smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1C(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 | {
"ESOL (logS)": -3.9555174,
"LogP": 1.51482,
"Molecular Weight": 324.384,
"QED": 0.838075575626796
} | C18H20N4O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['1', '5']], ['[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Cc1cc(-n2c(C)cc(C(=O)N3CCC(CC(N)=O)CC3)c2C)no1 | {
"ESOL (logS)": -5.873813800000001,
"LogP": 2.11816,
"Molecular Weight": 344.41500000000013,
"QED": 0.9189135474912641
} | C18H24N4O3 | ['[14*]c1cc(C)on1', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1cc(C)on1', ['9', '14']]] |
Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)s1 | {
"ESOL (logS)": -9.596986000000001,
"LogP": 2.8188200000000005,
"Molecular Weight": 449.53700000000015,
"QED": 0.508276132388158
} | C18H20FN7O2S2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])nnc1[14*]', ['8'... |
Nc1ccccc1CC(=O)NCc1ccccc1Cl | {
"ESOL (logS)": -5.991549200000001,
"LogP": 2.7811000000000012,
"Molecular Weight": 274.751,
"QED": 0.8425784828118433
} | C15H15ClN2O | ['[16*]c1ccccc1N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1N', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1nc2ncnn2c(C)c1CCC(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.6099060000000005,
"LogP": 2.1226399999999996,
"Molecular Weight": 301.3940000000001,
"QED": 0.9386313056809361
} | C16H23N5O | ['[16*]c1c(C)nc2ncnn2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3 | {
"ESOL (logS)": -5.789939400000002,
"LogP": 3.237700000000002,
"Molecular Weight": 336.4820000000002,
"QED": 0.6374721516346554
} | C16H20N2O2S2 | ['[11*]SC', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]SC', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['11', '14']]] |
CCCS(=O)(=O)c1ccc(NCc2cccc(OC)c2)nn1 | {
"ESOL (logS)": -7.987722400000001,
"LogP": 2.2810000000000006,
"Molecular Weight": 321.40200000000004,
"QED": 0.8423856920776212
} | C15H19N3O3S | ['[14*]c1ccc(S(=O)(=O)CCC)nn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(S(=O)(=O)CCC)nn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=CC(CC(=O)Nc1sc(C)cc1C(N)=O)c1ccccc1 | {
"ESOL (logS)": -8.0752486,
"LogP": 3.453820000000002,
"Molecular Weight": 314.40999999999997,
"QED": 0.8015272830405682
} | C17H18N2O2S | ['[1*]C(=O)CC([8*])C=C', '[5*]N[5*]', '[14*]c1sc(C)cc1[16*]', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C=C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)cc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc(C)cc1[16*]', ['6', '16']], ['[1*]C(=O)CC([8*])C=C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c2c(C)cc(N(C)Cc3cc(C)on3)nc12 | {
"ESOL (logS)": -7.374522000000002,
"LogP": 3.493240000000002,
"Molecular Weight": 327.38400000000007,
"QED": 0.7146931905034422
} | C18H21N3O3 | ['[3*]OC', '[14*]c1cc(C)c2c([16*])ccc([16*])c2n1', '[3*]OC', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[3*]OC', '[14*]c1cc(C)c2c([16*])ccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc(C)c2c([16*])ccc([16*])c2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc(C)c2c([16*])ccc([16*])c2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCOc1ccccc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O | {
"ESOL (logS)": -8.3776738,
"LogP": 3.5166000000000013,
"Molecular Weight": 356.809,
"QED": 0.8044891982733244
} | C19H17ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]NC1=C(Cl)C(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC1=C(Cl)C(=O)N([10*])C1=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[5*]NC1=C(Cl)C(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccsc1NCc1ccc2c(c1)CCO2 | {
"ESOL (logS)": -5.314317400000001,
"LogP": 3.166780000000002,
"Molecular Weight": 256.33,
"QED": 0.9170438238052196
} | C14H12N2OS | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
CN(C(=O)CCC(=O)N(CCC#N)c1ccccc1)C1(C#N)CCC1 | {
"ESOL (logS)": -8.503589000000002,
"LogP": 2.6181600000000014,
"Molecular Weight": 338.4110000000002,
"QED": 0.7642514825354872
} | C19H22N4O2 | ['[5*]N([5*])C', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccccc1', '[15*]C1(C#N)CCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)... | {
"ESOL (logS)": -28.721784000000007,
"LogP": 0.7697000000000032,
"Molecular Weight": 2006.915000000001,
"QED": 0.031621190305911887
} | C95H114Cl2N12O32 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H](O)[C@@H]1[15*]', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[3*]O[3*]', '[13*][C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[5*]N[5*]', [... |
CCCNC(=O)Nc1cccc(C(=O)NC2CC2)c1 | {
"ESOL (logS)": -6.159704,
"LogP": 2.1102999999999996,
"Molecular Weight": 261.325,
"QED": 0.7594009630994598
} | C14H19N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc23)cc1OC | {
"ESOL (logS)": -7.992058600000004,
"LogP": 3.7071400000000025,
"Molecular Weight": 426.54200000000026,
"QED": 0.6703244443332449
} | C22H26N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc(C)nc2c([16*])c(C)sc12', '[5*]N1CC[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1nc(C)nc2c([16*])c(C)sc12', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[16*]c1ccc([16*])c([16*])c1', '[... |
Cc1nc(C2CCCN(C(=O)CN3CCCNC3=O)C2)sc1C | {
"ESOL (logS)": -5.0012394,
"LogP": 1.8812399999999998,
"Molecular Weight": 336.46100000000007,
"QED": 0.9164403144805411
} | C16H24N4O2S | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[10*]N1CCCNC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCNC1=O', ['8', '10']], ['[14*]c1nc(C)c(C)s1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CSc1cc2c(cc1NC(=O)NC(C)C(C)C)OCCO2 | {
"ESOL (logS)": -6.436388800000001,
"LogP": 3.3457000000000017,
"Molecular Weight": 310.4190000000001,
"QED": 0.8374062542715028
} | C15H22N2O3S | ['[11*]SC', '[16*]c1cc2c(cc1[16*])OCCO2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCCO2', ['5', '16']], ['[11*]SC', '[16*]c1cc2c(cc1[16*])OCCO2', ['11', '16']]] |
CN1CCN(C(=O)Cc2coc3ccc(Br)cc23)CC1 | {
"ESOL (logS)": -4.795179400000001,
"LogP": 2.5118,
"Molecular Weight": 337.2170000000001,
"QED": 0.8450018127383411
} | C15H17BrN2O2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[8*]', '[16*]c1coc2ccc(Br)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc(Br)cc12', ['8', '16']]] |
CCCS(=O)(=O)c1cccc(OS(C)(=O)=O)n1 | {
"ESOL (logS)": -5.2562328,
"LogP": 0.6037000000000001,
"Molecular Weight": 279.339,
"QED": 0.7331803349757076
} | C9H13NO5S2 | ['[14*]c1cccc(S(=O)(=O)CCC)n1', '[3*]OS(C)(=O)=O'] | [['[3*]OS(C)(=O)=O', '[14*]c1cccc(S(=O)(=O)CCC)n1', ['3', '14']]] |
CN(C)c1cc(S(N)(=O)=O)ccc1OC1CC1 | {
"ESOL (logS)": -4.652183399999999,
"LogP": 0.9411999999999999,
"Molecular Weight": 256.32699999999994,
"QED": 0.869878229146055
} | C11H16N2O3S | ['[5*]N(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['5', '16']]] |
Cc1ccnc2nc(C(=O)Nc3ccc(N4CCOCC4)nc3)nn12 | {
"ESOL (logS)": -4.1474964,
"LogP": 0.9166199999999998,
"Molecular Weight": 339.3590000000001,
"QED": 0.7574101693135915
} | C16H17N7O2 | ['[14*]c1nc2nccc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']]] |
C(=N/CCCn1ccnc1)\c1ccco1 | {
"ESOL (logS)": -5.7868580000000005,
"LogP": 1.9853,
"Molecular Weight": 203.245,
"QED": 0.5505804368709478
} | C11H13N3O | ['[8*]CCC/N=C/c1ccco1', '[9*]n1ccnc1'] | [['[8*]CCC/N=C/c1ccco1', '[9*]n1ccnc1', ['8', '9']]] |
COc1ccc(OCCN(C)C(=O)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -8.509811800000001,
"LogP": 2.854800000000001,
"Molecular Weight": 315.369,
"QED": 0.7881172550819353
} | C18H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c... |
CCCN(CCC)C(=O)c1cc(C)c(C#CCN)s1 | {
"ESOL (logS)": -6.6584298,
"LogP": 2.62892,
"Molecular Weight": 278.42099999999994,
"QED": 0.8416385724434674
} | C15H22N2OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1cc(C)c(C#CCN)s1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C#CCN)s1', ['6', '14']]] |
Cn1c(=O)c2c(ncn2CCNC(=O)OCC(F)(F)F)n(C)c1=O | {
"ESOL (logS)": -4.1964538,
"LogP": -0.27780000000000027,
"Molecular Weight": 349.269,
"QED": 0.818495119149127
} | C12H14F3N5O4 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
COCCN(Cc1ccoc1)C(=O)c1cc(-c2ccco2)on1 | {
"ESOL (logS)": -8.3594726,
"LogP": 2.8164000000000016,
"Molecular Weight": 316.31300000000005,
"QED": 0.6663934616565514
} | C16H16N2O5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[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*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1',... |
CCc1nc(C)sc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"ESOL (logS)": -9.972337600000007,
"LogP": 6.176920000000007,
"Molecular Weight": 473.6900000000003,
"QED": 0.37612340850816073
} | C28H35N5S | ['[8*]CC', '[14*]c1nc(C)sc1[14*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])cccc2[nH]1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])cccc2[nH]1', ['5', '16']], ['[8*]CC', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2c([16*])cccc2[nH]1', '[16*]c1ccc(... |
Cc1ccc(OCC(=O)Nc2nnn(C)n2)cc1 | {
"ESOL (logS)": -4.2086922,
"LogP": 0.5360199999999993,
"Molecular Weight": 247.25800000000004,
"QED": 0.8520879254308831
} | C11H13N5O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnn(C)n1'] | [['[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)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnn(C)n1', ['5', '14']]] |
CCNC(CCC(N)c1c(Cl)cc(O)cc1Cl)c1c(Cl)cc(O)cc1Cl | {
"ESOL (logS)": -10.889314400000004,
"LogP": 5.8422000000000045,
"Molecular Weight": 438.18200000000013,
"QED": 0.43808855718212114
} | C18H20Cl4N2O2 | ['[4*]CC', '[5*]N[5*]', '[4*]C([8*])CCC([8*])N', '[16*]c1c(Cl)cc(O)cc1Cl', '[16*]c1c(Cl)cc(O)cc1Cl'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CCC([8*])N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CCC([8*])N', '[16*]c1c(Cl)cc(O)cc1Cl', ['8', '16']], ['[4*]C([8*])CCC([8*])N', '[16*]c1c(Cl)cc(O)cc1Cl', ['8', '16']]] |
C=CCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 | {
"ESOL (logS)": -7.389458000000001,
"LogP": 2.1088000000000005,
"Molecular Weight": 340.4700000000002,
"QED": 0.6361373713527814
} | C15H20N2O3S2 | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]SC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['11', '16']]] |
CC(=O)Nc1ccc(SCC(CC(C)C)N2CCN(CC(C)C)CCC2=O)cc1 | {
"ESOL (logS)": -11.507260000000004,
"LogP": 4.342100000000004,
"Molecular Weight": 419.6350000000002,
"QED": 0.6050367107370765
} | C23H37N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CC([8*])CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', ['4', '5']], ['[4*]CC([8*])CC(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([8*])CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]... |
C#CC[C@H](C(=O)O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -9.2036408,
"LogP": 2.0913,
"Molecular Weight": 417.43900000000014,
"QED": 0.6563084273587355
} | C20H19NO7S | ['[4*][C@H](CC#C)C(=O)O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](CC#C)C(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.685898000000003,
"LogP": 4.612200000000002,
"Molecular Weight": 383.26000000000016,
"QED": 0.34883838073480505
} | C15H12Cl2N4O2S | ['[5*]NC(=S)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', '[16*]c1cccc(Cl)c1Cl'] | [['[5*]NC(=S)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
CCc1nc(C(C)NC(=O)c2cc(OC)c(OC)cc2C)cs1 | {
"ESOL (logS)": -8.176469800000001,
"LogP": 3.522120000000003,
"Molecular Weight": 334.44100000000003,
"QED": 0.8778568476632315
} | C17H22N2O3S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]... |
CC(C)CCN(C(=O)NCCC(=O)N(C)C)C1CC1 | {
"ESOL (logS)": -7.5536357999999995,
"LogP": 1.6847999999999996,
"Molecular Weight": 269.389,
"QED": 0.764338647762541
} | C14H27N3O2 | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N(C)C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)(C)n1cc(C(=O)Nc2ccccc2NCC(F)(F)F)cn1 | {
"ESOL (logS)": -6.948861800000001,
"LogP": 3.864600000000002,
"Molecular Weight": 340.349,
"QED": 0.8883303694755653
} | C16H19F3N4O | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1 | {
"ESOL (logS)": -5.969707000000001,
"LogP": 2.582420000000001,
"Molecular Weight": 323.35200000000003,
"QED": 0.7707309406433969
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2nc(C)ccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2nc(C)ccc2c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1oc(S(N)(=O)=O)cc1C(=O)NCC1(CC(C)C)CCCC1 | {
"ESOL (logS)": -7.627441800000001,
"LogP": 2.57172,
"Molecular Weight": 342.4610000000002,
"QED": 0.8290222377343148
} | C16H26N2O4S | ['[16*]c1cc(S(N)(=O)=O)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)oc1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[8*]CC(C)C', '[15*]C1([15*])CCCC1', ['8', '15']]] |
Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@@H](O)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -11.861889000000003,
"LogP": 4.726740000000004,
"Molecular Weight": 448.3940000000001,
"QED": 0.514567913258328
} | C23H27Cl2N3O2 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])... |
CCOC(CC)C(=O)Nc1cc(OC)c(OC)cc1C | {
"ESOL (logS)": -8.176849,
"LogP": 2.7658200000000015,
"Molecular Weight": 281.35200000000003,
"QED": 0.8346404816258083
} | C15H23NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']]] |
COc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1OC | {
"ESOL (logS)": -15.891078000000004,
"LogP": 5.686600000000006,
"Molecular Weight": 544.6000000000003,
"QED": 0.15414090568574318
} | C32H32O8 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C(=[7*])C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1',... |
O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1 | {
"ESOL (logS)": -5.084759200000001,
"LogP": 2.5074000000000014,
"Molecular Weight": 286.306,
"QED": 0.6731087341486436
} | C16H15FN2O2 | ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCc2ccc(F)cc21'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(F)cc21', ['4', '5']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C/C(=N\O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1 | {
"ESOL (logS)": -4.797659000000001,
"LogP": 2.906900000000001,
"Molecular Weight": 318.76,
"QED": 0.3943260005978332
} | C16H15ClN2O3 | ['[16*]c1ccc(/C(C)=N/O)cc1', '[10*]N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O'] | [['[10*]N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O', '[16*]c1ccc(/C(C)=N/O)cc1', ['10', '16']]] |
CS(=O)(=O)Nc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)n1 | {
"ESOL (logS)": -10.191836600000002,
"LogP": 4.4238000000000035,
"Molecular Weight": 448.52300000000014,
"QED": 0.4523072649301445
} | C24H21FN4O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[16*]c1ccc(F)cc1[16*]', '[8*]CC([8*])[8*]', '[16*]c1cccnc1', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[8*]CC([8*])[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[8*]CC([8*])[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]CC([8*])[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc(F)cc1[16*]', ['14',... |
NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 | {
"ESOL (logS)": -4.990023600000001,
"LogP": 1.0277999999999994,
"Molecular Weight": 323.30800000000005,
"QED": 0.7220636798819982
} | C17H13N3O4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O | {
"ESOL (logS)": -5.1119482000000005,
"LogP": 2.845300000000001,
"Molecular Weight": 235.06599999999997,
"QED": 0.8755136638110982
} | C9H8Cl2O3 | ['[4*][C@H](C)C(=O)O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*][C@H](C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']]] |
O=C(NCCCOCC1CCOC1)Nc1cc(F)ccc1Cl | {
"ESOL (logS)": -8.658473400000002,
"LogP": 3.043800000000001,
"Molecular Weight": 330.78700000000003,
"QED": 0.7554122633324197
} | C15H20ClFN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
COc1ccc2c(-c3ccccc3)cc(SCC(N)=O)nc2c1 | {
"ESOL (logS)": -7.418625000000001,
"LogP": 3.487800000000001,
"Molecular Weight": 324.4050000000001,
"QED": 0.7297045964448449
} | C18H16N2O2S | ['[3*]OC', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccccc1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[3*]OC', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['3', '16']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['11', '14']], ['[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC | {
"ESOL (logS)": -19.138757000000005,
"LogP": 7.853300000000008,
"Molecular Weight": 620.1900000000003,
"QED": 0.1305998092292907
} | C35H42ClN3O5 | ['[3*]OC', '[14*]c1cc(=O)c2cc([16*])c([16*])cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c2cc([16*])c([16*])cc2o1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2cc([16*])c([16*])cc2o1', ['3', '16']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC... |
Cc1noc(C)c1-c1ccc2c(c1)C(O)(c1ccc(F)c(F)c1)C(=O)N2 | {
"ESOL (logS)": -5.290756800000002,
"LogP": 3.424640000000002,
"Molecular Weight": 356.32800000000003,
"QED": 0.7377164700979729
} | C19H14F2N2O3 | ['[16*]c1c(C)noc1C', '[16*]c1ccc2c(c1)C(O)(c1ccc(F)c(F)c1)C(=O)N2'] | [['[16*]c1c(C)noc1C', '[16*]c1ccc2c(c1)C(O)(c1ccc(F)c(F)c1)C(=O)N2', ['16', '16']]] |
NCCOCCOCCO | {
"ESOL (logS)": -4.900455999999999,
"LogP": -1.0294,
"Molecular Weight": 149.19,
"QED": 0.4542393230335842
} | C6H15NO3 | ['[4*]CCN', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']]] |
COc1ccc([C@H](CNC(=O)c2sccc2-n2cccc2)N2CCOCC2)cc1 | {
"ESOL (logS)": -9.220408400000002,
"LogP": 3.3507000000000016,
"Molecular Weight": 411.5270000000002,
"QED": 0.647870829133705
} | C22H25N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cccc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@H]([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*... |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(CO)[C@H](O)C3)CCC[C@@]21C | {
"ESOL (logS)": -10.183808200000005,
"LogP": 4.757000000000005,
"Molecular Weight": 434.6610000000003,
"QED": 0.4657677264612777
} | C27H46O4 | ['[8*][C@H](C)CCCC(C)(C)O', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)C([15*])[C@H](O)C1', '[8*]CO'] | [['[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)C([15*])[C@H](O)C1', ['7', '7']], ['[8*][C@H](C)CCCC(C)(C)O', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']], ['[8*]CO', '[7*]=C1C[C@@H](O)C([15*])[C@H](O)C1', ['8', '15']]] |
O=C(NC1CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 | {
"ESOL (logS)": -8.248380400000002,
"LogP": 3.0847000000000016,
"Molecular Weight": 390.4870000000002,
"QED": 0.7008802993971232
} | C23H26N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cc2cccc([16*])c2o1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc2cccc([16*])c2o1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -2.774952,
"LogP": 1.3175999999999994,
"Molecular Weight": 262.71999999999997,
"QED": 0.788297565556551
} | C13H13ClN3O+ | ['[13*][C@]1(O)C[n+]2cccnc2N1C', '[16*]c1ccc(Cl)cc1'] | [['[13*][C@]1(O)C[n+]2cccnc2N1C', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CCN(C(=O)CNC(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.6483116,
"LogP": 2.4695,
"Molecular Weight": 282.343,
"QED": 0.9155437603358556
} | C17H18N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(=O)NC(CC(=O)Nc1ccccc1C#N)c1ccccc1 | {
"ESOL (logS)": -6.857085000000001,
"LogP": 2.764280000000001,
"Molecular Weight": 307.353,
"QED": 0.8907702553723104
} | C18H17N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[16*]c1ccccc1C#N', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O | {
"ESOL (logS)": -6.685799,
"LogP": 2.2957,
"Molecular Weight": 327.3400000000001,
"QED": 0.47782795916047566
} | C17H17N3O4 | ['[5*]N(C)C', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O'] | [['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', ['8', '10']]] |
CCCCCOc1ccc2c(c1)C(c1ccnnc1)NCC2 | {
"ESOL (logS)": -7.860733400000001,
"LogP": 3.2807000000000013,
"Molecular Weight": 297.40200000000004,
"QED": 0.8312508698588883
} | C18H23N3O | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(c1ccnnc1)NCC2'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(c1ccnnc1)NCC2', ['3', '16']]] |
Cc1nc2ccccc2c(C)c1CC(=O)N1CCC(C(N)=O)C1 | {
"ESOL (logS)": -4.8151892,
"LogP": 1.7279399999999998,
"Molecular Weight": 311.385,
"QED": 0.9375556083354437
} | C18H21N3O2 | ['[16*]c1c(C)nc2ccccc2c1C', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2ccccc2c1C', ['8', '16']]] |
COCCN(CCC#N)C(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -7.485214000000001,
"LogP": 2.7339800000000007,
"Molecular Weight": 281.74300000000005,
"QED": 0.8717671159141427
} | C13H16ClN3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
CC(=O)N(c1ccccc1)c1nc2ccccc2s1 | {
"ESOL (logS)": -5.293681200000001,
"LogP": 3.980900000000002,
"Molecular Weight": 268.341,
"QED": 0.7039789441164159
} | C15H12N2OS | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nn(-c2ccccc2)c2nc(C(F)F)cc(C(F)F)c12 | {
"ESOL (logS)": -6.6800448,
"LogP": 4.604120000000002,
"Molecular Weight": 309.26599999999996,
"QED": 0.6617717146071217
} | C15H11F4N3 | ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[8*]C(F)F', '[8*]C(F)F'] | [['[8*]C(F)F', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['8', '14']], ['[8*]C(F)F', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['8', '16']], ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
CCCOC(=O)n1c2cc(F)ccc2c2oc(C(=O)N3CCOCC3)cc21 | {
"ESOL (logS)": -6.1231126000000025,
"LogP": 3.3937000000000017,
"Molecular Weight": 374.3680000000002,
"QED": 0.702539519503943
} | C19H19FN2O5 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)n1c2cc(F)ccc2c2oc([14*])cc21', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)n1c2cc(F)ccc2c2oc([14*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)n1c2cc(F)ccc2c2oc([14*])cc21', ['6', '14']]] |
O=C(Cn1nnc2ccccc21)NC1CCCCC1 | {
"ESOL (logS)": -4.516140999999999,
"LogP": 1.8801999999999996,
"Molecular Weight": 258.325,
"QED": 0.9140638631508984
} | C14H18N4O | ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@]12C | {
"ESOL (logS)": -15.946606200000005,
"LogP": 6.824800000000008,
"Molecular Weight": 870.4809999999999,
"QED": 0.15089606742148823
} | C46H64ClN3O11 | ['[8*]CC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', '[3*]O[3*]', '[4*]CC#Cc1cccnc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC#Cc1cccnc1', ['3', '4']], ['[3*]OC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', ['3', '4']], ['[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]... |
CCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 | {
"ESOL (logS)": -10.472877400000002,
"LogP": 3.007500000000001,
"Molecular Weight": 539.7020000000001,
"QED": 0.38989425536139755
} | C28H37N5O4S | ['[4*]CC', '[5*]NC(=S)N1CCN([5*])CC1', '[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[5*]NC(=S)N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC', '[5*]NC(=S)N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[5*]... |
CN1[C@H]2CC[C@@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)[C@H]1CC2.Cl | {
"ESOL (logS)": -7.088024400000003,
"LogP": 3.512700000000003,
"Molecular Weight": 387.9070000000001,
"QED": 0.8154235196093536
} | C22H26ClNO3 | ['[15*][C@@H]1CC[C@H]2CC[C@H]1N2C', '[3*]O[3*]', '[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@H]2CC[C@H]1N2C', ['3', '15']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cn[nH]c1-c1cccc(F)c1 | {
"ESOL (logS)": -6.4811744000000004,
"LogP": 2.7477,
"Molecular Weight": 378.40700000000004,
"QED": 0.6524284201586237
} | C21H19FN4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N[C@@H]1c2ccccc2C[C@H]1[15*]', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@@H]1c2ccccc2C[C@H]1[15*]', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@@H]1c2ccccc2C[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=N\c2ccccc2)cc1 | {
"ESOL (logS)": -8.846183800000002,
"LogP": 6.251720000000005,
"Molecular Weight": 371.8710000000001,
"QED": 0.38966538202714923
} | C23H18ClN3 | ['[16*]c1ccc(C)cc1', '[9*]n1cc(/C=N\\c2ccccc2)c([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1cc(/C=N\\c2ccccc2)c([14*])n1', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1cc(/C=N\\c2ccccc2)c([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(-c2cccc(C(F)(F)F)c2)c(Nc2ccc(F)cc2)nn1 | {
"ESOL (logS)": -7.322070600000001,
"LogP": 5.353520000000002,
"Molecular Weight": 347.315,
"QED": 0.6488357886245851
} | C18H13F4N3 | ['[14*]c1nnc(C)cc1[16*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1nnc(C)cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nnc(C)cc1[16*]', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(C)Oc1ccc(F)cc1NC(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -7.203338800000001,
"LogP": 2.0665999999999998,
"Molecular Weight": 325.3840000000002,
"QED": 0.8403711334109654
} | C16H24FN3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']]] |
Fc1ccc(C(F)(F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1 | {
"ESOL (logS)": -8.896900400000003,
"LogP": 4.885700000000003,
"Molecular Weight": 431.43700000000024,
"QED": 0.583539321195557
} | C22H21F4N5 | ['[16*]c1ccc(F)cc1F', '[8*]C([8*])(F)F', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccncc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C([8*])(F)F', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])(F)F', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
COc1ccc(C)cc1CN1CCN(C(=O)Nc2cccnc2)CC1 | {
"ESOL (logS)": -6.312089000000001,
"LogP": 2.7483200000000014,
"Molecular Weight": 340.4270000000001,
"QED": 0.9297298778950802
} | C19H24N4O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
COc1c(N2C[C@@H]3CCCN(CCN4C(=O)/C(=N\NC(N)=S)c5cc(F)ccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"ESOL (logS)": -10.8633256,
"LogP": 2.8061000000000016,
"Molecular Weight": 665.723,
"QED": 0.2426964461733312
} | C32H33F2N7O5S | ['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', '[5*]N1C[C@@H]2CCCN([5*])[C@@H]2C1', '[4*]CCN1C(=O)/C(=N\\NC(N)=S)c2cc(F)ccc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['3', '16']], ['[4*]CCN1C(=O)/C(=N\\NC(N)=S)c2cc(F)ccc21', '[5*]N1C[C@@H]2CCCN([5*])[C@@H]2C1', ['4', '5']], ['[5*]N1C[C@@H]2CCCN([5*])[C@@H]2C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([1... |
C/N=C1\CC(C)(C)C(=O)OC2=C1C(c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O | {
"ESOL (logS)": -9.080924600000005,
"LogP": 5.809600000000006,
"Molecular Weight": 486.5930000000002,
"QED": 0.43663118390766864
} | C28H26N2O4S | ['[10*]N1C(=O)C2=C(/C(=N/C)CC(C)(C)C(=O)O2)C1[13*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccsc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[10*]N1C(=O)C2=C(/C(=N/C)CC(C)(C)C(=O)O2)C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C2=C(/C(=N/C)CC(C)(C)C(=O)O2)C1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccsc1', ['16', '16']]] |
O=S(=O)(Cc1ccc(-n2cccn2)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.804182400000001,
"LogP": 3.4996000000000027,
"Molecular Weight": 332.812,
"QED": 0.7344204883800624
} | C16H13ClN2O2S | ['[8*]CS(=O)(=O)c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[8*]CS(=O)(=O)c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.349280600000004,
"LogP": 2.7273400000000008,
"Molecular Weight": 706.6220000000005,
"QED": 0.08756867437713622
} | C28H28F6N6O7S | ['[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C(=N)N)cc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C(=N)N)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['... |
O=C(N1CCOCC1)N1CCOC2CCCCC21 | {
"ESOL (logS)": -1.9005059999999996,
"LogP": 1.0819999999999996,
"Molecular Weight": 254.32999999999993,
"QED": 0.6494344181261076
} | C13H22N2O3 | ['[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N1CCOC2CCCCC21'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC2CCCCC21', ['1', '5']]] |
CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)c1 | {
"ESOL (logS)": -7.352341200000002,
"LogP": 3.099300000000002,
"Molecular Weight": 374.48100000000017,
"QED": 0.7389679088825468
} | C21H30N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[15*]', ['5', '15']], ['[8*]CO', '[15*]... |
CC(C)C(=O)Nc1ccc(CNC(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.328274600000002,
"LogP": 3.413000000000002,
"Molecular Weight": 317.4330000000001,
"QED": 0.7785867891293694
} | C18H27N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
COc1cc(C(=O)N2CCN(CCCCOc3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)CC2)cc(OC)c1OC | {
"ESOL (logS)": -15.389315200000004,
"LogP": 5.419700000000006,
"Molecular Weight": 620.7910000000002,
"QED": 0.3058011829613396
} | C35H48N4O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1c... |
CCCCN(C)C(=O)CN1C(=O)CNc2cc(F)ccc21 | {
"ESOL (logS)": -6.255621400000001,
"LogP": 1.8426999999999996,
"Molecular Weight": 293.342,
"QED": 0.9010575600947267
} | C15H20FN3O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21'] | [['[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']]] |
COc1cc(Cc2cnc(N)nc2N)cc2c1OCCN2 | {
"ESOL (logS)": -3.8395636,
"LogP": 1.0446999999999997,
"Molecular Weight": 287.32300000000004,
"QED": 0.7736687521136603
} | C14H17N5O2 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)NCCO2', '[8*]C[8*]', '[16*]c1cnc(N)nc1N'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)NCCO2', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c2c(c1)NCCO2', ['8', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)nc1N', ['8', '16']]] |
O=C(Cn1c(-c2nccs2)cc2ccccc21)NCc1ccccn1 | {
"ESOL (logS)": -7.494278200000002,
"LogP": 3.4762000000000013,
"Molecular Weight": 348.4310000000001,
"QED": 0.6006204993881936
} | C19H16N4OS | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', '[14*]c1nccs1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1nccs1', ['14', '14']]] |
N#Cc1ccc(NC(=O)C(=O)N[C@H](Cn2cncn2)c2ccccc2)cc1 | {
"ESOL (logS)": -6.2833048,
"LogP": 1.645979999999999,
"Molecular Weight": 360.37700000000007,
"QED": 0.6718425422870893
} | C19H16N6O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C[8*]', '[9*]n1cncn1', '[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*][C@@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*][C@@H]([8*])C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccnc(NC(=O)Cn2nc(C)c(Br)c2C)n1 | {
"ESOL (logS)": -4.9336512,
"LogP": 1.99956,
"Molecular Weight": 324.1820000000001,
"QED": 0.9371755562263148
} | C12H14BrN5O | ['[14*]c1nccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Br)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccc(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']]] |
Cc1ccc([N+](=O)[O-])c(NCCCCN)c1 | {
"ESOL (logS)": -6.562343799999999,
"LogP": 2.0540199999999995,
"Molecular Weight": 223.27599999999995,
"QED": 0.43910227906111615
} | C11H17N3O2 | ['[16*]c1cc(C)ccc1[N+](=O)[O-]', '[5*]N[5*]', '[4*]CCCCN'] | [['[4*]CCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1[N+](=O)[O-]', ['5', '16']]] |
COc1ccc(CCNC(=O)C2CCCN(C(=O)C3CC3)C2)cc1 | {
"ESOL (logS)": -7.3262286,
"LogP": 2.0024999999999995,
"Molecular Weight": 330.4280000000001,
"QED": 0.8678279453419471
} | C19H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16... |
COc1cc([C@@H](O)[C@H]2OC[C@@H](O)[C@H]2c2ccc(O)c(OC)c2)ccc1O | {
"ESOL (logS)": -6.1266406,
"LogP": 1.6918999999999995,
"Molecular Weight": 362.3780000000001,
"QED": 0.6408641095048185
} | C19H22O7 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[8*]C([8*])O', '[13*][C@H]1OC[C@@H](O)[C@H]1[15*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[13*][C@H]1OC[C@@H](O)[C@H]1[15*]', ['8', '13']], ['[8*]C([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[13*][C@H]1OC[C@@H](O)[C@H]1[15*]', '[16*]c1ccc(O)c([16*])c1', ['15', '16']]] |
O=S(=O)(Cc1ccccc1)NCc1ccccc1Cn1cccn1 | {
"ESOL (logS)": -8.4140332,
"LogP": 2.551000000000001,
"Molecular Weight": 341.4360000000001,
"QED": 0.7181981930699803
} | C18H19N3O2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)c(NC(=O)CSc2nc(C)cs2)c(C)c1 | {
"ESOL (logS)": -6.957802600000002,
"LogP": 4.107580000000003,
"Molecular Weight": 306.456,
"QED": 0.8644513140989005
} | C15H18N2OS2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
CN(C)C(=O)c1cc2ncc(C(=O)Nc3ccc(F)cc3)cc2n1C | {
"ESOL (logS)": -5.5201146,
"LogP": 2.666500000000001,
"Molecular Weight": 340.35800000000006,
"QED": 0.7969962990697549
} | C18H17FN4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1cc2ncc([16*])cc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ncc([16*])cc2n1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ncc([16*])cc2n1C', ['6', '16']]] |
Cc1cc(NC(c2ccccn2)C(F)(F)F)n2nc(C)c(C)c2n1 | {
"ESOL (logS)": -6.1150524000000015,
"LogP": 3.765060000000002,
"Molecular Weight": 335.3330000000001,
"QED": 0.7916259615557323
} | C16H16F3N5 | ['[14*]c1cc(C)nc2c(C)c(C)nn12', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[14*]c1ccccn1'] | [['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2c(C)c(C)nn12', ['5', '14']], ['[4*]C([8*])C(F)(F)F', '[14*]c1ccccn1', ['8', '14']]] |
N#Cc1ccc(CNCC(O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.274697800000001,
"LogP": 2.3814800000000007,
"Molecular Weight": 252.31700000000004,
"QED": 0.8586606409916073
} | C16H16N2O | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1cccc(NC(=O)Cn2cnc3ccccc32)c1 | {
"ESOL (logS)": -5.974756200000001,
"LogP": 2.633400000000001,
"Molecular Weight": 308.341,
"QED": 0.7776662427665996
} | C17H16N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)NCC#N | {
"ESOL (logS)": -10.346632000000001,
"LogP": 0.9982800000000003,
"Molecular Weight": 365.43800000000016,
"QED": 0.21557955437203571
} | C16H27N7O3 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN=[N+]=[N-]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC#N'] | [['[1*]C(=O)CN=[N+]=[N-]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5'... |
Cc1nc(CN2CCN(C(=O)NC(C)C3CCCO3)CC2)cs1 | {
"ESOL (logS)": -5.665676000000001,
"LogP": 1.84622,
"Molecular Weight": 338.4770000000001,
"QED": 0.9101496664398929
} | C16H26N4O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21 | {
"ESOL (logS)": -9.4717272,
"LogP": 3.7675000000000014,
"Molecular Weight": 473.5810000000002,
"QED": 0.3201154293875591
} | C26H31N7O2 | ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccccn1', '[5*]N[5*]', '[15*][C@@H]1CCC[C@H](O)[C@@H]1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@H](O)[C@@H]1O', ['5', '15']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([1... |
CCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -12.725016400000005,
"LogP": 5.260000000000004,
"Molecular Weight": 533.4220000000003,
"QED": 0.2270658584594809
} | C28H25BrN2O4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[8*]CC', '[16*... |
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