smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nc2cc(N(C)CC(C)C#N)c(N)cc2s1 | {
"ESOL (logS)": -5.0314331999999995,
"LogP": 2.7828,
"Molecular Weight": 260.366,
"QED": 0.8617188936094187
} | C13H16N4S | ['[16*]c1cc2nc(C)sc2cc1N', '[5*]N([5*])C', '[4*]CC(C)C#N'] | [['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc2nc(C)sc2cc1N', ['5', '16']]] |
O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(Br)c1 | {
"ESOL (logS)": -9.335255000000004,
"LogP": 4.755100000000003,
"Molecular Weight": 515.4100000000001,
"QED": 0.362477764780534
} | C22H15BrN2O4S2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[4*]CC[8*]', '[3*]OC(=S)N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]OC(=S)N([5*])[5*]', ['1', '5']], ['[3*]OC(=S)N([5*])[5*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC(=S)N([5*])[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21 | {
"ESOL (logS)": -4.1814776,
"LogP": 1.4399000000000002,
"Molecular Weight": 302.313,
"QED": 0.6738770514920663
} | C14H15FN6O | ['[8*][C@H](C)CN', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c(O)c1'] | [['[8*][C@H](C)CN', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c(O)c1', ['14', '16']]] |
Cc1c(N)ccc2c(N(C)c3ccccc3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N(C)c6ccccc6)c6ccc(N)c(C)c65)cc4)cc3)c12 | {
"ESOL (logS)": -18.294059600000004,
"LogP": 9.76684,
"Molecular Weight": 734.9920000000002,
"QED": 0.10264903504864924
} | C50H50N6+2 | ['[8*]C[n+]1ccc([16*])c2ccc(N)c(C)c21', '[5*]N([5*])C', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[n+]1ccc([16*])c2ccc(N)c(C)c21', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])c2ccc(N)c(C)c21', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])c2ccc(N)c(C)c21', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[n+]1ccc([16*])c2ccc(N)c(C)c21', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*... |
Cc1nnc(SCc2csc(-c3ccsc3)n2)s1 | {
"ESOL (logS)": -6.993195000000001,
"LogP": 4.323820000000001,
"Molecular Weight": 311.482,
"QED": 0.6724862562828068
} | C11H9N3S4 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
CCOC(=O)c1cnc(C(C)C)nc1-c1ccccc1OC | {
"ESOL (logS)": -7.247168600000002,
"LogP": 3.452300000000002,
"Molecular Weight": 300.35800000000006,
"QED": 0.7913976103517567
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(C)C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccc2nc3cc(Cl)ccc3c(NCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | {
"ESOL (logS)": -18.1766438,
"LogP": 8.697300000000002,
"Molecular Weight": 628.6040000000004,
"QED": 0.08723352949227182
} | C35H35Cl2N5O2 | ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*... |
COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1C | {
"ESOL (logS)": -7.1745436000000025,
"LogP": 4.051820000000003,
"Molecular Weight": 336.4350000000002,
"QED": 0.7808279034360672
} | C21H24N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', '[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1[16*]', ['8', '16']]] |
NC(=S)N/N=C/c1ccc2ccccc2c1OCc1ccccc1 | {
"ESOL (logS)": -7.548795400000003,
"LogP": 3.5859000000000023,
"Molecular Weight": 335.4320000000001,
"QED": 0.4249373486800898
} | C19H17N3OS | ['[16*]c1c(/C=N/NC(N)=S)ccc2ccccc12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(/C=N/NC(N)=S)ccc2ccccc12', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2Cc2ccc(Cl)cc2)cc1OC | {
"ESOL (logS)": -13.293452600000006,
"LogP": 5.342200000000005,
"Molecular Weight": 508.04300000000023,
"QED": 0.29191926276241725
} | C27H26ClN3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2nc1[14*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nc2ccccc2nc1[14*]', ['8', '14']], ['[4*]CC[8*]', '[... |
N#Cc1cccnc1N1CCN(C(=O)NC2CCC(O)CC2)CC1 | {
"ESOL (logS)": -3.5859842000000004,
"LogP": 1.08838,
"Molecular Weight": 329.4040000000001,
"QED": 0.8471224076115972
} | C17H23N5O2 | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']]] |
Cc1[nH]c(C(=O)NCC(C)(C)C(N)=O)c(C)c1C(=O)OC(C)C | {
"ESOL (logS)": -6.7290018,
"LogP": 1.4380400000000002,
"Molecular Weight": 323.39300000000003,
"QED": 0.6870652813839938
} | C16H25N3O4 | ['[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C(N)=O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
Cc1ccc(C)c(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)c1 | {
"ESOL (logS)": -7.436798400000002,
"LogP": 3.3490400000000022,
"Molecular Weight": 341.43600000000004,
"QED": 0.773888993756668
} | C18H19N3O2S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N[C@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 | {
"ESOL (logS)": -34.75650279999998,
"LogP": 2.836899999999976,
"Molecular Weight": 1496.0089999999998,
"QED": 0.04412465077897
} | C79H130N16O12 | ['[4*][C@@H](CCCCN)C(=O)CCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@H]([15*])CN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C(C)C', '[8*]CCCN', '[8*]CC(C)C... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(=O)CCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@H]([15*])CN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*]... |
COc1cccc(Cn2c(=O)c(-c3cccc(F)c3)nc3cncnc32)c1 | {
"ESOL (logS)": -6.571841800000001,
"LogP": 3.049500000000001,
"Molecular Weight": 362.36400000000003,
"QED": 0.5580501542849795
} | C20H15FN4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cccc(F)c1', ['14', '16']]] |
COCc1ccccc1NC(=O)c1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -8.1861314,
"LogP": 3.295300000000002,
"Molecular Weight": 348.40200000000004,
"QED": 0.7434878046648207
} | C21H20N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1'... |
Oc1cccc(CN(c2nccc(C(F)(F)F)n2)C2CC2)c1 | {
"ESOL (logS)": -6.510704200000002,
"LogP": 3.370000000000002,
"Molecular Weight": 309.29100000000005,
"QED": 0.9405179425725181
} | C15H14F3N3O | ['[16*]c1cccc(O)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CN(C)C(=O)c1c[nH]nc1-c1ccc(CNC(=O)c2cnccn2)cc1 | {
"ESOL (logS)": -6.1944234,
"LogP": 1.4985,
"Molecular Weight": 350.382,
"QED": 0.7255841316928815
} | C18H18N6O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1c... |
COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O | {
"ESOL (logS)": -17.517956600000005,
"LogP": 4.092720000000003,
"Molecular Weight": 544.7650000000003,
"QED": 0.1269470704559894
} | C23H36N4O5S3 | ['[3*]OC', '[1*]C(=O)CCCCC([4*])CC[4*]', '[7*]=C(CCO)SS[11*]', '[5*]N(C=O)C(=[7*])C', '[4*]C[8*]', '[16*]c1cnc(C)nc1N', '[11*]SC(C)=O'] | [['[1*]C(=O)CCCCC([4*])CC[4*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N(C=O)C(=[7*])C', ['4', '5']], ['[1*]C(=O)CCCCC([4*])CC[4*]', '[11*]SC(C)=O', ['4', '11']], ['[1*]C(=O)CCCCC([4*])CC[4*]', '[7*]=C(CCO)SS[11*]', ['4', '11']], ['[7*]=C(CCO)SS[11*]', '[5*]N(C=O)C(=[7*])C', ['7', '7']], ['[4*]C[8*]', '[16*]c1cnc(C)... |
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1 | {
"ESOL (logS)": -13.243411600000007,
"LogP": 6.953100000000007,
"Molecular Weight": 553.7030000000004,
"QED": 0.3267098794136897
} | C34H39N3O4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[10*]N1C[C@@H]([13*])N([10*])C1=O', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C[C@@H]([13*])N([10*])C1=O', '[5*]N1CCC([15*])CC1',... |
O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -7.652951400000003,
"LogP": 2.844900000000001,
"Molecular Weight": 459.4620000000003,
"QED": 0.33291353085892433
} | C24H21N5O5 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1[N+](=O)[O-]', ['9', '16']]] |
CC(=O)Nc1cc(NC2CCOCC2)ccc1F | {
"ESOL (logS)": -4.790441799999999,
"LogP": 2.375,
"Molecular Weight": 252.28899999999993,
"QED": 0.8679762946662685
} | C13H17FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']]] |
O=S(=O)(N1CCOCC1)N1CCCC(Cc2cccnc2)C1 | {
"ESOL (logS)": -5.128943799999999,
"LogP": 0.9130999999999994,
"Molecular Weight": 325.43399999999997,
"QED": 0.8255076071999293
} | C15H23N3O3S | ['[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Cc1cccc(F)c1)Nc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.2819458,
"LogP": 2.8832000000000004,
"Molecular Weight": 269.279,
"QED": 0.7677517132820554
} | C15H12FN3O | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1cccc2c1CN(c1cc(CO)cc(CO)c1)C2 | {
"ESOL (logS)": -4.3914264,
"LogP": 1.7736,
"Molecular Weight": 270.33200000000005,
"QED": 0.7435033521986424
} | C16H18N2O2 | ['[5*]N1Cc2cccc(N)c2C1', '[16*]c1cc([16*])cc([16*])c1', '[8*]CO', '[8*]CO'] | [['[5*]N1Cc2cccc(N)c2C1', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
CCCNS(=O)(=O)c1ccc(CNC(C)=O)cc1 | {
"ESOL (logS)": -6.263124799999999,
"LogP": 1.0109999999999997,
"Molecular Weight": 270.354,
"QED": 0.8098098767136467
} | C12H18N2O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)Nc1ccc(O)c(C(=O)N(C)Cc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -7.053035200000001,
"LogP": 2.8845800000000015,
"Molecular Weight": 337.379,
"QED": 0.8204500912470453
} | C19H19N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4ccccc4)C3)cnc2N1 | {
"ESOL (logS)": -6.9796584,
"LogP": 2.4071,
"Molecular Weight": 363.41700000000003,
"QED": 0.8283754617406427
} | C21H21N3O3 | ['[7*]=Cc1cnc2c(c1)CCC(=O)N2', '[1*]C(=O)C=[7*]', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[7*]=Cc1cnc2c(c1)CCC(=O)N2', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=S1(=O)C[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c2ccccc21 | {
"ESOL (logS)": -14.110471400000005,
"LogP": 5.917600000000006,
"Molecular Weight": 570.7070000000002,
"QED": 0.2358869143761764
} | C34H34O6S | ['[13*][C@H]1O[C@@H]2c3ccccc3S(=O)(=O)C[C@@H]2[C@@H]([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2c3ccccc3S(=O)(=O)C[C@@H]2[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2c3ccccc3S(=O)(=O)C[C@@H]... |
c1ccc2c(c1)CC(n1cc(-c3ncc[nH]3)nn1)C2 | {
"ESOL (logS)": -3.8131196,
"LogP": 2.0080999999999998,
"Molecular Weight": 251.293,
"QED": 0.7575445379415938
} | C14H13N5 | ['[15*]C1Cc2ccccc2C1', '[9*]n1cc([14*])nn1', '[14*]c1ncc[nH]1'] | [['[9*]n1cc([14*])nn1', '[15*]C1Cc2ccccc2C1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[14*]c1ncc[nH]1', ['14', '14']]] |
O=C(O)CCNC(=O)c1ccc(C(Nc2ccc(-n3cnc(Cl)c3)nc2)C2CCCC2)cc1 | {
"ESOL (logS)": -11.622551400000003,
"LogP": 4.468600000000004,
"Molecular Weight": 467.9570000000003,
"QED": 0.42810351630704674
} | C24H26ClN5O3 | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cnc(Cl)c1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1... |
Cc1c2c(cc3c1O/C(=C\c1cccc(Br)c1)C3=O)CN(Cc1ccncc1)CO2 | {
"ESOL (logS)": -7.828768800000003,
"LogP": 5.120820000000005,
"Molecular Weight": 463.33100000000024,
"QED": 0.505070338480697
} | C24H19BrN2O3 | ['[5*]N1COc2c(cc3c(c2C)OC(=[7*])C3=O)C1', '[7*]=Cc1cccc(Br)c1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1COc2c(cc3c(c2C)OC(=[7*])C3=O)C1', ['4', '5']], ['[5*]N1COc2c(cc3c(c2C)OC(=[7*])C3=O)C1', '[7*]=Cc1cccc(Br)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCC[C@@H](C(=O)NCC(=O)OC)N1C(=O)C[C@H]1c1ccccc1 | {
"ESOL (logS)": -7.557189599999999,
"LogP": 1.4178999999999997,
"Molecular Weight": 318.373,
"QED": 0.6092148376966965
} | C17H22N2O4 | ['[1*]C(=O)[C@@H]([8*])CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC', '[10*]N1C(=O)C[C@H]1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])CCC', '[10*]N1C(=O)C[C@H]1[13*]', ['8', '10']], ['[10*]N1C(=O)C[C@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(C)N(C)C(=O)c1ccc(CNc2ncnc3sccc23)cc1 | {
"ESOL (logS)": -7.638596400000002,
"LogP": 3.783800000000002,
"Molecular Weight": 340.45200000000006,
"QED": 0.7676988379303474
} | C18H20N4OS | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2sccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N1CCOC2CCN(C(=O)c3ccc(=O)[nH]c3)CCC21 | {
"ESOL (logS)": -2.3729222,
"LogP": 0.22679999999999967,
"Molecular Weight": 319.36100000000005,
"QED": 0.8029635088359293
} | C16H21N3O4 | ['[1*]C(C)=O', '[5*]N1CCC2OCCN([5*])C2CC1', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C(C)=O', '[5*]N1CCC2OCCN([5*])C2CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2OCCN([5*])C2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']]] |
CCCC(CCC)COC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 | {
"ESOL (logS)": -10.524644000000002,
"LogP": 1.7351000000000005,
"Molecular Weight": 502.5050000000003,
"QED": 0.3151586951545972
} | C21H35N4O8P | ['[4*]CC(CCC)CCC', '[3*]O[3*]', '[1*]C(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(O)[C@@H]2O1', '[9*]n1ccc(N)nc1=O'] | [['[1*]C(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(O)[C@@H]2O1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(CCC)CCC', ['3', '4']], ['[9*]n1ccc(N)nc1=O', '[1*]C(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(O)[C@@H]2O1', ['9', '13']]] |
CN(C)C(=N)/N=C(\N)NSC1CCCCC1 | {
"ESOL (logS)": -3.3607770999999995,
"LogP": 1.3679699999999997,
"Molecular Weight": 243.37999999999997,
"QED": 0.3887323317787771
} | C10H21N5S | ['[11*]SN/C(N)=N/C(=N)N(C)C', '[15*]C1CCCCC1'] | [['[11*]SN/C(N)=N/C(=N)N(C)C', '[15*]C1CCCCC1', ['11', '15']]] |
Nc1nc(SCc2noc(-c3ccco3)n2)n[nH]1 | {
"ESOL (logS)": -4.611459999999999,
"LogP": 1.3221999999999998,
"Molecular Weight": 264.27,
"QED": 0.6768001612799419
} | C9H8N6O2S | ['[14*]c1n[nH]c(N)n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
O=[PH](O)c1cccnc1 | {
"ESOL (logS)": -1.3786653999999996,
"LogP": 0.17389999999999983,
"Molecular Weight": 143.08199999999997,
"QED": 0.5700034338055262
} | C5H6NO2P | ['O=[PH](O)c1cccnc1'] | [] |
NC(=O)C1CCN(C(=O)NCc2cc(Br)cs2)C1 | {
"ESOL (logS)": -4.7520446000000005,
"LogP": 1.5274,
"Molecular Weight": 332.22300000000007,
"QED": 0.8807225438895702
} | C11H14BrN3O2S | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
CN(CCc1ccncc1)c1ccc2cccc(O)c2n1 | {
"ESOL (logS)": -6.1009356000000015,
"LogP": 3.0143000000000018,
"Molecular Weight": 279.343,
"QED": 0.7972712287479081
} | C17H17N3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[14*]c1ccc2cccc(O)c2n1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc2cccc(O)c2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)N1CCC(c2cncc(-c3ccccc3C)n2)CC1 | {
"ESOL (logS)": -4.955482800000002,
"LogP": 3.177920000000002,
"Molecular Weight": 295.3860000000001,
"QED": 0.8545662397930195
} | C18H21N3O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1cncc([14*])n1', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1cncc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1cncc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(O)C1(Sc2ccnc3ccncc23)CCC1 | {
"ESOL (logS)": -5.0633676,
"LogP": 2.7292000000000005,
"Molecular Weight": 260.318,
"QED": 0.9189137474755789
} | C13H12N2O2S | ['[6*]C(=O)O', '[15*]C1([15*])CCC1', '[11*]S[11*]', '[16*]c1ccnc2ccncc12'] | [['[15*]C1([15*])CCC1', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[15*]C1([15*])CCC1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccnc2ccncc12', ['11', '16']]] |
O=C(NC1CCCCC1)c1cc(-c2ccco2)no1 | {
"ESOL (logS)": -5.231989600000001,
"LogP": 2.9971000000000014,
"Molecular Weight": 260.29300000000006,
"QED": 0.9206523754222486
} | C14H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
Cc1c(CCC(=O)NCc2ccnc(OC3CCC3)c2)cnn1C | {
"ESOL (logS)": -8.1115858,
"LogP": 2.303820000000001,
"Molecular Weight": 328.41600000000005,
"QED": 0.846620888673068
} | C18H24N4O2 | ['[16*]c1cnn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(C)(C(=O)NCC(C)C)NC2=O)cc1 | {
"ESOL (logS)": -9.516649800000001,
"LogP": 3.446720000000002,
"Molecular Weight": 449.5510000000002,
"QED": 0.5643362086388444
} | C26H31N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])(C)NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])(C)NC1=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])(C)NC... |
COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@@H]2c2ccccc2)CC1 | {
"ESOL (logS)": -11.068723600000006,
"LogP": 5.141800000000005,
"Molecular Weight": 495.7080000000003,
"QED": 0.5255159692259083
} | C30H45N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]... |
CCC(NC(=O)c1cccc(F)c1)c1ccc(C)cc1 | {
"ESOL (logS)": -6.879865600000001,
"LogP": 4.015220000000003,
"Molecular Weight": 271.335,
"QED": 0.8938501468116717
} | C17H18FNO | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1cccc2c1OC[C@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C2 | {
"ESOL (logS)": -5.5267702000000005,
"LogP": 1.6656999999999995,
"Molecular Weight": 334.41600000000017,
"QED": 0.8779912142561387
} | C18H26N2O4 | ['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1COc2c([16*])cccc2C1', ['5', '15']]] |
O=C(NC1CC1)c1ccc(Br)c(F)c1 | {
"ESOL (logS)": -4.350810000000001,
"LogP": 2.4804000000000004,
"Molecular Weight": 258.09,
"QED": 0.8669843808711906
} | C10H9BrFNO | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc(Br)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c(F)c1', ['6', '16']]] |
Oc1ccc(C2C/C(=N\NC(=S)N3CCOCC3)c3ccc(O)cc3O2)cc1 | {
"ESOL (logS)": -4.798138400000002,
"LogP": 2.532400000000001,
"Molecular Weight": 399.47200000000015,
"QED": 0.5284231052142535
} | C20H21N3O4S | ['[16*]c1ccc(O)cc1', '[13*]C1C/C(=N\\NC(=S)N2CCOCC2)c2ccc(O)cc2O1'] | [['[13*]C1C/C(=N\\NC(=S)N2CCOCC2)c2ccc(O)cc2O1', '[16*]c1ccc(O)cc1', ['13', '16']]] |
C=CCNC(=O)c1ccccc1NCC(=O)N1CCCc2ccccc21 | {
"ESOL (logS)": -8.0025218,
"LogP": 2.9937000000000014,
"Molecular Weight": 349.4340000000001,
"QED": 0.7883433549839068
} | C21H23N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c(F)c1 | {
"ESOL (logS)": -10.021673800000002,
"LogP": 4.243100000000004,
"Molecular Weight": 580.0840000000002,
"QED": 0.34182153282739436
} | C24H19ClFN3O5S3 | ['[16*]c1ccccc1S(C)(=O)=O', '[16*]c1ccc([16*])c(F)c1', '[10*]N1CCC([15*])C1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2nc(Cl)ccc2s1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2nc(Cl)ccc2s1', ['5', '12']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']], ['[16*]c1ccccc1S(C)(=O)=O', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
NC1=NC(=O)N(CC2CC2)[C@H]1c1ccc2ncccc2c1 | {
"ESOL (logS)": -5.0956332,
"LogP": 2.478700000000001,
"Molecular Weight": 280.331,
"QED": 0.9384254215317636
} | C16H16N4O | ['[10*]N1C(=O)N=C(N)[C@@H]1[13*]', '[8*]C[8*]', '[15*]C1CC1', '[16*]c1ccc2ncccc2c1'] | [['[8*]C[8*]', '[10*]N1C(=O)N=C(N)[C@@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[10*]N1C(=O)N=C(N)[C@@H]1[13*]', '[16*]c1ccc2ncccc2c1', ['13', '16']]] |
O=C(Nc1ccccc1)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -4.8847774,
"LogP": 3.3527000000000013,
"Molecular Weight": 266.2219999999999,
"QED": 0.9052064149035117
} | C13H9F3N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
O=C(/C=C/c1ccccc1)OCc1cn(Cc2c(Cl)cc(Cl)cc2Cl)nn1 | {
"ESOL (logS)": -9.747949800000002,
"LogP": 5.043200000000003,
"Molecular Weight": 422.69900000000007,
"QED": 0.41220146659123447
} | C19H14Cl3N3O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1c(Cl)cc(Cl)cc1Cl'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['8', '16']]] |
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.618206000000001,
"LogP": 3.2212000000000014,
"Molecular Weight": 341.75,
"QED": 0.5836297355690262
} | C18H12ClNO4 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']]] |
CC(C)(C)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1Cl | {
"ESOL (logS)": -6.475391400000002,
"LogP": 3.8339000000000025,
"Molecular Weight": 375.8120000000001,
"QED": 0.6512498917255832
} | C18H18ClN3O4 | ['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1Cl'] | [['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccccc1Cl', ['6', '16']]] |
COc1ccccc1C(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 | {
"ESOL (logS)": -6.851798600000002,
"LogP": 3.201500000000002,
"Molecular Weight": 381.42800000000017,
"QED": 0.7612493740961886
} | C22H23NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCc1c(NC(=O)N[C@H](C)c2ccccc2)ncc2c(-c3ccnc(C)c3)n[nH]c12 | {
"ESOL (logS)": -8.568267800000001,
"LogP": 4.773420000000002,
"Molecular Weight": 400.4860000000001,
"QED": 0.4494247435352022
} | C23H24N6O | ['[8*]CC', '[14*]c1ncc2c([14*])n[nH]c2c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1', '[16*]c1ccnc(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])n[nH]c2c1[16*]', ['5', '14']], ['[8*]CC', '[14*]c1ncc2c([14*])n[nH]c2c1[16*]', ['8', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[... |
CCCCCNC(=O)CN1CCN(C(=O)C2CCCO2)CC1 | {
"ESOL (logS)": -7.008921200000001,
"LogP": 0.6160000000000014,
"Molecular Weight": 311.4260000000001,
"QED": 0.7001531784728537
} | C16H29N3O3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
O=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.751413800000003,
"LogP": 3.7832000000000026,
"Molecular Weight": 337.4190000000001,
"QED": 0.8723226013512857
} | C21H23NO3 | ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCn1c(N)c(C(=S)NC(=O)CC(C)(C)C)c(=O)n(C)c1=O | {
"ESOL (logS)": -5.872787200000001,
"LogP": 1.1572000000000002,
"Molecular Weight": 354.4760000000001,
"QED": 0.7731303880295921
} | C16H26N4O3S | ['[8*]CCCC', '[5*]NC(=S)c1c(N)n([9*])c(=O)n(C)c1=O', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]NC(=S)c1c(N)n([9*])c(=O)n(C)c1=O', ['1', '5']], ['[8*]CCCC', '[5*]NC(=S)c1c(N)n([9*])c(=O)n(C)c1=O', ['8', '9']]] |
CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)s2)cc1 | {
"ESOL (logS)": -11.711171600000005,
"LogP": 6.109500000000006,
"Molecular Weight": 511.6430000000003,
"QED": 0.38885979721158737
} | C31H29NO4S | ['[8*]C(C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C(C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C2COC2)CC3)cc1 | {
"ESOL (logS)": -7.180075800000002,
"LogP": 2.2670000000000003,
"Molecular Weight": 452.5590000000003,
"QED": 0.71905127385623
} | C24H32N6O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2nc([14*])nc([14*])c2C1', '[5*]N1CCOC[C@@H]1C', '[15*]C1COC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[15*]C1COC1', ['5', '15']], ['[... |
CN(C)c1ccc(S(=O)(=O)N[C@H]2CCN([C@H](Cc3cc4ccnc(N)c4cc3F)C(=O)O)C2=O)cn1 | {
"ESOL (logS)": -8.861727000000002,
"LogP": 0.9922000000000002,
"Molecular Weight": 516.5550000000002,
"QED": 0.3968312367032556
} | C23H25FN6O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', '[8*]C[C@@H]([8*])C(=O)O', '[16*]c1cc2ccnc(N)c2cc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', ['5', '15']], ['[8*]C[C@@H]([8*])C(=O)O', '[10*]N1CC[C@H]([15*])C1=O', ['8', '10']], ['[8*]C[C@@H]([8*])C(=O)O', '[16*]c1cc2ccnc(N)c2cc1F', ['8', '16']]] |
CN1CCNC(c2ccc3c(c2)CCCS3)C1=O | {
"ESOL (logS)": -3.0941316,
"LogP": 1.8275999999999997,
"Molecular Weight": 262.37799999999993,
"QED": 0.8377897750902024
} | C14H18N2OS | ['[13*]C1NCCN(C)C1=O', '[16*]c1ccc2c(c1)CCCS2'] | [['[13*]C1NCCN(C)C1=O', '[16*]c1ccc2c(c1)CCCS2', ['13', '16']]] |
CCn1nccc1CNC(=O)Cn1cc2c(n1)c(C)nn2C(C)C | {
"ESOL (logS)": -6.836929199999998,
"LogP": 1.6549199999999993,
"Molecular Weight": 329.408,
"QED": 0.7453443603587332
} | C16H23N7O | ['[8*]CC', '[9*]n1nccc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)c(C)nn2[9*]', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)c(C)nn2[9*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc2c(n1)c(C)nn2[9*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nccc1[14*]', ['8', '14']]] |
Nc1occ(-c2ccccc2)c1C(=O)c1cccnc1 | {
"ESOL (logS)": -5.3560848000000005,
"LogP": 3.1548000000000016,
"Molecular Weight": 264.284,
"QED": 0.7376226784700782
} | C16H12N2O2 | ['[16*]c1coc(N)c1[16*]', '[16*]c1ccccc1', '[6*]C([6*])=O', '[16*]c1cccnc1'] | [['[6*]C([6*])=O', '[16*]c1coc(N)c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[16*]c1coc(N)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCC1CCCO1)Nc1c(-c2ccccc2)nc2ccccn12 | {
"ESOL (logS)": -7.745893400000002,
"LogP": 3.8990000000000027,
"Molecular Weight": 335.40700000000004,
"QED": 0.7692183839389988
} | C20H21N3O2 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', ['5', '14']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COCCN[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 | {
"ESOL (logS)": -8.339926400000001,
"LogP": 2.13732,
"Molecular Weight": 403.45400000000024,
"QED": 0.6895472366210623
} | C21H26FN3O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', '[6*]C(=O)O', '[15*]C1CC1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', ['6', '16']], ['[15*]C1CC1', '[16*]c1c(F... |
CC(C)CCn1c(SC(C)C#N)nc2ccccc2c1=O | {
"ESOL (logS)": -7.2502444000000015,
"LogP": 3.446780000000002,
"Molecular Weight": 301.4150000000001,
"QED": 0.6267139441907744
} | C16H19N3OS | ['[8*]CCC(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C(C)C#N'] | [['[4*]C(C)C#N', '[11*]S[11*]', ['4', '11']], ['[8*]CCC(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
O=C(NCC(=O)N1CCCCC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.326217,
"LogP": 2.5821000000000005,
"Molecular Weight": 296.37,
"QED": 0.9461439494589554
} | C18H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)C(c1ccc(C#N)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O | {
"ESOL (logS)": -9.407811000000002,
"LogP": 3.8234800000000027,
"Molecular Weight": 545.0030000000003,
"QED": 0.38705808034515515
} | C27H25ClN8O3 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N(C)C', '[9*]n1nc2c(c1[14*])C(c1ccc(C#N)cc1)N([10*])C2=O', '[8*]C(C)C', '[16*]c1c[nH]c(=O)c(Cl)c1'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[5*]N(C)C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[8*]C(C)C', '[9*]n1nc2c(c1[14*])C(c1ccc(C#N)cc1)N([10*])C2=O', ['8', '14']], ['[9*]n1nc2c(c1[14*])C(c1ccc(C#N)cc1)N([10*])C2=O', '[14*]c1ncc([16*])c([14*])n1', ['9', '16']], ['[9*]n1nc2c(c1[14*])C(c1ccc... |
Cc1cc(N/C(=N/C2(C)CCCC2)Nc2nccs2)c2ccccc2n1 | {
"ESOL (logS)": -7.2139618000000025,
"LogP": 5.212420000000004,
"Molecular Weight": 365.50600000000003,
"QED": 0.4937745297885359
} | C20H23N5S | ['[16*]c1cc(C)nc2ccccc12', '[5*]NC(=NC1(C)CCCC1)N[5*]', '[14*]c1nccs1'] | [['[5*]NC(=NC1(C)CCCC1)N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]NC(=NC1(C)CCCC1)N[5*]', '[16*]c1cc(C)nc2ccccc12', ['5', '16']]] |
C=CCOc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O | {
"ESOL (logS)": -8.0310614,
"LogP": 3.130300000000001,
"Molecular Weight": 350.80200000000013,
"QED": 0.7726765115498695
} | C17H19ClN2O4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', '[3*]OC', '[13*]C1NC(=O)NC(C)=C1C(C)=O'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['3', '16']], ['[13*]C1NC(=O)NC(C)=C1C(C)=O', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['13', '16']]] |
C[C@H]1CCC[C@H](N(C)C(=O)CCc2ccccc2O)C1 | {
"ESOL (logS)": -6.427427400000001,
"LogP": 3.361900000000002,
"Molecular Weight": 275.392,
"QED": 0.9149942342317274
} | C17H25NO2 | ['[15*][C@H]1CCC[C@H](C)C1', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCC[C@H](C)C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
COc1ccc(/C=C/C(=O)c2ccc(OC)c(S(=O)(=O)Nc3c(N)nc(SC)[nH]c3=O)c2)cc1 | {
"ESOL (logS)": -10.580461800000002,
"LogP": 2.788100000000001,
"Molecular Weight": 502.5740000000002,
"QED": 0.17339309973512787
} | C22H22N4O6S2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N[5*]', '[14*]c1nc(N)c([16*])c(=O)[nH]1', '[11*]SC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(N)c([16*])c(=O)[nH]1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']], ['[7*]... |
O=C(Nc1cccnc1N1CCCCC1)c1ccc(NC2CC2)nc1 | {
"ESOL (logS)": -7.244952400000001,
"LogP": 3.2935000000000016,
"Molecular Weight": 337.42699999999996,
"QED": 0.8759496264951024
} | C19H23N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCCCC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
O=C1C=CCCN1C(=O)/C=C/c1ccncc1 | {
"ESOL (logS)": -3.4253932000000002,
"LogP": 1.4099,
"Molecular Weight": 228.25100000000006,
"QED": 0.7189942268307699
} | C13H12N2O2 | ['[10*]N1CCC=CC1=O', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccncc1'] | [['[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', ['1', '10']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccncc1', ['7', '7']]] |
CC1COCCN1C(=O)NCCc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -5.5816248,
"LogP": 1.8450999999999995,
"Molecular Weight": 314.389,
"QED": 0.9366834882695786
} | C17H22N4O2 | ['[5*]N1CCOCC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc2c(c1)CCCN2C(=O)CN(C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.075091000000002,
"LogP": 3.1411200000000017,
"Molecular Weight": 318.4170000000001,
"QED": 0.841506413352241
} | C18H26N2O3 | ['[5*]N1CCCc2cc(C)ccc21', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2cc(C)ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']]] |
CCCCn1cnc2c(NCCc3ccccc3)nc(C#N)nc21 | {
"ESOL (logS)": -8.530668400000001,
"LogP": 3.152680000000002,
"Molecular Weight": 320.40000000000003,
"QED": 0.7231362360440652
} | C18H20N6 | ['[8*]CCCC', '[9*]n1cnc2c([14*])nc(C#N)nc21', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#N)nc21', ['5', '14']], ['[8*]CCCC', '[9*]n1cnc2c([14*])nc(C#N)nc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(NC(=O)c2ccc(C)c(C#Cc3cccnc3)c2)cc(OC)c1 | {
"ESOL (logS)": -7.336400400000001,
"LogP": 4.059320000000002,
"Molecular Weight": 372.4240000000001,
"QED": 0.7018619567734051
} | C23H20N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C#Cc2cccnc2)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C#Cc2cccnc2)c1', ['6', '16']]] |
CCOC(=O)Nc1cc(Cl)ccc1C(=O)OC | {
"ESOL (logS)": -5.0254226,
"LogP": 2.6950000000000003,
"Molecular Weight": 257.67299999999994,
"QED": 0.8458246966993161
} | C11H12ClNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCOC(=O)C(O)Cc1cccc(Br)c1 | {
"ESOL (logS)": -5.4362092,
"LogP": 1.9155999999999997,
"Molecular Weight": 273.126,
"QED": 0.8523569157670707
} | C11H13BrO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(O)C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C(O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Cc1cccc(N2CCN(C(=O)c3cnc4[nH]nc(C)c4c3)CC2)c1 | {
"ESOL (logS)": -4.667946400000002,
"LogP": 2.537140000000001,
"Molecular Weight": 335.4110000000002,
"QED": 0.7815105903498385
} | C19H21N5O | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[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*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
Cc1ccc(N)c2ccnc(C(=O)Nc3nccs3)c12 | {
"ESOL (logS)": -4.406491400000001,
"LogP": 2.834220000000001,
"Molecular Weight": 284.34400000000005,
"QED": 0.7089742791566717
} | C14H12N4OS | ['[14*]c1nccc2c(N)ccc(C)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)ccc(C)c12', ['6', '14']]] |
Cn1c(C2CC2)nc2cc(CCOC(=O)CN)ccc21 | {
"ESOL (logS)": -5.7805962,
"LogP": 1.4950999999999997,
"Molecular Weight": 273.33599999999996,
"QED": 0.8379947781240363
} | C15H19N3O2 | ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3CCO)c1 | {
"ESOL (logS)": -6.0321566,
"LogP": 1.6772199999999995,
"Molecular Weight": 327.3400000000001,
"QED": 0.6920164683532614
} | C17H17N3O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[6*]C([6*])=O', '[9*]n1nc(C)c2cc([16*])cnc21', '[8*]CCO'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1nc(C)c2cc([16*])cnc21', ['6', '16']], ['[8*]CCO', '[9*]n1nc(C)c2cc([16*])cnc21', ['8', '9']]] |
CC[NH+](CC)C(C)(C)C(=O)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -7.4734654,
"LogP": 2.6960000000000006,
"Molecular Weight": 262.417,
"QED": 0.7821450607584185
} | C17H28NO+ | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]C(C)(C)C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C([6*])=O', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -13.774581200000007,
"LogP": 8.611300000000007,
"Molecular Weight": 600.8810000000002,
"QED": 0.2838087060668172
} | C37H60O6 | ['[8*]C(C)C', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', '[6*]C(=O)O', '[3*]O[3*]', '[1*]C(=O)CC(C)(C)CC(=O)O'] | [['[1*]C(=O)CC(C)(C)CC(=O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', [... |
COCc1[nH]nc(C)c1-c1ccc(C)c2ncccc12 | {
"ESOL (logS)": -5.5879866000000025,
"LogP": 3.3881400000000026,
"Molecular Weight": 267.33200000000005,
"QED": 0.7910196286066401
} | C16H17N3O | ['[3*]OC', '[4*]C[8*]', '[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc(C)c2ncccc12'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1[nH]nc(C)c1[16*]', ['8', '14']], ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc(C)c2ncccc12', ['16', '16']]] |
Cc1c(NCc2nnc(Nc3ccc(F)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -8.808741600000001,
"LogP": 4.015620000000002,
"Molecular Weight": 428.85500000000013,
"QED": 0.4818887707250479
} | C20H18ClFN6O2 | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CCOc1ccccc1NC(=O)c1onc(C(=O)OC)c1N | {
"ESOL (logS)": -5.906269999999999,
"LogP": 1.6944,
"Molecular Weight": 305.29,
"QED": 0.8071085982190442
} | C14H15N3O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N',... |
C=CCc1c(OC(C)=O)c2cccnc2n(-c2cccc(Cl)c2)c1=O | {
"ESOL (logS)": -6.996243600000002,
"LogP": 3.6929000000000025,
"Molecular Weight": 354.79300000000006,
"QED": 0.5292365746117408
} | C19H15ClN2O3 | ['[8*]CC=C', '[9*]n1c(=O)c([16*])c([16*])c2cccnc21', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[9*]n1c(=O)c([16*])c([16*])c2cccnc21', ['3', '16']], ['[8*]CC=C', '[9*]n1c(=O)c([16*])c([16*])c2cccnc21', ['8', '16']], ['[9*]n1c(=O)c([16*])c([16*])c2cccnc21', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CCc1ccc(C(=O)NCCNC(=O)C2CC2)o1 | {
"ESOL (logS)": -6.193587599999999,
"LogP": 1.0979999999999999,
"Molecular Weight": 250.29799999999994,
"QED": 0.7425517730320629
} | C13H18N2O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O | {
"ESOL (logS)": -12.768394800000006,
"LogP": 5.207300000000005,
"Molecular Weight": 577.7090000000004,
"QED": 0.16445459246497462
} | C28H23N3O5S3 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CCS(=O)(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[8*]CCS(=O)(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', [... |
O=C(CSc1cccc(Br)c1)NCC1CCCO1 | {
"ESOL (logS)": -7.110463400000002,
"LogP": 2.836400000000001,
"Molecular Weight": 330.2470000000002,
"QED": 0.8439928291222523
} | C13H16BrNO2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[16*]c1cccc(Br)c1', ['11', '16']]] |
CCOCCCNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1C | {
"ESOL (logS)": -9.245310000000002,
"LogP": 3.870300000000003,
"Molecular Weight": 341.4550000000001,
"QED": 0.6632598400675953
} | C20H27N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2c1cc([14*])n2C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2c1cc([14*])n2C', ['6', '14']], ['[8*]C(C)C', '[9*]n1c2ccccc2c2c1cc([14*])n2C', ['8', '9']]] |
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