smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N1CCN(CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1 | {
"ESOL (logS)": -5.445085000000002,
"LogP": 2.404420000000001,
"Molecular Weight": 344.2420000000002,
"QED": 0.9162316138664605
} | C15H19Cl2N3O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(Cl)ccc(C)c1Cl'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)ccc(C)c1Cl', ['5', '16']]] |
CC(=O)N(CCc1ccccc1)CC(=O)Nc1cc(C#N)ccc1C | {
"ESOL (logS)": -7.9202554,
"LogP": 2.8964000000000008,
"Molecular Weight": 335.4070000000001,
"QED": 0.881959551884039
} | C20H21N3O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1C', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)N[C@@H]2[C@@H]([C@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]32)cc1 | {
"ESOL (logS)": -5.085516200000002,
"LogP": 0.02320000000000011,
"Molecular Weight": 353.37100000000015,
"QED": 0.685216462083006
} | C17H23NO7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1[15*]', '[8*][C@H](O)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*][C@H](O)CO', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1[15*]', ['8', '13']]] |
COc1cc(Cl)c(CNC(=O)c2ccccc2C)cc1OC | {
"ESOL (logS)": -7.523926200000002,
"LogP": 3.595620000000002,
"Molecular Weight": 319.7880000000001,
"QED": 0.9157335906423598
} | C17H18ClNO3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['8', '16']]] |
CC(C)CN(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.198506400000001,
"LogP": 1.4607999999999999,
"Molecular Weight": 407.4520000000002,
"QED": 0.5235240206614827
} | C17H21N5O5S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[9*]n1cncn1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['9', '16']]] |
Cc1cc(C)nc(NC(=O)c2cc3c(s2)CCCC3)n1 | {
"ESOL (logS)": -4.842010800000001,
"LogP": 3.2860400000000016,
"Molecular Weight": 287.38800000000003,
"QED": 0.9218267671889423
} | C15H17N3OS | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']]] |
C#CCN(CC#C)Cc1ccc(OCc2c(C)noc2C)cc1 | {
"ESOL (logS)": -8.519431400000002,
"LogP": 2.9388400000000017,
"Molecular Weight": 308.38100000000003,
"QED": 0.7372482313158044
} | C19H20N2O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8',... |
COc1cccc(CC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 | {
"ESOL (logS)": -11.297032000000003,
"LogP": 3.522400000000002,
"Molecular Weight": 511.60000000000025,
"QED": 0.4527808533332997
} | C26H29N3O6S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc... |
CCOCc1ccc(NC(=O)NC(C(N)=O)C(C)(C)C)cc1 | {
"ESOL (logS)": -7.2039408,
"LogP": 2.2446,
"Molecular Weight": 307.394,
"QED": 0.7521005103829979
} | C16H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)(C)C'] | [['[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']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
CN(C)CCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -8.329710800000003,
"LogP": 0.7389000000000028,
"Molecular Weight": 424.54900000000026,
"QED": 0.6087290201885014
} | C23H32N6O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc... |
O=C(O)c1ccc(P(c2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -6.547156200000002,
"LogP": 3.1430000000000016,
"Molecular Weight": 306.30100000000004,
"QED": 0.7519397517134874
} | C19H15O2P | ['[6*]C(=O)O', '[16*]c1ccc(P(c2ccccc2)c2ccccc2)cc1'] | [['[6*]C(=O)O', '[16*]c1ccc(P(c2ccccc2)c2ccccc2)cc1', ['6', '16']]] |
Cc1nc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)c[nH]1 | {
"ESOL (logS)": -3.758457,
"LogP": 2.793400000000001,
"Molecular Weight": 303.325,
"QED": 0.7195659288232833
} | C17H13N5O | ['[14*]c1c[nH]c(C)n1', '[16*]c1c(C#N)c(N)nc2c1COc1ccccc1-2'] | [['[14*]c1c[nH]c(C)n1', '[16*]c1c(C#N)c(N)nc2c1COc1ccccc1-2', ['14', '16']]] |
Cc1cc(C(=O)NCC2CCCO2)c2cc(F)ccc2n1 | {
"ESOL (logS)": -5.216002,
"LogP": 2.591120000000001,
"Molecular Weight": 288.32199999999995,
"QED": 0.9441597608488824
} | C16H17FN2O2 | ['[16*]c1cc(C)nc2ccc(F)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccc(F)cc12', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(C)cc(C(=O)c2ccc(S(C)(=O)=O)o2)c1 | {
"ESOL (logS)": -5.116132,
"LogP": 2.530940000000001,
"Molecular Weight": 278.329,
"QED": 0.8092300987702642
} | C14H14O4S | ['[16*]c1cc(C)cc(C)c1', '[6*]C([6*])=O', '[14*]c1ccc(S(C)(=O)=O)o1'] | [['[6*]C([6*])=O', '[14*]c1ccc(S(C)(=O)=O)o1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
CCCC1CN(C(=O)c2cscc2C)CCO1 | {
"ESOL (logS)": -5.132376000000001,
"LogP": 2.6976200000000015,
"Molecular Weight": 253.367,
"QED": 0.8286191037904928
} | C13H19NO2S | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1cscc1C'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12 | {
"ESOL (logS)": -14.096027400000004,
"LogP": 4.210300000000003,
"Molecular Weight": 545.7320000000004,
"QED": 0.29374501881580245
} | C31H43N7O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc([16*])cc3nc2c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc([16*])cc3... |
Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1 | {
"ESOL (logS)": -8.962966800000002,
"LogP": 4.658900000000004,
"Molecular Weight": 356.42900000000003,
"QED": 0.49166866333028447
} | C22H20N4O | ['[14*]c1ncnc2ccc(N)cc12', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc(N)cc12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -8.764678800000002,
"LogP": 3.256400000000002,
"Molecular Weight": 456.31400000000025,
"QED": 0.4895068872984996
} | C18H18BrNO6S | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[4*]CC([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COc1cc2c(c(OC)c1OC)-c1c(OC(C)=O)c(OC)cc3ccnc(c13)CC2 | {
"ESOL (logS)": -8.111378600000002,
"LogP": 3.9601000000000024,
"Molecular Weight": 409.4380000000002,
"QED": 0.4662864182360049
} | C23H23NO6 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c([16*])c([16*])cc3ccnc(c13)CC2', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c([16*])c([16*])cc3ccnc(c13)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c([16*])c([16*])cc3ccnc(c13)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c([16*])c([16*])cc3ccnc(c13)CC2', ['3', '16']], ['[3*... |
COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cn1 | {
"ESOL (logS)": -5.574191600000001,
"LogP": 3.260620000000001,
"Molecular Weight": 299.355,
"QED": 0.8059469118901647
} | C15H13N3O2S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCCN(CC(=O)OC)C(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.4417326,
"LogP": 2.32864,
"Molecular Weight": 263.33699999999993,
"QED": 0.7659285786534904
} | C15H21NO3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
CC(Oc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C | {
"ESOL (logS)": -7.604988800000002,
"LogP": 3.9802000000000035,
"Molecular Weight": 402.4940000000001,
"QED": 0.6632931106284234
} | C25H26N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1 | {
"ESOL (logS)": -7.876424000000002,
"LogP": 4.119200000000003,
"Molecular Weight": 323.44000000000005,
"QED": 0.8988660877778346
} | C20H25N3O | ['[8*]CCCC', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCCC', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCCc1nnc(NC(=O)c2cn3cccnc3n2)s1 | {
"ESOL (logS)": -5.1846112,
"LogP": 1.7855999999999999,
"Molecular Weight": 288.336,
"QED": 0.7907001438885561
} | C12H12N6OS | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COC1CCCN(Cc2cnc(N3CCOCC3)nc2)C1 | {
"ESOL (logS)": -4.798894600000001,
"LogP": 0.9239999999999999,
"Molecular Weight": 292.38300000000004,
"QED": 0.8225147687586083
} | C15H24N4O2 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
CC(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O | {
"ESOL (logS)": -4.9540018,
"LogP": 3.162600000000001,
"Molecular Weight": 307.34900000000005,
"QED": 0.8008041224333772
} | C19H17NO3 | ['[6*]C(C)=O', '[16*]c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O'] | [['[6*]C(C)=O', '[16*]c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O', ['6', '16']]] |
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | {
"ESOL (logS)": -10.158583400000001,
"LogP": 3.312600000000002,
"Molecular Weight": 566.7170000000002,
"QED": 0.5160657223640726
} | C27H35FN2O6S2 | ['[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#CCC(C)C)ccc2S1(=O)=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', '[4*][C@H](C)CO'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H](C)CO', '[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#CCC(C)C)ccc2S1(=O)=O', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#CCC(C)C)ccc2S1(=O)=O', ['8', '13']]] |
CCC1OC1CCCCCCCCCC/C=C\CCCC(=O)O | {
"ESOL (logS)": -17.195748000000005,
"LogP": 5.875900000000006,
"Molecular Weight": 324.50500000000005,
"QED": 0.2191271003467306
} | C20H36O3 | ['[8*]CC', '[13*]C1OC1[13*]', '[7*]=CCCCCCCCCCC[8*]', '[7*]=CCCCC(=O)O'] | [['[7*]=CCCCCCCCCCC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[8*]CC', '[13*]C1OC1[13*]', ['8', '13']], ['[7*]=CCCCCCCCCCC[8*]', '[13*]C1OC1[13*]', ['8', '13']]] |
Cc1cc(Cl)ccc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -3.883365,
"LogP": 1.6693200000000001,
"Molecular Weight": 275.757,
"QED": 0.8248303751317548
} | C11H14ClNO3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1C', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1C', ['5', '12']]] |
O=C(Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccccc1 | {
"ESOL (logS)": -7.188973000000001,
"LogP": 4.144400000000003,
"Molecular Weight": 329.355,
"QED": 0.5286772767886384
} | C21H15NO3 | ['[6*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', ['8', '9']], ['[9*]n1c(=O)oc2ccc([16*])cc21', '[16*]c1ccccc1', ['16', '16']]] |
CC(CNC(=O)NCc1cccnc1)Sc1ccccc1 | {
"ESOL (logS)": -7.747581,
"LogP": 3.061600000000001,
"Molecular Weight": 301.415,
"QED": 0.8063117422009579
} | C16H19N3OS | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[11*]S[11*]', '[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O | {
"ESOL (logS)": -7.761087600000002,
"LogP": 4.085000000000002,
"Molecular Weight": 600.2480000000002,
"QED": 0.15904255382458846
} | C23H12Br2N4O4S | ['[7*]=C1C(=O)NC(=S)NC1=O', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1cc2cc(Br)c(Br)cc2oc1=O'] | [['[7*]=C1C(=O)NC(=S)NC1=O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1cc2cc(Br)c(Br)cc2oc1=O', ['14', '16']]] |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12 | {
"ESOL (logS)": -8.057751600000003,
"LogP": 4.093900000000002,
"Molecular Weight": 408.4830000000002,
"QED": 0.3391321521199119
} | C21H20N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1c2ccccc2nc2cc(N)ccc12'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2cc(N)ccc12', ['5', '16']]] |
CC(C)NC(=O)c1ccc2c(c1)nnn2C1CCCCC1 | {
"ESOL (logS)": -5.4426108000000015,
"LogP": 3.0747000000000018,
"Molecular Weight": 286.3790000000001,
"QED": 0.9429311161121838
} | C16H22N4O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[9*]n1nnc2cc([16*])ccc21', '[15*]C1CCCCC1', ['9', '15']]] |
O=c1ccc(CNc2ccc(F)c(F)c2F)c[nH]1 | {
"ESOL (logS)": -4.886817199999999,
"LogP": 2.4043,
"Molecular Weight": 254.21099999999998,
"QED": 0.8259968375628199
} | C12H9F3N2O | ['[16*]c1ccc(=O)[nH]c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(=O)[nH]c1', ['8', '16']]] |
Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1 | {
"ESOL (logS)": -9.294241600000003,
"LogP": 5.761220000000004,
"Molecular Weight": 395.9150000000001,
"QED": 0.32720921384285095
} | C21H18ClN3OS | ['[16*]c1ccc(C)cc1', '[5*]NC(=S)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[5*]NC(=S)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]NC(=S)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc(C)cc1', ['5', '16']]] |
O=C(Nc1nc2ccc(N3C(=O)Cc4ccccc4C3=O)cc2s1)C1CC1 | {
"ESOL (logS)": -6.129844000000002,
"LogP": 3.3743000000000025,
"Molecular Weight": 377.4250000000001,
"QED": 0.7099287974543631
} | C20H15N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[10*]N1C(=O)Cc2ccccc2C1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[10*]N1C(=O)Cc2ccccc2C1=O', '[14*]c1nc2ccc([16*])cc2s1', ['10', '16']]] |
C#CCNC(=O)CSc1nnnn1-c1ccc(O)cc1 | {
"ESOL (logS)": -4.871706,
"LogP": 0.2093999999999996,
"Molecular Weight": 289.32,
"QED": 0.6035597173979523
} | C12H11N5O2S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1ccc2cnn(CCCNC(=O)c3ccccn3)c2c1 | {
"ESOL (logS)": -6.647706200000001,
"LogP": 2.559820000000001,
"Molecular Weight": 294.35800000000006,
"QED": 0.7356932320531573
} | C17H18N4O | ['[9*]n1ncc2ccc(C)cc21', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ncc2ccc(C)cc21', ['8', '9']]] |
Cc1csc(CCNC(=O)c2cc(-c3ccco3)on2)n1 | {
"ESOL (logS)": -6.642099200000001,
"LogP": 2.6720200000000007,
"Molecular Weight": 303.3430000000001,
"QED": 0.7833819475299718
} | C14H13N3O3S | ['[14*]c1nc(C)cs1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C | {
"ESOL (logS)": -21.164085500000002,
"LogP": 0.7976700000000065,
"Molecular Weight": 826.057,
"QED": 0.04233791440455336
} | C41H67N11O7 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N1CCC[C@H]1[13*]', ['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(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]'... |
COC(=O)C1c2ccsc2CCN1C(=O)C(C)Oc1ccccc1 | {
"ESOL (logS)": -6.384676000000001,
"LogP": 2.814400000000001,
"Molecular Weight": 345.42,
"QED": 0.799796821086736
} | C18H19NO4S | ['[3*]OC', '[1*]C(=O)C1c2ccsc2CCN1[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1c2ccsc2CCN1[5*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[1*]C(=O)C1c2ccsc2CCN1[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1ccccc1-n1nccc1NC(=O)NCCc1c(C)noc1C | {
"ESOL (logS)": -7.166622600000002,
"LogP": 3.1497600000000014,
"Molecular Weight": 339.3990000000001,
"QED": 0.7476355192241522
} | C18H21N5O2 | ['[16*]c1ccccc1C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(C)noc1C'] | [['[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*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[4*]CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1C', ['9', '16']]] |
CNc1ncc(C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -7.215350200000001,
"LogP": 3.009400000000001,
"Molecular Weight": 382.8110000000001,
"QED": 0.5503435274892212
} | C18H15ClN6O2 | ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nc2c([16*])cnc([14*])n2n1', '[14*]c1ccco1', ['14... |
Cc1ccc(NC(=O)COc2ccc(C)cc2C)nc1 | {
"ESOL (logS)": -6.1174052,
"LogP": 3.0243600000000015,
"Molecular Weight": 270.332,
"QED": 0.9287069727020785
} | C16H18N2O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']]] |
COCCCNC(=O)CN(C)C(=O)c1cc(C)sc1C | {
"ESOL (logS)": -7.5416028,
"LogP": 1.5896400000000004,
"Molecular Weight": 298.408,
"QED": 0.7777570620258383
} | C14H22N2O3S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(C)sc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']]] |
CC(O)CN(C)C(=O)CCc1ccccc1Cl | {
"ESOL (logS)": -6.258053,
"LogP": 2.1117999999999997,
"Molecular Weight": 255.74499999999998,
"QED": 0.8755852803531101
} | C13H18ClNO2 | ['[4*]CC(C)O', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)O', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)no1 | {
"ESOL (logS)": -10.699183600000003,
"LogP": 4.313220000000003,
"Molecular Weight": 443.5250000000002,
"QED": 0.5366135441272215
} | C22H25N3O5S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[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([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['... |
CSCC[C@H](N)c1nnc(SCc2cc(C)ccc2C)o1 | {
"ESOL (logS)": -8.914552600000002,
"LogP": 3.7316400000000023,
"Molecular Weight": 323.4870000000001,
"QED": 0.7832430373566361
} | C15H21N3OS2 | ['[11*]SC', '[4*]CC[C@@H]([8*])N', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cc(C)ccc1C'] | [['[4*]CC[C@@H]([8*])N', '[11*]SC', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[C@@H]([8*])N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCc1nnnn1CC(=O)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.4519772,
"LogP": 1.8929999999999993,
"Molecular Weight": 299.25600000000003,
"QED": 0.9354547063727451
} | C12H12F3N5O | ['[8*]CC', '[9*]n1nnnc1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(S(=O)(=O)NCc2cccnc2OC)cc1 | {
"ESOL (logS)": -7.8622552,
"LogP": 1.9674,
"Molecular Weight": 322.3860000000001,
"QED": 0.8430475850681733
} | C15H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
N=C(N)c1ccc(OCCOc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.078940200000002,
"LogP": 1.5289400000000004,
"Molecular Weight": 388.34000000000015,
"QED": 0.16241162787567026
} | C16H16N6O6 | ['[16*]c1ccc(C(=N)N)cc1[N+](=O)[O-]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1[N+](=O)[O-]'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1[N+](=O)[O-]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1[N+](=O)[O-]', ['3', '16']]] |
O=C(NCc1ccccc1-n1ccnc1)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -6.909890800000003,
"LogP": 3.6811000000000025,
"Molecular Weight": 331.4190000000002,
"QED": 0.7925588480534008
} | C21H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
COc1ccc(NC(=O)c2cccc3ccc(C)nc23)c(Cl)c1 | {
"ESOL (logS)": -6.630292200000001,
"LogP": 4.457520000000003,
"Molecular Weight": 326.783,
"QED": 0.7728614386376266
} | C18H15ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccc(C)nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ccc(C)nc12', ['6', '16']]] |
NC(=O)C1CCCC1NC(=O)Cc1ccc(F)cc1F | {
"ESOL (logS)": -5.091022999999999,
"LogP": 1.2774999999999996,
"Molecular Weight": 282.28999999999996,
"QED": 0.87279426215852
} | C14H16F2N2O2 | ['[6*]C(N)=O', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[6*]C(N)=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CN(C)c1cccc(/N=C2/C=C(N3CCOCC3)CC(C)(C)C2)c1 | {
"ESOL (logS)": -6.258882400000001,
"LogP": 3.861200000000003,
"Molecular Weight": 327.4720000000001,
"QED": 0.8436545272448172
} | C20H29N3O | ['[5*]N(C)C', '[16*]c1cccc(/N=C2/C=C(N3CCOCC3)CC(C)(C)C2)c1'] | [['[5*]N(C)C', '[16*]c1cccc(/N=C2/C=C(N3CCOCC3)CC(C)(C)C2)c1', ['5', '16']]] |
Cc1ccc(C)c(C(=O)NCCCOCC(C)C)c1 | {
"ESOL (logS)": -8.4054044,
"LogP": 3.0959400000000015,
"Molecular Weight": 263.3809999999999,
"QED": 0.767669799526715
} | C16H25NO2 | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
CC(C)c1cccc(C(C)C)c1NC(=O)NCc1cccnc1 | {
"ESOL (logS)": -8.136422800000002,
"LogP": 4.650100000000003,
"Molecular Weight": 311.429,
"QED": 0.8441539999554171
} | C19H25N3O | ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]... |
Cc1ccc(OC(C)C2=NCCN2)c(C)c1 | {
"ESOL (logS)": -4.455097199999999,
"LogP": 2.07244,
"Molecular Weight": 218.29999999999998,
"QED": 0.842300200549788
} | C13H18N2O | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[4*]C(C)C1=NCCN1'] | [['[3*]O[3*]', '[4*]C(C)C1=NCCN1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']]] |
CC1(c2cc(Br)cc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1 | {
"ESOL (logS)": -7.107007200000003,
"LogP": 4.4166000000000025,
"Molecular Weight": 439.76600000000013,
"QED": 0.7417864314244201
} | C17H16BrClN4OS | ['[13*]C1(C)CCSC(N)=N1', '[16*]c1cc([16*])cc(Br)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[13*]C1(C)CCSC(N)=N1', '[16*]c1cc([16*])cc(Br)c1', ['13', '16']]] |
NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccccn4)cc23)c1 | {
"ESOL (logS)": -7.083926000000002,
"LogP": 2.4535,
"Molecular Weight": 407.45500000000015,
"QED": 0.4676328706464576
} | C20H17N5O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cccc(S(N)(=O)=O)c1', ['14', '16']]] |
O=C(CCCOc1ccc(F)cc1)NCc1cn2ccsc2n1 | {
"ESOL (logS)": -8.587494600000001,
"LogP": 3.010300000000001,
"Molecular Weight": 333.38800000000003,
"QED": 0.6763466422113783
} | C16H16FN3O2S | ['[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
COC(=O)C1CCN(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -8.0107968,
"LogP": 1.394299999999999,
"Molecular Weight": 425.86900000000014,
"QED": 0.6351498631641119
} | C19H24ClN3O6 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(N)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*... |
CC(Cc1ccc(O)cc1)NC(=O)NC(C)C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.486020400000001,
"LogP": 2.0234,
"Molecular Weight": 333.4320000000002,
"QED": 0.770943668371095
} | C18H27N3O3 | ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O | {
"ESOL (logS)": -2.662217600000001,
"LogP": 0.8187,
"Molecular Weight": 380.39300000000014,
"QED": 0.3201568850541974
} | C19H24O8 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O', ['3', '16']]] |
CCCN(CCC)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1 | {
"ESOL (logS)": -16.825224400000003,
"LogP": 4.950000000000004,
"Molecular Weight": 520.7620000000003,
"QED": 0.31009987163824493
} | C32H48N4O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)[C@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CN'] | [['[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']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']],... |
CCc1onc(C)c1NC(=O)Nc1cccc(SC)c1 | {
"ESOL (logS)": -6.674662800000001,
"LogP": 3.9113200000000017,
"Molecular Weight": 291.37600000000003,
"QED": 0.838024444802975
} | C14H17N3O2S | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
Cc1cc(NC(=O)Nc2cccc(Cl)c2)ncc1Br | {
"ESOL (logS)": -5.971219200000002,
"LogP": 4.449920000000001,
"Molecular Weight": 340.60800000000006,
"QED": 0.8483244731569921
} | C13H11BrClN3O | ['[14*]c1cc(C)c(Br)cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(Br)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CC(C)=CC[C@@H](OC(=O)c1ccco1)C1=CC(=O)c2c(O)ccc(O)c2C1=O | {
"ESOL (logS)": -7.570884600000003,
"LogP": 3.578100000000003,
"Molecular Weight": 382.36800000000017,
"QED": 0.4613948725753382
} | C21H18O7 | ['[7*]=C(C)C', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[7*]=C(C)C', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['7', '7']]] |
c1ccc(-c2ccc(NCCn3ccnc3)nn2)cc1 | {
"ESOL (logS)": -6.333870000000001,
"LogP": 2.4522000000000004,
"Molecular Weight": 265.32,
"QED": 0.7695726227603648
} | C15H15N5 | ['[16*]c1ccccc1', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccccc1', ['14', '16']]] |
COCCN(Cc1ccsc1)C(=O)c1cccnc1SC | {
"ESOL (logS)": -8.676115000000001,
"LogP": 3.153800000000002,
"Molecular Weight": 322.45500000000004,
"QED": 0.7344973445796426
} | C15H18N2O2S2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11',... |
COc1cccc2c1CCNC2C(CO)c1ccccc1 | {
"ESOL (logS)": -5.9015032000000005,
"LogP": 2.658100000000001,
"Molecular Weight": 283.371,
"QED": 0.9061755934433896
} | C18H21NO2 | ['[3*]OC', '[8*]C(CO)C1NCCc2c([16*])cccc21', '[16*]c1ccccc1'] | [['[3*]OC', '[8*]C(CO)C1NCCc2c([16*])cccc21', ['3', '16']], ['[8*]C(CO)C1NCCc2c([16*])cccc21', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O | {
"ESOL (logS)": -7.225696800000003,
"LogP": 4.726600000000004,
"Molecular Weight": 395.47400000000016,
"QED": 0.8165630876699036
} | C24H26FNO3 | ['[4*]CC(C)(C)C(=O)O', '[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(F)cc2COc2ccccc21'] | [['[4*]CC(C)(C)C(=O)O', '[5*]N1CCC(=[7*])CC1', ['4', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(F)cc2COc2ccccc21', ['7', '7']]] |
O=C(c1c[nH]c2ccccc2c1=O)N1CC2(CCCC2)c2ccccc21 | {
"ESOL (logS)": -5.0375558000000025,
"LogP": 4.000300000000004,
"Molecular Weight": 344.414,
"QED": 0.725304711936206
} | C22H20N2O2 | ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', '[5*]N1CC2(CCCC2)c2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CC2(CCCC2)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']]] |
CCn1ncc2[nH]c(-c3cccn3-c3nccs3)nc21 | {
"ESOL (logS)": -5.057862600000001,
"LogP": 2.693500000000001,
"Molecular Weight": 284.348,
"QED": 0.6288122887687633
} | C13H12N6S | ['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', '[9*]n1cccc1[14*]', '[14*]c1nccs1'] | [['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[9*]n1cccc1[14*]', '[14*]c1nccs1', ['9', '14']], ['[9*]n1ncc2[nH]c([14*])nc21', '[9*]n1cccc1[14*]', ['14', '14']]] |
O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.510277800000003,
"LogP": 3.514800000000002,
"Molecular Weight": 325.7990000000001,
"QED": 0.779935004328858
} | C18H16ClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)Cn1cc(NC(=O)N2CCCC3CCCC32)cn1 | {
"ESOL (logS)": -5.6979132,
"LogP": 3.3355000000000024,
"Molecular Weight": 290.4109999999999,
"QED": 0.9279165220619107
} | C16H26N4O | ['[8*]CC(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2CCCC21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(c1cc(CC2(NC3CCCCC3)COC2)no1)N1CCCCC1 | {
"ESOL (logS)": -6.894980800000001,
"LogP": 2.5345000000000004,
"Molecular Weight": 347.4590000000001,
"QED": 0.8864394049989036
} | C19H29N3O3 | ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[15*]C1([15*])COC1', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[15*]C1([15*])COC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']]] |
C#CCOc1ccc(F)cc1NCC(=O)N1CCCCC1 | {
"ESOL (logS)": -6.501218600000001,
"LogP": 2.2621,
"Molecular Weight": 290.3380000000001,
"QED": 0.8458247180558068
} | C16H19FN2O2 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']]] |
COC[C@@H](O)CN(C)C(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2C)C1 | {
"ESOL (logS)": -7.0741934,
"LogP": 1.4670200000000002,
"Molecular Weight": 354.83400000000006,
"QED": 0.8394403000706272
} | C17H23ClN2O4 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@H]([15*])CC1=O', '[16*]c1cc(Cl)ccc1C', ['10', '16']]] |
CCCCOc1nc(N)c2nc(SCc3ccccc3)n(Cc3ccccc3)c2n1 | {
"ESOL (logS)": -11.677874800000003,
"LogP": 4.9280000000000035,
"Molecular Weight": 419.55400000000014,
"QED": 0.3061299617019664
} | C23H25N5OS | ['[4*]CCCC', '[3*]O[3*]', '[9*]n1c([14*])nc2c(N)nc([14*])nc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])nc2c(N)nc([14*])nc21', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(N)nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', ... |
COC(=O)c1ccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1 | {
"ESOL (logS)": -8.583099600000002,
"LogP": 3.7207000000000017,
"Molecular Weight": 499.2030000000001,
"QED": 0.6158710839267203
} | C19H21Br2N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16... |
NCC(=O)N1C(c2ccco2)SC[C@H]1C(=O)O | {
"ESOL (logS)": -3.354219599999999,
"LogP": 0.26549999999999957,
"Molecular Weight": 256.28299999999996,
"QED": 0.8051370512565803
} | C10H12N2O4S | ['[1*]C(=O)CN', '[5*]N1C([13*])SC[C@H]1[13*]', '[14*]c1ccco1', '[6*]C(=O)O'] | [['[1*]C(=O)CN', '[5*]N1C([13*])SC[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1C([13*])SC[C@H]1[13*]', ['6', '13']], ['[5*]N1C([13*])SC[C@H]1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -14.997957200000002,
"LogP": 3.490400000000001,
"Molecular Weight": 525.6460000000003,
"QED": 0.27911702475553984
} | C29H39N3O6 | ['[4*][C@@H](C=O)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@@H](C=O)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])CC(... |
N#Cc1c(N)c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c1=O | {
"ESOL (logS)": -3.686281,
"LogP": 1.40338,
"Molecular Weight": 324.218,
"QED": 0.8608059896561275
} | C13H7F3N4O3 | ['[9*]n1nc([14*])c(N)c(C#N)c1=O', '[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[6*]C(=O)O', '[9*]n1nc([14*])c(N)c(C#N)c1=O', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c(N)c(C#N)c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(Cn1ccc2ccc(F)cc21)Nc1nnc(C2CC2)s1 | {
"ESOL (logS)": -6.348678200000001,
"LogP": 3.1480000000000015,
"Molecular Weight": 316.36100000000005,
"QED": 0.8041505755289848
} | C15H13FN4OS | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(F)cc21', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(F)cc21', ['8', '9']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CCS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2COC)cc1 | {
"ESOL (logS)": -7.377018,
"LogP": 2.0893,
"Molecular Weight": 340.44500000000005,
"QED": 0.8602242608674513
} | C16H24N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1cc(CSc2nnc(C(F)(F)F)n2C)on1 | {
"ESOL (logS)": -4.9154564,
"LogP": 2.42262,
"Molecular Weight": 278.259,
"QED": 0.8069614711200453
} | C9H9F3N4OS | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)=O)[C@H]2SC1 | {
"ESOL (logS)": -5.199771200000001,
"LogP": 0.9921,
"Molecular Weight": 371.4110000000001,
"QED": 0.4098278272898258
} | C16H21NO7S | ['[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])CS[C@@H]2[C@@H]([15*])C(=O)N12', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C[4*])CS[C@@H]2[C@@H]([15*])C(=O)N12', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])CS[C@@H]2[C@@H]([15*])C(=O)N12', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C[4... |
COCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N | {
"ESOL (logS)": -6.0231136,
"LogP": 1.71884,
"Molecular Weight": 300.362,
"QED": 0.820544018580117
} | C16H20N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc(C)c(C)c1', ['16', '16']]] |
CCOC(=O)c1cnc2cc(F)cc(F)c2c1O | {
"ESOL (logS)": -4.068903800000001,
"LogP": 2.395300000000001,
"Molecular Weight": 253.20399999999998,
"QED": 0.8346868113077298
} | C12H9F2NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2cc(F)cc(F)c2c1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(F)cc(F)c2c1O', ['6', '16']]] |
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(CCC(=O)N(C)O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -15.110775400000003,
"LogP": 4.8982000000000046,
"Molecular Weight": 541.4370000000002,
"QED": 0.11955073549274171
} | C21H30F2NO11P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OCOP(=O)(OCO[3*])C([8*])CCC(=O)N(C)O', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCOP(=O)(OCO[3*])C([8*])CCC(=O)N(C)O', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCOP(=O)(OCO[3*])C([8*])CCC(=O)N(C)O', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], [... |
C/C=C/CC(C)(C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | {
"ESOL (logS)": -19.666537399999996,
"LogP": 3.659100000000004,
"Molecular Weight": 1216.661999999999,
"QED": 0.147084984000097
} | C63H113N11O12 | ['[7*]=CC', '[7*]=CCC(C)(C)[C@H]([8*])O', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CN(C)C1=O', '[8*]CC', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C', '[8*]CC(C)C', '[8*]CC(C)... | [['[7*]=CC', '[7*]=CCC(C)(C)[C@H]([8*])O', ['7', '7']], ['[7*]=CCC(C)(C)[C@H]([8*])O', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CN(C)C1=O', ['8', '13']], ['[8*]CC', '[13*... |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O | {
"ESOL (logS)": -30.422978400000034,
"LogP": -9.780199999999951,
"Molecular Weight": 1522.6620000000007,
"QED": 0.027076319859396045
} | C63H99N19O23S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@]([4*])(C)CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCN', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSCC[C@H]([15*])C(=O)N[C@@H]([13*])C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)CCCCN', '[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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([... |
C[C@H](NCc1ccc(C(=O)O)c(C(=O)O)c1)C(=O)O | {
"ESOL (logS)": -5.8156604,
"LogP": 0.6457000000000002,
"Molecular Weight": 267.23699999999997,
"QED": 0.5959347812140157
} | C12H13NO6 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCOC(=O)c1cn(CC)c2ccc(C)cc2c1=O | {
"ESOL (logS)": -4.982798600000001,
"LogP": 2.506520000000001,
"Molecular Weight": 259.305,
"QED": 0.7956479634486949
} | C15H17NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(C)ccc21', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(C)ccc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(C)ccc21', ['8', '9']]] |
CNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12 | {
"ESOL (logS)": -7.649432000000001,
"LogP": 2.2967200000000005,
"Molecular Weight": 416.53200000000015,
"QED": 0.4461559807071959
} | C18H20N6O2S2 | ['[5*]NC', '[14*]c1cc2nc([14*])c3ncc(C)n3c2s1', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]NS(N)(=O)=O'] | [['[4*]CC[8*]', '[5*]NS(N)(=O)=O', ['4', '5']], ['[5*]NC', '[14*]c1cc2nc([14*])c3ncc(C)n3c2s1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc2nc([14*])c3ncc(C)n3c2s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2 | {
"ESOL (logS)": -6.782548200000001,
"LogP": 2.933700000000001,
"Molecular Weight": 429.40600000000006,
"QED": 0.686191535414546
} | C20H18F3N7O | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1nccn1', '[5*]N1C2CCC1C([15*])C2', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1C2CCC1C([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[9*]n1nccn1', '[16*]c1ccccc1[16*]', ['9', '16... |
Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCC5=O)nc34)cc2)cn1 | {
"ESOL (logS)": -6.429636600000001,
"LogP": 3.8241000000000014,
"Molecular Weight": 369.4280000000001,
"QED": 0.5506079694172831
} | C22H19N5O | ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2cncc([16*])c2n1', '[10*]N1CCCC1=O'] | [['[10*]N1CCCC1=O', '[14*]c1ccc2cncc([16*])c2n1', ['10', '14']], ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1ccc2cncc([16*])c2n1', ['16', '16']]] |
Oc1ccc(CNc2ccccn2)c2cccnc12 | {
"ESOL (logS)": -5.0789168,
"LogP": 2.9475000000000007,
"Molecular Weight": 251.28900000000004,
"QED": 0.7510464497735599
} | C15H13N3O | ['[16*]c1ccc(O)c2ncccc12', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']]] |
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