16*])c21', ['3', '16']], ['[3*]OC', '[9*]n1cc([16*])c2c([16*])ccc([16*])c21', ['3', '16']], ['[6*]C(=O)C=[7*]', '[9*]n1cc([16*])c2c([16*])ccc([16*])c21', ['6', '16']], ['[1*]C(=O)C(=[7*])O', ... |
COc1cccc(NC(=O)N2CCCC(C(=O)NCCC(C)C)C2)c1 | {
"ESOL (logS)": -8.058127800000001,
"LogP": 3.1014000000000017,
"Molecular Weight": 347.4590000000001,
"QED": 0.8305574485404678
} | C19H29N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*... |
COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc2c1 | {
"ESOL (logS)": -9.850652800000002,
"LogP": 5.173700000000004,
"Molecular Weight": 457.93900000000025,
"QED": 0.3879143944138719
} | C22H20ClN3O4S | ['[3*]OC', '[16*]c1ccc2c([16*])c3ccc(Cl)cc3nc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c([16*])c3ccc(Cl)cc3nc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc(Cl)cc3nc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc... |
Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1 | {
"ESOL (logS)": -3.878772400000001,
"LogP": 2.696620000000001,
"Molecular Weight": 279.339,
"QED": 0.5852702445497739
} | C18H17NO2 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)C2C(C1=O)C1C=CC2C12CC2'] | [['[10*]N1C(=O)C2C(C1=O)C1C=CC2C12CC2', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)cc1 | {
"ESOL (logS)": -9.505635400000003,
"LogP": 4.909400000000003,
"Molecular Weight": 407.857,
"QED": 0.47583783193335183
} | C22H18ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2cc(Cl)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C(=O)NC(C)c2nc3ccccc3o2)c(C)o1 | {
"ESOL (logS)": -5.715796200000001,
"LogP": 3.528640000000002,
"Molecular Weight": 284.31500000000005,
"QED": 0.7985084731904767
} | C16H16N2O3 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
Cc1c(Br)cnc(N)c1Br | {
"ESOL (logS)": -2.8640518000000004,
"LogP": 2.49722,
"Molecular Weight": 265.93600000000004,
"QED": 0.7829788574447981
} | C6H6Br2N2 | ['Cc1c(Br)cnc(N)c1Br'] | [] |
CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -11.900486200000003,
"LogP": 2.608400000000001,
"Molecular Weight": 603.7410000000002,
"QED": 0.28059999522260215
} | C33H37N3O6S | ['[5*]N1CSC(C)(C)C1[13*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O'] | [['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)C1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5... |
Cc1nc(C(=O)N2CC(C)OCC2C)nn1-c1ccccc1Cl | {
"ESOL (logS)": -4.627271,
"LogP": 2.4785200000000005,
"Molecular Weight": 334.807,
"QED": 0.8462010425772464
} | C16H19ClN4O2 | ['[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccccc1Cl', ['9', '16']]] |
CSc1cccc(NC(=O)C(C)n2sc3ccccc3c2=O)c1 | {
"ESOL (logS)": -7.049956200000002,
"LogP": 3.984600000000003,
"Molecular Weight": 344.46100000000007,
"QED": 0.7283379744283942
} | C17H16N2O2S2 | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1sc2ccccc2c1=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1sc2ccccc2c1=O', ['8', '9']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1 | {
"ESOL (logS)": -11.034120100000003,
"LogP": 5.557170000000005,
"Molecular Weight": 458.5650000000001,
"QED": 0.24748504919481368
} | C30H26N4O | ['[16*]c1ccc2ccc(C(=N)N)cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccc(C(=N)N)cc2c1', ['8', '16']]] |
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 | {
"ESOL (logS)": -10.263353600000006,
"LogP": 6.745600000000004,
"Molecular Weight": 473.48800000000017,
"QED": 0.28876658863748395
} | C29H19N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2ccccc... |
COc1cc(C(=O)Nc2ccc(O)cc2)cc(OC)c1OC | {
"ESOL (logS)": -6.640835800000001,
"LogP": 2.670300000000001,
"Molecular Weight": 303.3140000000001,
"QED": 0.830431498923529
} | C16H17NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([... |
COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1 | {
"ESOL (logS)": -9.493544400000005,
"LogP": 5.907200000000005,
"Molecular Weight": 402.5820000000002,
"QED": 0.6730130552824038
} | C27H34N2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(Nc1ccccn1)c1ccc(COc2ccc(F)cc2)o1 | {
"ESOL (logS)": -7.442610000000001,
"LogP": 3.6450000000000022,
"Molecular Weight": 312.3,
"QED": 0.7808662707969777
} | C17H13FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COc1ccc(-n2nnnc2C)cc1COCC1(c2ccccc2)CCNCC1 | {
"ESOL (logS)": -8.7065558,
"LogP": 2.8173200000000005,
"Molecular Weight": 393.49100000000016,
"QED": 0.6653961837167347
} | C22H27N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnnc1C', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCNCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCNCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1nnnc1C', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[15*]C1(... |
N#Cc1c(-c2cccs2)cc(-c2ccc(Br)cc2)[nH]c1=N | {
"ESOL (logS)": -6.048763100000002,
"LogP": 4.523850000000002,
"Molecular Weight": 356.248,
"QED": 0.6965248375822886
} | C16H10BrN3S | ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[14*]c1cccs1', '[16*]c1ccc(Br)cc1'] | [['[14*]c1cccs1', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
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