smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CCl)c1c(Br)sc(Cl)c1Cl | {
"ESOL (logS)": -5.7706552,
"LogP": 4.2389,
"Molecular Weight": 308.41100000000006,
"QED": 0.5898101134863739
} | C6H2BrCl3OS | ['[6*]C(=O)CCl', '[16*]c1c(Br)sc(Cl)c1Cl'] | [['[6*]C(=O)CCl', '[16*]c1c(Br)sc(Cl)c1Cl', ['6', '16']]] |
CC1Cc2ccccc2N1C(=O)NCc1nnc2n1CCCCC2 | {
"ESOL (logS)": -4.686718200000001,
"LogP": 2.665300000000001,
"Molecular Weight": 325.41600000000017,
"QED": 0.9231283087691193
} | C18H23N5O | ['[5*]N1c2ccccc2CC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([1*])=O', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1 | {
"ESOL (logS)": -11.641570000000005,
"LogP": 4.908400000000004,
"Molecular Weight": 545.6900000000003,
"QED": 0.41988313320399157
} | C28H27N5O3S2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', [... |
Cn1c(=O)[nH]c2c(cnn2-c2ccccc2F)c1=N | {
"ESOL (logS)": -2.1479608999999993,
"LogP": 0.6708699999999995,
"Molecular Weight": 259.24399999999997,
"QED": 0.6733082260541201
} | C12H10FN5O | ['[9*]n1ncc2c(=N)n(C)c(=O)[nH]c21', '[16*]c1ccccc1F'] | [['[9*]n1ncc2c(=N)n(C)c(=O)[nH]c21', '[16*]c1ccccc1F', ['9', '16']]] |
COc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 | {
"ESOL (logS)": -18.874503800000003,
"LogP": 5.568800000000006,
"Molecular Weight": 732.929,
"QED": 0.08503828052415371
} | C37H44N6O6S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]CCC([4*])C[4*]', '[5*]N(C)C', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([4*])C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)... |
Cc1cc(C)c(-c2ccc(N)cc2C)c(C)c1 | {
"ESOL (logS)": -4.471849400000002,
"LogP": 4.169480000000003,
"Molecular Weight": 225.33499999999998,
"QED": 0.7241708303396531
} | C16H19N | ['[16*]c1c(C)cc(C)cc1C', '[16*]c1ccc(N)cc1C'] | [['[16*]c1c(C)cc(C)cc1C', '[16*]c1ccc(N)cc1C', ['16', '16']]] |
CN(Cc1cc(=O)n(C)[nH]1)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.2438624,
"LogP": 2.6566,
"Molecular Weight": 286.16200000000003,
"QED": 0.9420354874116446
} | C12H13Cl2N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(=O)n(C)[nH]1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)[nH]1', ['8', '14']]] |
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1 | {
"ESOL (logS)": -6.460917200000001,
"LogP": 3.5039200000000017,
"Molecular Weight": 298.298,
"QED": 0.7972131589335983
} | C16H14N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[14*]c1ccc(C)o1', ['14', '14']]] |
CC(C)c1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)co1 | {
"ESOL (logS)": -19.253896400000002,
"LogP": 5.460000000000004,
"Molecular Weight": 685.822,
"QED": 0.11297628869080599
} | C38H47N5O7 | ['[8*]C(C)C', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)... |
CCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -9.130463400000002,
"LogP": 2.983600000000001,
"Molecular Weight": 444.96700000000027,
"QED": 0.566563972949488
} | C22H29ClN6O2 | ['[8*]CCCCCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCN([5*])CC1', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]CCCCCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']]] |
C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2cncnc2)c2ccccc12 | {
"ESOL (logS)": -6.374733200000001,
"LogP": 3.437700000000002,
"Molecular Weight": 410.48100000000005,
"QED": 0.5150853597876057
} | C24H22N6O | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1nnc([14*])c2ccccc12', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nnc([14*])c2ccccc12', '[16*]c1cncnc1', ['14', '16']]] |
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1OC | {
"ESOL (logS)": -11.247472000000002,
"LogP": 3.4704000000000024,
"Molecular Weight": 487.60000000000014,
"QED": 0.4821248095741283
} | C29H33N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C(N)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(N)C([8*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*... |
Cc1cc(N2CCOCC2)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2 | {
"ESOL (logS)": -8.521725000000004,
"LogP": 3.6682200000000016,
"Molecular Weight": 526.5720000000002,
"QED": 0.4101539158465257
} | C29H27FN6O3 | ['[14*]c1cc(C)c([16*])cn1', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[6*]C(N)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(C)c([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['5', '16']], ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([16*])cn1', ['6', '16']], ['[9*]n1nc([14*])... |
CCOc1ccc(C2C(C(N)=O)=C(N)Oc3[nH]nc(C)c32)cc1 | {
"ESOL (logS)": -5.0378726,
"LogP": 1.2967199999999997,
"Molecular Weight": 314.345,
"QED": 0.7861566796087703
} | C16H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C2C(C(N)=O)=C(N)Oc3[nH]nc(C)c32)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2C(C(N)=O)=C(N)Oc3[nH]nc(C)c32)cc1', ['3', '16']]] |
Cc1cc(C(=O)NCc2ccccn2)c2ccccc2n1 | {
"ESOL (logS)": -5.322406000000001,
"LogP": 2.868220000000001,
"Molecular Weight": 277.32700000000006,
"QED": 0.8005710655484665
} | C17H15N3O | ['[16*]c1cc(C)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
N#Cc1cccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)c1 | {
"ESOL (logS)": -5.8408218000000005,
"LogP": 2.04968,
"Molecular Weight": 335.40700000000004,
"QED": 0.9284820504676399
} | C20H21N3O2 | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC1CCCC1NC(=O)c1cc(F)c(N)c(F)c1 | {
"ESOL (logS)": -4.185737999999999,
"LogP": 2.4654,
"Molecular Weight": 254.27999999999997,
"QED": 0.7964647766321864
} | C13H16F2N2O | ['[15*]C1CCCC1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(N)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(N)c(F)c1', ['6', '16']]] |
O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCC(O)CO)cc2)s1 | {
"ESOL (logS)": -6.586886,
"LogP": 0.8433000000000002,
"Molecular Weight": 403.48500000000007,
"QED": 0.36120958428611843
} | C18H17N3O4S2 | ['[7*]=C1NC(=S)NC1=O', '[7*]=Cc1ccc([14*])s1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(O)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1NC(=S)NC1=O', '[7*]=Cc1ccc([14*])s1', ['7', '7']], ['[7*]=Cc1ccc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ncc(-c2cc3c(n2C(C)C)C(C)(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 | {
"ESOL (logS)": -10.724196200000003,
"LogP": 5.472600000000005,
"Molecular Weight": 568.4610000000001,
"QED": 0.3064240901567671
} | C28H27Cl2N5O4 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[9*]n1c([14*])cc2c1C(C)(c1ccc(Cl)cc1)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)c(=O)n(C)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[8*]C(C)C', '[9*]n1c([14*])cc2c1C(C)(c1ccc(Cl)cc1)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])cc2c1C(C)(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(Cl)c(=O)n(C)c1', ['10', '16']], ['[9*]n1c([14*])cc2c1C(C)(c1cc... |
Cc1ccc(-c2nnc(CSc3nnc(C)s3)o2)cc1 | {
"ESOL (logS)": -6.4285412000000015,
"LogP": 3.4972400000000023,
"Molecular Weight": 304.40000000000003,
"QED": 0.6873617429699603
} | C13H12N4OS2 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)s1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cc2c(cc1OC)CN(C(=O)Nc1ccoc1C)CC2 | {
"ESOL (logS)": -5.7045280000000025,
"LogP": 3.195420000000002,
"Molecular Weight": 316.35700000000014,
"QED": 0.9442660290371085
} | C17H20N2O4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccoc1C'] | [['[1*]C([1*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccoc1C', ['5', '16']]] |
COc1ccc(Cl)cc1C=CC=Nc1ccccc1O | {
"ESOL (logS)": -7.136062200000002,
"LogP": 4.4699000000000035,
"Molecular Weight": 287.74600000000004,
"QED": 0.8430602334824253
} | C16H14ClNO2 | ['[3*]OC', '[7*]=Cc1cc(Cl)ccc1[16*]', '[7*]=CC=Nc1ccccc1O'] | [['[3*]OC', '[7*]=Cc1cc(Cl)ccc1[16*]', ['3', '16']], ['[7*]=Cc1cc(Cl)ccc1[16*]', '[7*]=CC=Nc1ccccc1O', ['7', '7']]] |
CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1 | {
"ESOL (logS)": -12.403742000000001,
"LogP": 1.9519999999999997,
"Molecular Weight": 491.61000000000035,
"QED": 0.4674712517040803
} | C24H33N3O6S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC... |
CCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | {
"ESOL (logS)": -5.171448600000001,
"LogP": 2.483320000000001,
"Molecular Weight": 302.73500000000007,
"QED": 0.6430509631088563
} | C12H11ClO5S | ['[3*]OS(=O)(=O)CC', '[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1'] | [['[3*]OS(=O)(=O)CC', '[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1', ['3', '16']]] |
Cc1cscc1Cc1c[nH]cn1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -5.4746570000000006,
"LogP": 2.0822199999999995,
"Molecular Weight": 294.33200000000005,
"QED": 0.7490141886136902
} | C13H14N2O4S | ['[16*]c1cscc1C', '[8*]C[8*]', '[14*]c1c[nH]cn1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[8*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cscc1C', ['8', '16']]] |
CCOC[C@H]1CCCN(C(=O)CC2(O)CCCC2)C1 | {
"ESOL (logS)": -6.178908,
"LogP": 1.9566999999999999,
"Molecular Weight": 269.38499999999993,
"QED": 0.8297455956405501
} | C15H27NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[1*]C(=O)C[8*]', '[15*]C1(O)CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCC1', ['8', '15']]] |
Cc1ccccc1-c1ccccc1C(=O)N1CC[C@@]2(CN(C)C(=O)O2)C1 | {
"ESOL (logS)": -5.391685200000001,
"LogP": 3.3287200000000015,
"Molecular Weight": 350.4180000000001,
"QED": 0.8347137036360038
} | C21H22N2O3 | ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CC[C@]2(C1)CN(C)C(=O)O2'] | [['[1*]C([6*])=O', '[5*]N1CC[C@]2(C1)CN(C)C(=O)O2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', ['16', '16']]] |
Cc1cccc(N2CCN(C(=O)c3cc(C)oc3C)CC2)c1 | {
"ESOL (logS)": -4.967367000000001,
"LogP": 3.1672600000000015,
"Molecular Weight": 298.3860000000001,
"QED": 0.8542626297778728
} | C18H22N2O2 | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
COc1ccccc1C(C)NC(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -7.174879200000001,
"LogP": 3.252200000000002,
"Molecular Weight": 298.386,
"QED": 0.9210043820237678
} | C18H22N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1(C)Oc2ccc(NC(=O)c3ccc(-n4cncn4)nc3)cc2O1 | {
"ESOL (logS)": -5.1492988,
"LogP": 2.4219,
"Molecular Weight": 337.33900000000006,
"QED": 0.7890947231545673
} | C17H15N5O3 | ['[16*]c1ccc2c(c1)OC(C)(C)O2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(C)(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 | {
"ESOL (logS)": -8.319964800000003,
"LogP": 4.2371000000000025,
"Molecular Weight": 404.28900000000016,
"QED": 0.6447720583090041
} | C17H14BrN3O2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[9*]n1c([14*])nnc1Br', '[16*]c1ccc([16*])c2ccccc12', '[15*]C1CC1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1Br', '[16*]c1ccc([16*])c2ccccc12', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1Br', ['11', '14']], ['[15*]C1CC1', '[16*]c1ccc([16*])c2ccccc12', ['15', '16']]] |
CCCCN1C(=O)C(O)(CC(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc21 | {
"ESOL (logS)": -12.472336000000002,
"LogP": 1.4958000000000016,
"Molecular Weight": 591.6100000000002,
"QED": 0.27463074619174255
} | C29H37NO12 | ['[8*]CC(=O)CC1(O)C(=O)N(CCCC)c2ccccc21', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
O=C(OCCF)[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 | {
"ESOL (logS)": -8.349825600000003,
"LogP": 3.829100000000002,
"Molecular Weight": 429.27300000000014,
"QED": 0.5715020475497384
} | C18H21FINO2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCF', '[15*][C@H]1[C@@H]([15*])C[C@@H]2CC[C@H]1N2', '[16*]c1cccc(/C=C\\I)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@H]1[C@@H]([15*])C[C@@H]2CC[C@H]1N2', ['6', '15']], ['[15*][C@H]1[C@@H]([15*])C[C@@H]2CC[C@H]1N2', '[16*]c1cccc(/C=C\\I)c1', ['15', '16']]] |
CN(C(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1 | {
"ESOL (logS)": -5.6996948,
"LogP": 3.0900000000000016,
"Molecular Weight": 294.3539999999999,
"QED": 0.8725131184815341
} | C18H18N2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COCCCn1ccc(NC(=O)NC2(c3ccc(Cl)cc3)CC2)n1 | {
"ESOL (logS)": -8.918564800000002,
"LogP": 3.3838000000000017,
"Molecular Weight": 348.8340000000001,
"QED": 0.7535525653172744
} | C17H21ClN4O2 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ... |
COc1ccc(C)cc1-c1csc(NC(=O)c2ccoc2)n1 | {
"ESOL (logS)": -6.855693800000003,
"LogP": 3.972420000000003,
"Molecular Weight": 314.36600000000004,
"QED": 0.7910551212169102
} | C16H14N2O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1[16*]', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)Cc2cn(CCCC3CCNCC3)c3ccccc23)C(=O)O)cc1 | {
"ESOL (logS)": -13.188802800000001,
"LogP": 2.8199200000000006,
"Molecular Weight": 540.6860000000005,
"QED": 0.27962712875837686
} | C28H36N4O5S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[8*]CCC[8*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]CCC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CCC[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[1*]C... |
CC1CC(C)CN(C(=O)c2cccc(C(F)(F)F)c2)C1 | {
"ESOL (logS)": -4.691720800000002,
"LogP": 3.823500000000003,
"Molecular Weight": 285.309,
"QED": 0.7677620497455971
} | C15H18F3NO | ['[5*]N1CC(C)CC(C)C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C(=O)Cc1ccc(Cl)cc1)C(C)(C)C#N | {
"ESOL (logS)": -5.147660200000001,
"LogP": 2.643080000000001,
"Molecular Weight": 250.72899999999998,
"QED": 0.8278677914124051
} | C13H15ClN2O | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C(C)(C)C#N'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(N2CN(C)S(=O)(=O)c3cccnc32)cc1 | {
"ESOL (logS)": -3.4454556000000007,
"LogP": 2.11972,
"Molecular Weight": 289.36000000000007,
"QED": 0.8066862063860011
} | C14H15N3O2S | ['[16*]c1ccc(C)cc1', '[5*]N1CN(C)S(=O)(=O)c2cccnc21'] | [['[5*]N1CN(C)S(=O)(=O)c2cccnc21', '[16*]c1ccc(C)cc1', ['5', '16']]] |
O=C(NCC1(C2CC2)CC1)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -8.2598304,
"LogP": 2.645500000000001,
"Molecular Weight": 296.317,
"QED": 0.8412935555821226
} | C15H18F2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C2CC2)CC1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[15*]C1(C2CC2)CC1', ['8', '15']]] |
COc1ccc(CNC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 | {
"ESOL (logS)": -6.2768604,
"LogP": 1.7905999999999995,
"Molecular Weight": 323.35200000000003,
"QED": 0.7496128141105292
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@@H]1NCCOC/C=C\CCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O | {
"ESOL (logS)": -7.334079600000002,
"LogP": 2.893300000000001,
"Molecular Weight": 533.1130000000003,
"QED": 0.4458886525449772
} | C28H41ClN4O4 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NCCOC/C=C\\CCNC(=O)[C@H]([13*])NC(=O)C2(CCCC2)NC1=O', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*][C@@H](C)CC', '[13*][C@@H]1NCCOC/C=C\\CCNC(=O)[C@H]([13*])NC(=O)C2(CCCC2)NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NCCOC/C=C\\CCNC(=O)[C@H]([13*])NC(=O)C2(CCCC2)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)N4CCCCC4)c(N)c23)CO1 | {
"ESOL (logS)": -5.472833800000003,
"LogP": 3.192500000000001,
"Molecular Weight": 430.57400000000035,
"QED": 0.7881239918556906
} | C22H30N4O3S | ['[14*]c1nc2sc([14*])c(N)c2c2c1COC(C)(C)C2', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2sc([14*])c(N)c2c2c1COC(C)(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2sc([14*])c(N)c2c2c1COC(C)(C)C2', ['6', '14']]] |
Cc1cc(NC(=O)N2CCCC2c2ccccc2)no1 | {
"ESOL (logS)": -4.849956600000001,
"LogP": 3.3520200000000013,
"Molecular Weight": 271.32000000000005,
"QED": 0.9107965978227961
} | C15H17N3O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(=O)NCCNC(=O)NC(C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.126174799999999,
"LogP": 1.8362999999999996,
"Molecular Weight": 283.759,
"QED": 0.7217622637486201
} | C13H18ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ncc(Cl)c(C(=O)N2CCc3cc(F)ccc3C2)n1 | {
"ESOL (logS)": -4.0264806,
"LogP": 2.776020000000001,
"Molecular Weight": 305.74,
"QED": 0.8136529442225887
} | C15H13ClFN3O | ['[14*]c1nc(C)ncc1Cl', '[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1Cl', ['6', '14']]] |
COC(=O)c1ccc(C(=O)Nc2c(F)cccc2F)cc1 | {
"ESOL (logS)": -5.4940996,
"LogP": 3.003700000000001,
"Molecular Weight": 291.253,
"QED": 0.8844011287246939
} | C15H11F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC | {
"ESOL (logS)": -11.653386400000006,
"LogP": 5.712880000000006,
"Molecular Weight": 444.5600000000003,
"QED": 0.41552992590186194
} | C25H24N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1sc(/N=C/c2ccc([16*])cc2)c(C#N)c1C', '[5*]N([5*])C', '[4*]CCC#N', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1sc(/N=C/c2ccc([16*])cc2)c(C#N)c1C', ['5', '16']], ['[14*]c1sc(/N=C/c2ccc([16*])cc2)c(C#N)c1C', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]... |
Cc1cc(N)ccc1NC(=O)CN1CCCc2ccccc21 | {
"ESOL (logS)": -5.431560800000001,
"LogP": 2.9685200000000016,
"Molecular Weight": 295.38599999999997,
"QED": 0.8559193672406219
} | C18H21N3O | ['[16*]c1ccc(N)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']]] |
O=C(O)C(F)(Cc1cnc2ccc(-c3ccccc3)cn12)P(=O)(O)O | {
"ESOL (logS)": -6.893764800000001,
"LogP": 2.4719000000000007,
"Molecular Weight": 364.26900000000006,
"QED": 0.5998125599658853
} | C16H14FN2O5P | ['[8*]CC(F)(C(=O)O)P(=O)(O)O', '[14*]c1cnc2ccc([16*])cn12', '[16*]c1ccccc1'] | [['[8*]CC(F)(C(=O)O)P(=O)(O)O', '[14*]c1cnc2ccc([16*])cn12', ['8', '14']], ['[14*]c1cnc2ccc([16*])cn12', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)COC1CCN(C(=O)CCc2nccs2)CC1 | {
"ESOL (logS)": -7.5796622000000005,
"LogP": 2.739300000000001,
"Molecular Weight": 296.43600000000004,
"QED": 0.810393585074081
} | C15H24N2O2S | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
CN1CCN(C(=S)c2cn(CCOc3ccccc3)c3ccccc23)CC1 | {
"ESOL (logS)": -7.924295800000002,
"LogP": 3.643200000000003,
"Molecular Weight": 379.5290000000001,
"QED": 0.6307266627270657
} | C22H25N3OS | ['[9*]n1cc(C(=S)N2CCN(C)CC2)c2ccccc21', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cc(C(=S)N2CCN(C)CC2)c2ccccc21', ['8', '9']]] |
CC(CNC(=O)c1ccc2c(c1)OCCO2)COCc1ccccc1 | {
"ESOL (logS)": -8.7222384,
"LogP": 3.0405000000000015,
"Molecular Weight": 341.407,
"QED": 0.8409252722356437
} | C20H23NO4 | ['[4*]CC(C)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(SCC(=O)NCC(O)C2CC2)cc1 | {
"ESOL (logS)": -7.4234094,
"LogP": 1.6743999999999999,
"Molecular Weight": 281.377,
"QED": 0.7465579679698044
} | C14H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 | {
"ESOL (logS)": -5.897953000000001,
"LogP": 3.478600000000002,
"Molecular Weight": 329.4250000000001,
"QED": 0.9054294102382389
} | C17H19N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COC(=O)c1ccc(NCc2ccc(=O)[nH]c2)cc1 | {
"ESOL (logS)": -5.1226854,
"LogP": 1.7735999999999998,
"Molecular Weight": 258.277,
"QED": 0.8198639687327832
} | C14H14N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(=O)[nH]c1', ['8', '16']]] |
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)C)cc12 | {
"ESOL (logS)": -4.975726000000002,
"LogP": 3.236320000000002,
"Molecular Weight": 303.3620000000001,
"QED": 0.7287275838302839
} | C15H14FN3OS | ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc(C(C)NC(=O)c2cccc(C(=O)N(C)C)c2)cc1F | {
"ESOL (logS)": -6.733959000000002,
"LogP": 3.326920000000002,
"Molecular Weight": 328.38700000000006,
"QED": 0.9357772875935875
} | C19H21FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CCCCNc1nc(N)nc(C)c1CCCC1CCCCC1 | {
"ESOL (logS)": -10.075587000000002,
"LogP": 4.482220000000004,
"Molecular Weight": 304.4820000000001,
"QED": 0.6948895579698584
} | C18H32N4 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc(N)nc(C)c1[16*]', '[8*]CCC[8*]', '[15*]C1CCCCC1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(C)c1[16*]', ['5', '14']], ['[8*]CCC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CCC[8*]', '[14*]c1nc(N)nc(C)c1[16*]', ['8', '16']]] |
Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1 | {
"ESOL (logS)": -8.293339000000003,
"LogP": 3.9959200000000017,
"Molecular Weight": 456.4370000000002,
"QED": 0.4132317315098609
} | C24H17FN6O3 | ['[9*]n1nc([14*])c(C)cc1=O', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncnc2[nH]ccc12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)cc1=O', ['6', '14']], ['[9*]n1nc([14*])c(C)cc1=O', '[16*]c1cccc(F)c1', ['9', '16... |
C#CCCOC(=O)C(C)NS(=O)(=O)c1c(C)nn(C)c1C | {
"ESOL (logS)": -5.931201,
"LogP": 0.27024000000000004,
"Molecular Weight": 313.379,
"QED": 0.46238732615380335
} | C13H19N3O4S | ['[4*]CCC#C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC#C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']]] |
COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3[nH]2)n1 | {
"ESOL (logS)": -7.150947799999999,
"LogP": 2.1008999999999998,
"Molecular Weight": 345.384,
"QED": 0.6595954724619354
} | C15H15N5O3S | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', ['11', '14']]] |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1Cc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -9.169425000000004,
"LogP": 4.472100000000003,
"Molecular Weight": 538.7100000000003,
"QED": 0.5437547225736111
} | C30H38N2O5S | ['[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCn1cc(NC(=O)c2cc(=O)c3ccc(OC)cc3o2)cn1 | {
"ESOL (logS)": -5.7108296,
"LogP": 2.2702999999999998,
"Molecular Weight": 313.31300000000005,
"QED": 0.7982035671423473
} | C16H15N3O4 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(CN1C(=O)S/C(=C\C2=C(Cl)c3ccccc3CCC2)C1=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.213561200000004,
"LogP": 6.0884000000000045,
"Molecular Weight": 458.3660000000002,
"QED": 0.411221908003898
} | C23H17Cl2NO3S | ['[6*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=CC1=C(Cl)c2ccccc2CCC1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=CC1=C(Cl)c2ccccc2CCC1', ['7', '7']], ['[6*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
Cc1nc2cc(OCc3cc(C(=O)NNC(=O)c4ccncc4)no3)ccc2s1 | {
"ESOL (logS)": -7.082605000000001,
"LogP": 2.6415200000000008,
"Molecular Weight": 409.4270000000001,
"QED": 0.4863648374690959
} | C19H15N5O4S | ['[16*]c1ccc2sc(C)nc2c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[6*]C(=O)NNC([6*])=O', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2sc(C)nc2c1', ['3', '16']], ['[6*]C(=O)NNC([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C | {
"ESOL (logS)": -11.758124400000003,
"LogP": 6.695520000000005,
"Molecular Weight": 470.3140000000002,
"QED": 0.3762921989835163
} | C20H18Cl2NO4PS | ['[4*]CC', '[3*]OP(=O)(Nc1cc([14*])sc1[14*])c1ccc(Cl)cc1C', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)O'] | [['[3*]OP(=O)(Nc1cc([14*])sc1[14*])c1ccc(Cl)cc1C', '[4*]CC', ['3', '4']], ['[6*]C(=O)O', '[3*]OP(=O)(Nc1cc([14*])sc1[14*])c1ccc(Cl)cc1C', ['6', '14']], ['[3*]OP(=O)(Nc1cc([14*])sc1[14*])c1ccc(Cl)cc1C', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@H]3C[C@H](OC(C)=O)[C@H](C)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -10.749280400000004,
"LogP": 1.0933000000000024,
"Molecular Weight": 614.5970000000003,
"QED": 0.2512487710302792
} | C28H38O15 | ['[1*]C(=O)CC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(=O)C1=CO[C@@H]([13*])[C@@H]2[C@@H](C)[C@@H]([15*])C[C@H]12', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CO[C@@H]([13*])[C@@H]2[C@@H](C)[C@@H]([15*])C[C@H]12', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[... |
O=C(Cc1cc(-c2ccc3c(c2)OCCO3)on1)NC1CC1 | {
"ESOL (logS)": -5.4843038,
"LogP": 1.9338999999999997,
"Molecular Weight": 300.314,
"QED": 0.9337155977802858
} | C16H16N2O4 | ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
CCN(CC)C(=O)CCC(=O)N1CCCc2cccc(F)c21 | {
"ESOL (logS)": -7.0422672,
"LogP": 2.7535000000000007,
"Molecular Weight": 306.381,
"QED": 0.839049556977743
} | C17H23FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCCc2cccc(F)c21'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCCc2cccc(F)c21', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
NC1=C(c2ccc(Br)cc2)C(=O)C2CCc3ccccc3N12 | {
"ESOL (logS)": -4.711172000000001,
"LogP": 3.480500000000002,
"Molecular Weight": 355.23500000000007,
"QED": 0.8520567824068856
} | C18H15BrN2O | ['NC1=C(c2ccc(Br)cc2)C(=O)C2CCc3ccccc3N12'] | [] |
Cc1ccc(S(=O)(=O)CC(=O)Nc2cc(Cl)ccc2C)cc1 | {
"ESOL (logS)": -6.753154800000003,
"LogP": 3.3692400000000022,
"Molecular Weight": 337.8280000000001,
"QED": 0.9299230051783053
} | C16H16ClNO3S | ['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
COc1ccc(/C=C/C(=O)C2=Cc3cc(OC)ccc3OC2)cc1 | {
"ESOL (logS)": -7.644755000000002,
"LogP": 3.762100000000003,
"Molecular Weight": 322.36000000000007,
"QED": 0.7863126557848977
} | C20H18O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C1=Cc2cc([16*])ccc2OC1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=CC(=O)C1=Cc2cc([16*])ccc2OC1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C1=Cc2cc([16*])ccc2OC1', ['7', '7']]] |
CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N | {
"ESOL (logS)": -4.747838,
"LogP": 2.045,
"Molecular Weight": 300.24,
"QED": 0.877058688093866
} | C12H11F3N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1ncc([16*])c1N', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CSc1ccc(C2CC(c3cccc(N)c3)=NN2c2ccccc2)cc1 | {
"ESOL (logS)": -8.067119600000002,
"LogP": 5.346400000000004,
"Molecular Weight": 359.49800000000005,
"QED": 0.5044273851730594
} | C22H21N3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2cccc(N)c2)=NN1c1ccccc1'] | [['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[13*]C1CC(c2cccc(N)c2)=NN1c1ccccc1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
C=CCCC1(O)C(O)C(CO)O[C@H](O[C@@]2(CO)OC(CO)C(O)C2O)C1O | {
"ESOL (logS)": -4.406315800000002,
"LogP": -4.059199999999998,
"Molecular Weight": 396.389,
"QED": 0.18633313833200899
} | C16H28O11 | ['[8*]CCC=C', '[13*]C1O[C@H]([13*])C(O)C([15*])(O)C1O', '[8*]CO', '[3*]O[3*]', '[13*]C1OC([13*])([13*])C(O)C1O', '[8*]CO', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1OC([13*])([13*])C(O)C1O', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@H]([13*])C(O)C([15*])(O)C1O', ['3', '13']], ['[8*]CO', '[13*]C1O[C@H]([13*])C(O)C([15*])(O)C1O', ['8', '13']], ['[8*]CO', '[13*]C1OC([13*])([13*])C(O)C1O', ['8', '13']], ['[8*]CO', '[13*]C1OC([13*])([13*])C(O)C1O', ['8', '13']], ['[... |
CN(C)C1=NC(=O)C2(CCN(Cc3ccccc3C#N)CC2)N1 | {
"ESOL (logS)": -3.4469882000000003,
"LogP": 0.9402799999999996,
"Molecular Weight": 311.38900000000007,
"QED": 0.8799391183413457
} | C17H21N5O | ['[5*]N1CCC2(CC1)NC(N(C)C)=NC2=O', '[4*]C[8*]', '[16*]c1ccccc1C#N'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)NC(N(C)C)=NC2=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
N#Cc1ccc(C(F)(F)F)c(N2CCC(Nc3cccnn3)CC2)c1 | {
"ESOL (logS)": -5.989760200000001,
"LogP": 3.447980000000001,
"Molecular Weight": 347.3440000000001,
"QED": 0.9212566112408328
} | C17H16F3N5 | ['[16*]c1ccc(C#N)cc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cccnn1'] | [['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['8', '16']]] |
COC(C)c1noc(CN(C)c2ncc(Br)cn2)n1 | {
"ESOL (logS)": -6.351171000000001,
"LogP": 1.9659,
"Molecular Weight": 328.17,
"QED": 0.8301673221455051
} | C11H14BrN5O2 | ['[3*]OC', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1ncc(Br)cn1'] | [['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc(Br)cn1', ['5', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CSc1ccccc1NC(=O)C(C)N1CCOCC1 | {
"ESOL (logS)": -5.5110876,
"LogP": 2.0676999999999994,
"Molecular Weight": 280.39300000000003,
"QED": 0.8573680865270339
} | C14H20N2O2S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1ccc(-c2cnn3c(=O)c(-c4cc[nH]n4)n[nH]c23)cc1 | {
"ESOL (logS)": -4.377945199999999,
"LogP": 1.4832999999999996,
"Molecular Weight": 308.301,
"QED": 0.5968085543918372
} | C15H12N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c2c([16*])cnn2c1=O', '[14*]c1cc[nH]n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1n[nH]c2c([16*])cnn2c1=O', '[14*]c1cc[nH]n1', ['14', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c2c([16*])cnn2c1=O', ['16', '16']]] |
Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12 | {
"ESOL (logS)": -3.4448564000000013,
"LogP": 3.2352200000000018,
"Molecular Weight": 295.269,
"QED": 0.39995552413287305
} | C17H10FNO3 | ['Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12'] | [] |
CC(C)CNC(=O)NC(=O)[C@H](C)[NH+]1CCC[C@H](c2nnc3ccccn23)C1 | {
"ESOL (logS)": -5.555579200000002,
"LogP": 0.3619000000000019,
"Molecular Weight": 373.48100000000005,
"QED": 0.7056643043695484
} | C19H29N6O2+ | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]1CCC[C@H]([15*])C1', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[14*]c1nnc2ccccn12', '[5*][NH+]1CCC[C@H]([15*])C1', ['14', '15']... |
Cc1cccc(-n2nnnc2SCC(O)c2ccccc2)c1 | {
"ESOL (logS)": -6.7766122000000015,
"LogP": 2.7964200000000012,
"Molecular Weight": 312.398,
"QED": 0.7339851966709855
} | C16H16N4OS | ['[16*]c1cccc(C)c1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[4*]CC([8*])O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCC(OC)C(=O)NC1(c2noc(C)n2)CCCC1 | {
"ESOL (logS)": -5.865207399999999,
"LogP": 1.6885199999999994,
"Molecular Weight": 267.32899999999995,
"QED": 0.8780202971232175
} | C13H21N3O3 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[14*]c1noc(C)n1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CC(=O)NC(C(=O)Nc1ccc(Br)cc1Cl)C(C)C | {
"ESOL (logS)": -6.708439000000001,
"LogP": 3.2017000000000015,
"Molecular Weight": 347.6400000000001,
"QED": 0.8784851757173809
} | C13H16BrClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[16*]c1ccc(Br)cc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1Cl', ['5', '16']]] |
CCCCNc1nc(N)c2c(n1)nc(O)n2-c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -8.4504266,
"LogP": 3.982300000000002,
"Molecular Weight": 374.4480000000001,
"QED": 0.44126173810780156
} | C21H22N6O | ['[4*]CCCC', '[5*]N[5*]', '[9*]n1c(O)nc2nc([14*])nc(N)c21', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(O)nc2nc([14*])nc(N)c21', ['5', '14']], ['[9*]n1c(O)nc2nc([14*])nc(N)c21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1 | {
"ESOL (logS)": -8.594179400000002,
"LogP": 3.3202000000000007,
"Molecular Weight": 475.5570000000002,
"QED": 0.4361851722009497
} | C24H29N9O2 | ['[5*]N(C)C', '[4*]C[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1Cc2c(n[nH]c2[14*])C1(C)C', '[5*]N[5*]', '[14*]c1ncnc2c1ncn2C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1Cc2c(n[nH]c2[14*])C1(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[5*]N1Cc2c(n[nH]c2[14*])C1(C)C', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2c1ncn2C', ['5', '... |
CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1 | {
"ESOL (logS)": -8.911225800000004,
"LogP": 5.3498000000000046,
"Molecular Weight": 516.589,
"QED": 0.5068191060968015
} | C26H27F3N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[5*]N1CCC2(CC1)CCN([5*])c1ccccc1O2', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CCN([5*])c1ccccc1O2', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])c1ccccc1O2', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(... |
O=C(O)/C=C/c1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -8.569799000000003,
"LogP": 5.8921000000000054,
"Molecular Weight": 374.47999999999996,
"QED": 0.6559075210568923
} | C25H26O3 | ['[7*]=CC(=O)O', '[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', '[7*]=C1C2CCCC1CCC2'] | [['[7*]=CC(=O)O', '[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', ['7', '7']], ['[7*]=Cc1ccc(C(=[7*])c2ccc(O)cc2)cc1', '[7*]=C1C2CCCC1CCC2', ['7', '7']]] |
CCCCCC(=O)Nc1ncc(Cc2cccc3ccccc23)s1 | {
"ESOL (logS)": -10.260268200000002,
"LogP": 5.4059000000000035,
"Molecular Weight": 338.476,
"QED": 0.5855724453978396
} | C20H22N2OS | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
COC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1 | {
"ESOL (logS)": -5.575559400000003,
"LogP": 3.6917000000000026,
"Molecular Weight": 364.48200000000014,
"QED": 0.6984018988295939
} | C21H32O5 | ['[3*]OC', '[1*]C(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H]([15*])C(=O)C1', '[8*]C(C)C'] | [['[1*]C(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H]([15*])C(=O)C1', '[3*]OC', ['1', '3']], ['[8*]C(C)C', '[1*]C(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)C(=O)C[C@H]([15*])C(=O)C1', ['8', '15']]] |
CNc1ncc(C(=O)OCc2cccc(C)c2)c2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -7.146532000000002,
"LogP": 3.091420000000001,
"Molecular Weight": 363.37700000000007,
"QED": 0.5444743739347088
} | C19H17N5O3 | ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[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*]c1cccc(C)c1', ['8', '16']], ['[14*]c1nc2c([16*])cnc([14*])n2n1', '[14*]c1ccco1', ['14'... |
CC1CN(CC(=O)N2CCCCC2)c2ccccc2S1 | {
"ESOL (logS)": -4.8124894000000005,
"LogP": 2.9997000000000016,
"Molecular Weight": 290.43199999999996,
"QED": 0.8363401811221874
} | C16H22N2OS | ['[5*]N1CC(C)Sc2ccccc21', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)Sc2ccccc21', ['4', '5']]] |
O=C(NCc1nc2ccccc2s1)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.530507200000001,
"LogP": 3.1026000000000007,
"Molecular Weight": 308.36600000000004,
"QED": 0.610721121068072
} | C16H12N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COc1ccc(CNC(=O)c2cc(Oc3ccc(/C=C/c4ccncc4)cc3)ccn2)cc1 | {
"ESOL (logS)": -11.464570800000004,
"LogP": 5.377900000000004,
"Molecular Weight": 437.4990000000001,
"QED": 0.40074366198272665
} | C27H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[7*]=Cc1ccc([16*])cc1',... |
CCOC(=O)NCCC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1 | {
"ESOL (logS)": -9.280714600000001,
"LogP": 2.7654000000000014,
"Molecular Weight": 361.37300000000005,
"QED": 0.7546032638325217
} | C18H20FN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['... |
CCN(Cc1ccccc1)C(=O)c1ccnc(-n2cncn2)c1 | {
"ESOL (logS)": -6.5801114,
"LogP": 2.3246,
"Molecular Weight": 307.35699999999997,
"QED": 0.725460593341567
} | C17H17N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
O=C1CCN(CCC(=O)c2cc(Cl)ccc2F)CC1 | {
"ESOL (logS)": -6.072710000000001,
"LogP": 2.716800000000001,
"Molecular Weight": 283.7300000000001,
"QED": 0.7975244656747739
} | C14H15ClFNO2 | ['[5*]N1CCC(=O)CC1', '[4*]CCC([6*])=O', '[16*]c1cc(Cl)ccc1F'] | [['[4*]CCC([6*])=O', '[5*]N1CCC(=O)CC1', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1cc(Cl)ccc1F', ['6', '16']]] |
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