smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COCC1(COC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2cc(F)ccc2O1 | {
"ESOL (logS)": -8.635544000000001,
"LogP": 3.3873000000000015,
"Molecular Weight": 443.47500000000025,
"QED": 0.6359332296612943
} | C23H26FN3O5 | ['[3*]OC', '[4*]C[8*]', '[5*]N[C@@H]1CC([13*])([13*])Oc2ccc(F)cc21', '[4*]C[8*]', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2'] | [['[1*]C([1*])=O', '[5*]N[C@@H]1CC([13*])([13*])Oc2ccc(F)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['5', '16']], ['[4*]C[8*]', '[5*]N[C@@H]1CC([13*])([13*])Oc2ccc(F)cc21', ['8', '13... |
Cc1nc(C(=O)N2CCN(c3ncnc4ccccc34)CC2)c[nH]1 | {
"ESOL (logS)": -3.9456500000000005,
"LogP": 1.6237199999999996,
"Molecular Weight": 322.3720000000001,
"QED": 0.7756060326390839
} | C17H18N6O | ['[14*]c1c[nH]c(C)n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1c[nH]c(C)n1', ['6', '14']]] |
CN(C)c1ccc2c(c1)CN(C(=O)c1cnccn1)C2c1cnco1 | {
"ESOL (logS)": -5.1771554,
"LogP": 2.276,
"Molecular Weight": 335.367,
"QED": 0.7308168600629934
} | C18H17N5O2 | ['[5*]N(C)C', '[5*]N1Cc2cc([16*])ccc2C1c1cnco1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cc([16*])ccc2C1c1cnco1', ['1', '5']], ['[5*]N(C)C', '[5*]N1Cc2cc([16*])ccc2C1c1cnco1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)c(C)c1 | {
"ESOL (logS)": -5.998423400000001,
"LogP": 1.6498399999999998,
"Molecular Weight": 303.39100000000013,
"QED": 0.8503320351857726
} | C14H17N5OS | ['[16*]c1ccc(C)cc1C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1cccc(-c2cnc(CNCc3cccnc3)s2)c1OC | {
"ESOL (logS)": -8.887526200000002,
"LogP": 3.512100000000002,
"Molecular Weight": 341.43600000000004,
"QED": 0.7125467074427874
} | C18H19N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[3*]OC'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccc... |
Cc1cccc2cnn(N=C3NCCN3)c12.Cl | {
"ESOL (logS)": -2.4900747999999995,
"LogP": 1.0784199999999995,
"Molecular Weight": 251.721,
"QED": 0.797572226916453
} | C11H14ClN5 | ['Cc1cccc2cnn(N=C3NCCN3)c12', 'Cl'] | [] |
CCCCN=C(S)NNC(=O)c1cccnc1 | {
"ESOL (logS)": -4.8517236,
"LogP": 1.4019,
"Molecular Weight": 252.34300000000002,
"QED": 0.24940828679228572
} | C11H16N4OS | ['[6*]C(=O)NNC(S)=NCCCC', '[16*]c1cccnc1'] | [['[6*]C(=O)NNC(S)=NCCCC', '[16*]c1cccnc1', ['6', '16']]] |
Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1 | {
"ESOL (logS)": -10.098385200000005,
"LogP": 4.343620000000003,
"Molecular Weight": 473.53300000000036,
"QED": 0.4233592314424006
} | C26H27N5O4 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[14*]c1cnco1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[... |
CCC[C@]1(C(=O)[O-])CCN(C(=O)c2cccnc2C)C1 | {
"ESOL (logS)": -4.7295951999999994,
"LogP": 0.7723199999999995,
"Molecular Weight": 275.32800000000003,
"QED": 0.8133361142786069
} | C15H19N2O3- | ['[8*]CCC', '[5*]N1CCC([15*])([15*])C1', '[6*]C(=O)[O-]', '[1*]C([6*])=O', '[16*]c1cccnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])C1', ['1', '5']], ['[6*]C(=O)[O-]', '[5*]N1CCC([15*])([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']], ['[8*]CCC', '[5*]N1CCC([15*])([15*])C1', ['8', '15']]] |
CC1(c2cccc(/C=C/c3ccc(Cl)cn3)c2)CCSC(N)=N1 | {
"ESOL (logS)": -6.742560600000003,
"LogP": 4.572200000000004,
"Molecular Weight": 343.8830000000001,
"QED": 0.8874795729594172
} | C18H18ClN3S | ['[13*]C1(C)CCSC(N)=N1', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc(Cl)cn1'] | [['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc(Cl)cn1', ['7', '7']], ['[13*]C1(C)CCSC(N)=N1', '[7*]=Cc1cccc([16*])c1', ['13', '16']]] |
COc1ccc(OCC(=O)N2CCCC(C)C2)cc1 | {
"ESOL (logS)": -5.7041644,
"LogP": 2.3325000000000005,
"Molecular Weight": 263.33699999999993,
"QED": 0.8365936943898554
} | C15H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
O=C(Cc1ccc(N2CCCC2=O)cc1)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.998676200000002,
"LogP": 3.5497000000000023,
"Molecular Weight": 348.44600000000014,
"QED": 0.9185202820781425
} | C22H24N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC[NH+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1 | {
"ESOL (logS)": -9.019159400000003,
"LogP": 2.7750200000000005,
"Molecular Weight": 437.5640000000003,
"QED": 0.6980795942477697
} | C25H33N4O3+ | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1c([14*])c(C#N)c(C)c1C', '[15*]C1CCCC1', '[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c(C#N)c(C)c1C', ['5', '14']], ['[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1', ['8', '13']], ['[9*]n... |
CSc1nnc(C(=O)Nc2c(C)cc(C)cc2C)n1C | {
"ESOL (logS)": -5.174603200000001,
"LogP": 2.7145600000000014,
"Molecular Weight": 290.39200000000005,
"QED": 0.8829974449459617
} | C14H18N4OS | ['[11*]SC', '[14*]c1nnc([14*])n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])n1C', ['6', '14']], ['[11*]SC', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
FC(F)c1nnc(NCCCn2cccn2)s1 | {
"ESOL (logS)": -6.795438999999999,
"LogP": 2.1743999999999994,
"Molecular Weight": 259.28499999999997,
"QED": 0.8077365452295486
} | C9H11F2N5S | ['[8*]C(F)F', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(=O)N1CCc2cc(NC(=O)c3cc(C)n(C4CCCCC4)c3C)ccc21 | {
"ESOL (logS)": -7.154932000000004,
"LogP": 4.771440000000005,
"Molecular Weight": 379.5040000000003,
"QED": 0.8349508616134712
} | C23H29N3O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CCCCC1', ['9', '15']]] |
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5n4C)c3)cc2C1 | {
"ESOL (logS)": -8.996476600000001,
"LogP": 3.447400000000002,
"Molecular Weight": 495.5830000000003,
"QED": 0.38063819990391307
} | C29H29N5O3 | ['[16*]c1ccc2c(c1)CN(C)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2n1C', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CN(C)CC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2n1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[... |
CC[C@@H]([NH3+])Cc1nc(C)ccc1O[C@@H](C)c1ccccc1 | {
"ESOL (logS)": -7.800150800000001,
"LogP": 3.093020000000001,
"Molecular Weight": 285.411,
"QED": 0.8863458841744565
} | C18H25N2O+ | ['[8*]C[C@H]([NH3+])CC', '[14*]c1nc(C)ccc1[16*]', '[3*]O[3*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*][C@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)ccc1[16*]', ['3', '16']], ['[8*]C[C@H]([NH3+])CC', '[14*]c1nc(C)ccc1[16*]', ['8', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CNCCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 | {
"ESOL (logS)": -12.324482200000004,
"LogP": 5.718200000000005,
"Molecular Weight": 443.55100000000016,
"QED": 0.28918114279978996
} | C26H29N5O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ncc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])ccc21', ['5', '16'... |
Cc1ccc(Oc2ccc(CC(C)C)cc2Cl)c(CC(=O)O)c1 | {
"ESOL (logS)": -9.463309000000002,
"LogP": 5.266320000000004,
"Molecular Weight": 332.8270000000001,
"QED": 0.7837570939353414
} | C19H21ClO3 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[8*]CC(C)C', '[8*]CC(=O)O'] | [['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[8*]CC(=O)O', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1 | {
"ESOL (logS)": -6.635341400000002,
"LogP": 4.322600000000003,
"Molecular Weight": 341.3070000000002,
"QED": 0.8949484905525591
} | C16H18Cl2N2S | ['Cl', '[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCOc1ccc(C2=CC(c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl | {
"ESOL (logS)": -9.802263600000003,
"LogP": 6.906900000000004,
"Molecular Weight": 480.7930000000001,
"QED": 0.34492289542433624
} | C24H19BrClN3O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C2=CC(c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2=CC(c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl', ['3', '16']]] |
CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 | {
"ESOL (logS)": -9.284827800000002,
"LogP": 4.209220000000003,
"Molecular Weight": 496.6160000000004,
"QED": 0.5237178212454019
} | C24H29FN8OS | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[... |
O=C(O)Cc1ccc(-c2ccccc2)c(F)c1 | {
"ESOL (logS)": -5.3209496000000005,
"LogP": 3.1198000000000015,
"Molecular Weight": 230.238,
"QED": 0.8791125270604474
} | C14H11FO2 | ['[8*]CC(=O)O', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1'] | [['[8*]CC(=O)O', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nc(C)n(C2CCCN(C(=O)c3ccc(F)cc3)C2)n1 | {
"ESOL (logS)": -4.5127328,
"LogP": 2.5113400000000006,
"Molecular Weight": 302.353,
"QED": 0.856250204552604
} | C16H19FN4O | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CS(=O)(=O)NC1C=C(OC2CC2)C=C(C(F)(F)F)C1 | {
"ESOL (logS)": -5.5507326,
"LogP": 1.8594999999999997,
"Molecular Weight": 297.298,
"QED": 0.8614768785335123
} | C11H14F3NO3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[3*]OC1=CC([15*])CC(C(F)(F)F)=C1', '[15*]C1CC1'] | [['[3*]OC1=CC([15*])CC(C(F)(F)F)=C1', '[15*]C1CC1', ['3', '15']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[3*]OC1=CC([15*])CC(C(F)(F)F)=C1', ['5', '15']]] |
CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=CC3N(C)C(=O)C2c2nn[nH]n2)cc1 | {
"ESOL (logS)": -8.381881600000002,
"LogP": 3.6759400000000015,
"Molecular Weight": 492.5870000000001,
"QED": 0.45570735469142204
} | C28H28N8O | ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc(C)nc21', '[8*]C[8*]', '[15*]C1C(=O)N(C)C2C=CC=CC2=C1c1ccc([16*])cc1', '[14*]c1nn[nH]n1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '14']], ['[8*]C[8*]', '[15*]C1C(=O)N(C)C2C=CC=CC2=C1c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[15*]C1C(=O)N(C)C2C=CC=CC2=C1c1ccc([16*])cc1', ['14', '15']]] |
CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)C(C)C | {
"ESOL (logS)": -33.9455488,
"LogP": 2.347799999999996,
"Molecular Weight": 1295.5539999999996,
"QED": 0.025077179776684715
} | C68H90N14O12 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N... |
CCCCn1nc(C(=O)NC)c2ccccc2c1=O | {
"ESOL (logS)": -5.0581218,
"LogP": 1.5562,
"Molecular Weight": 259.309,
"QED": 0.9058015825784438
} | C14H17N3O2 | ['[8*]CCCC', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(Cl)ccc1N1CCSCC1 | {
"ESOL (logS)": -8.897127200000003,
"LogP": 4.220800000000003,
"Molecular Weight": 499.0360000000003,
"QED": 0.667821564769621
} | C25H27ClN4O3S | ['[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@@]12C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCSCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N1CCSCC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@@]12C', ['8', '10']]] |
CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H]3[C@@H]([C@H]1[C@](C)(O)C(=O)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1)C3(C)C | {
"ESOL (logS)": -10.255113000000003,
"LogP": 3.2086000000000023,
"Molecular Weight": 656.7250000000003,
"QED": 0.33657947486716183
} | C35H44O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@]3([15*])[C@H]([15*])C[C@H]4[C@@H]([C@H]3[C@](C)(O)C(=O)[C@@]2([15*])C[C@@H]1C)C4(C)C', '[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([6*])=O', '[16*]c1ccccc1'] | [['[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']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@]3([15*])[C@H]([15*])... |
Cc1cc2nc(COC(=O)c3ccccc3Cl)cc(=O)n2o1 | {
"ESOL (logS)": -5.2820208000000015,
"LogP": 2.606320000000001,
"Molecular Weight": 318.71600000000007,
"QED": 0.6939383881279014
} | C15H11ClN2O4 | ['[14*]c1cc(=O)n2oc(C)cc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2oc(C)cc2n1', ['8', '14']]] |
OCC[C@@H](O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.4040453999999993,
"LogP": 0.8310999999999998,
"Molecular Weight": 196.20199999999997,
"QED": 0.7513875568022302
} | C10H12O4 | ['[8*][C@H](O)CCO', '[16*]c1ccc2c(c1)OCO2'] | [['[8*][C@H](O)CCO', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1cccc(F)c1 | {
"ESOL (logS)": -6.607498600000001,
"LogP": 2.1643999999999997,
"Molecular Weight": 349.3430000000001,
"QED": 0.7571903456895676
} | C15H12FN3O4S | ['[1*]C(=O)CCS(=O)(=O)c1cccc2nonc12', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCS(=O)(=O)c1cccc2nonc12', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
CC(=O)N(C)Cc1c(C)nn(-c2ccccc2C)c1C | {
"ESOL (logS)": -5.293248600000001,
"LogP": 2.7758600000000015,
"Molecular Weight": 271.36400000000003,
"QED": 0.8606308865695294
} | C16H21N3O | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1C', ['9', '16']]] |
CCCCCCc1c(C(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C | {
"ESOL (logS)": -11.669723400000002,
"LogP": 5.883700000000005,
"Molecular Weight": 397.9020000000001,
"QED": 0.3808520017777869
} | C23H24ClNO3 | ['[8*]CCCCCC', '[14*]c1c([16*])c2cc(Cl)ccc2n1C', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C([6*])=O', '[14*]c1c([16*])c2cc(Cl)ccc2n1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCCC', '[14*]c1c([16*])c2cc(Cl)ccc2n1C', ['8', '14']]] |
Cc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | {
"ESOL (logS)": -6.105459200000005,
"LogP": 5.976640000000006,
"Molecular Weight": 326.4800000000001,
"QED": 0.6768058545956653
} | C22H30O2 | ['[16*]c1cc([16*])c(O)c(C)c1', '[16*]c1cc([16*])c(O)c(C)c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c(C)c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c(C)c1', ['8', '16']], ['[16*]c1cc([16*])c(O)c(C)c1', '[16*]c1cc([16*])c(O)c(C)c1', ['16', '16']]] |
CCC1CCCCC1Nc1cc(C)nc2ncnn12 | {
"ESOL (logS)": -5.044468,
"LogP": 2.8134200000000007,
"Molecular Weight": 259.357,
"QED": 0.9205438427678245
} | C14H21N5 | ['[8*]CC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12'] | [['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[8*]CC', '[15*]C1CCCCC1[15*]', ['8', '15']]] |
CC(=N)/C(C#N)=C(\O)CSc1nnc(Cc2ccccc2F)n1N | {
"ESOL (logS)": -7.0808517,
"LogP": 2.18925,
"Molecular Weight": 346.391,
"QED": 0.24202016605545296
} | C15H15FN6OS | ['[7*]=C(C#N)C(C)=N', '[4*]CC(=[7*])O', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]CC(=[7*])O', '[11*]S[11*]', ['4', '11']], ['[7*]=C(C#N)C(C)=N', '[4*]CC(=[7*])O', ['7', '7']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CCN(C(=O)CN1CCSC[C@H]1c1ccc(C)o1)c1ccccc1 | {
"ESOL (logS)": -7.762318600000002,
"LogP": 3.7310200000000027,
"Molecular Weight": 344.4800000000001,
"QED": 0.8280377488680412
} | C19H24N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCSC[C@H]1[13*]', '[14*]c1ccc(C)o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCSC[C@H]1[13*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CCSC[C@H]1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
Cc1cccc(CS(=O)(=O)NCc2cnn3ccccc23)c1 | {
"ESOL (logS)": -6.590729200000001,
"LogP": 2.2623200000000008,
"Molecular Weight": 315.398,
"QED": 0.7853278362694812
} | C16H17N3O2S | ['[16*]c1cccc(C)c1', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn2ccccc12', ['8', '16']]] |
COc1ccc(Cl)cc1S(=O)(=O)N(C)CCC#N | {
"ESOL (logS)": -6.2524386000000005,
"LogP": 1.8827800000000001,
"Molecular Weight": 288.75600000000003,
"QED": 0.8293164708707667
} | C11H13ClN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N([5*])C', '[4*]CCC#N'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']]] |
Cc1cc2ccccc2n1CCNC(=O)c1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -7.4897398000000015,
"LogP": 3.2163200000000014,
"Molecular Weight": 363.4610000000001,
"QED": 0.7571213509838006
} | C22H25N3O2 | ['[9*]n1c(C)cc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
Cc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 | {
"ESOL (logS)": -15.803501200000005,
"LogP": 5.783640000000006,
"Molecular Weight": 703.8400000000003,
"QED": 0.0955373318073802
} | C41H45N5O6 | ['[16*]c1cc(C)c([16*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)ccc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4... |
CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -9.565644000000002,
"LogP": 4.135100000000003,
"Molecular Weight": 387.50500000000005,
"QED": 0.6978426723205459
} | C20H25N3O3S | ['[4*]CCC', '[11*]S[11*]', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11... |
COC(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.122881000000001,
"LogP": 3.112700000000002,
"Molecular Weight": 377.4000000000001,
"QED": 0.3610303016389031
} | C23H22O3P+ | ['[3*]OC', '[1*]C(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[1*]C(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[3*]OC', ['1', '3']]] |
Fc1ccc(CNc2nc(-c3ccco3)n[nH]2)cc1 | {
"ESOL (logS)": -5.7792042,
"LogP": 2.8159,
"Molecular Weight": 258.25600000000003,
"QED": 0.754748604040237
} | C13H11FN4O | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 | {
"ESOL (logS)": -7.948174800000002,
"LogP": 4.403800000000002,
"Molecular Weight": 327.384,
"QED": 0.5577983960745674
} | C17H14FN3OS | ['[3*]OC', '[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', ['3', '16']], ['[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC[S+]([O-])CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O | {
"ESOL (logS)": -6.460882400000001,
"LogP": 0.1115999999999997,
"Molecular Weight": 457.5120000000003,
"QED": 0.4097149869064103
} | C21H23N5O5S | ['[8*]CC[S+]([O-])CC', '[9*]n1c(O)c([16*])c(=O)n2c3c(=O)n(C)c(=O)n(C)c3nc12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(O)c([16*])c(=O)n2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '9']], ['[8*]CC[S+]([O-])CC', '[9*]n1c(O)c([16*])c(=O)n2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCCN1CCCCC1)c1ccccc1 | {
"ESOL (logS)": -6.3136068000000005,
"LogP": 2.2923999999999998,
"Molecular Weight": 246.354,
"QED": 0.8084883508030993
} | C15H22N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C#Cc1cccc(Nc2nc(C)nc3oc(C)cc23)c1 | {
"ESOL (logS)": -4.8681202,
"LogP": 3.564540000000002,
"Molecular Weight": 263.29999999999995,
"QED": 0.7180811574505639
} | C16H13N3O | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[14*]c1nc(C)nc2oc(C)cc12'] | [['[5*]N[5*]', '[14*]c1nc(C)nc2oc(C)cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']]] |
CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -10.880654200000002,
"LogP": 2.7174000000000005,
"Molecular Weight": 417.53100000000023,
"QED": 0.4421757238728521
} | C21H27N3O4S | ['[4*]CC', '[11*]S[11*]', '[1*]C(=O)[C@@H](O)[C@H](N)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)[C@@H](O)[C@H](N)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)[C@@H](O)[C@H](N)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*... |
COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C | {
"ESOL (logS)": -6.835014800000003,
"LogP": 2.766000000000001,
"Molecular Weight": 465.5540000000003,
"QED": 0.716503622641415
} | C25H31N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1', '[5*]N[5*]', '[14*]c1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCCN1C(=O)C(C)(C(C)C)N(C)c2ccc(N)cc21 | {
"ESOL (logS)": -5.3155242000000005,
"LogP": 2.8763000000000005,
"Molecular Weight": 275.39599999999996,
"QED": 0.8629447406969389
} | C16H25N3O | ['[13*]C1(C)C(=O)N(CCC)c2cc(N)ccc2N1C', '[8*]C(C)C'] | [['[8*]C(C)C', '[13*]C1(C)C(=O)N(CCC)c2cc(N)ccc2N1C', ['8', '13']]] |
CCCNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 | {
"ESOL (logS)": -5.9616248,
"LogP": 1.7431999999999999,
"Molecular Weight": 277.324,
"QED": 0.7657862916831405
} | C14H19N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc... |
CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)c2cc(C)ccc2O1 | {
"ESOL (logS)": -10.678447400000007,
"LogP": 5.375160000000006,
"Molecular Weight": 549.6930000000003,
"QED": 0.4102135889685884
} | C30H35N3O5S | ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(C)cc21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccc(C)cc21', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccc(C)cc1', ['7', '7']], ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(C)cc21', ['8', '13']]] |
Cc1cc(C)n(-c2ccccc2NC(=O)C2COCCO2)n1 | {
"ESOL (logS)": -4.6934604,
"LogP": 1.8430399999999996,
"Molecular Weight": 301.34600000000006,
"QED": 0.9392784891471976
} | C16H19N3O3 | ['[9*]n1nc(C)cc1C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1COCCO1', ['6', '13']], ['[9*]n1nc(C)cc1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1cc(Oc2ccc(-n3ccnc3)cc2)nc(N2CCN(CCCN3CCCC3)CC2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.104634400000005,
"LogP": 4.004220000000002,
"Molecular Weight": 561.6090000000007,
"QED": 0.43746728512332456
} | C27H34F3N7O3 | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N1CCCC1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN(CC)CCn1c(CC2CC3CCC2C3)nc2cc(/C=C/C(=O)NO)ccc21 | {
"ESOL (logS)": -11.024986400000001,
"LogP": 3.8754000000000017,
"Molecular Weight": 410.56200000000007,
"QED": 0.37394934440088046
} | C24H34N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[7*]=Cc1ccc2c(c1)nc([14*])n2[9*]', '[8*]C[8*]', '[15*]C1CC2CCC1C2', '[7*]=CC(=O)NO'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccc2c(c1)nc([14*])n2[9*]', '[7*]=CC(=O)NO', ['7', '7']], ['[4*]CC[8*]', '[7*]=Cc1ccc2c(c1)nc([14*])n2[9*]', ['8', '9']], ['[8*]C[8*]', '[7*]=Cc1ccc2c(c1)nc([14*])n2[9*]', ['8',... |
Cc1cc(C(O)CCNc2ccccc2)ccc1F | {
"ESOL (logS)": -7.195732400000001,
"LogP": 3.6697200000000016,
"Molecular Weight": 259.324,
"QED": 0.8583234526834681
} | C16H18FNO | ['[16*]c1ccc(F)c(C)c1', '[4*]CCC([8*])O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
CCC(CC)Nc1c2c(nc3c(-c4ccc(N(C)C)cc4C)c(C)nn13)CCC2 | {
"ESOL (logS)": -9.567744800000003,
"LogP": 5.168340000000005,
"Molecular Weight": 391.5630000000002,
"QED": 0.6296779361049655
} | C24H33N5 | ['[4*]C(CC)CC', '[5*]N[5*]', '[14*]c1c2c(nc3c([16*])c(C)nn13)CCC2', '[16*]c1ccc([16*])c(C)c1', '[5*]N(C)C'] | [['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1c2c(nc3c([16*])c(C)nn13)CCC2', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[14*]c1c2c(nc3c([16*])c(C)nn13)CCC2', '[16*]c1ccc([16*])c(C)c1', ['16', '16']]] |
CCOc1ccccc1CNC(=O)N1CCCC1C(=O)NC1CC1 | {
"ESOL (logS)": -7.2886562,
"LogP": 2.0378999999999996,
"Molecular Weight": 331.41600000000005,
"QED": 0.8378696310147047
} | C18H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*... |
C/C(=C/CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)CO | {
"ESOL (logS)": -10.766388800000005,
"LogP": 6.292200000000008,
"Molecular Weight": 470.69400000000036,
"QED": 0.39857579831160844
} | C30H46O4 | ['[7*]=C(C)CO', '[7*]=CCC[C@H]([8*])C(=O)O', '[15*][C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C'] | [['[7*]=C(C)CO', '[7*]=CCC[C@H]([8*])C(=O)O', ['7', '7']], ['[7*]=CCC[C@H]([8*])C(=O)O', '[15*][C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C', ['8', '15']]] |
COc1ccc(C)cc1CCC(C)(C#N)N1CCOCC1 | {
"ESOL (logS)": -6.6709652,
"LogP": 2.550700000000001,
"Molecular Weight": 288.391,
"QED": 0.835072741585284
} | C17H24N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C(C)(C#N)CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C(C)(C#N)CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C(C)(C#N)CC[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
C=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/CCC3(COC(C)=O)OC3CC12 | {
"ESOL (logS)": -5.8517284000000025,
"LogP": 4.031700000000003,
"Molecular Weight": 374.47700000000015,
"QED": 0.3159343444032793
} | C22H30O5 | ['[15*]C12CC/C=C(\\C)CC/C=C(\\C)CC3OC(=O)C(=C)C3CC1O2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C12CC/C=C(\\C)CC/C=C(\\C)CC3OC(=O)C(=C)C3CC1O2', ['8', '13']]] |
CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -11.823676800000005,
"LogP": 6.317200000000007,
"Molecular Weight": 508.6840000000002,
"QED": 0.40534160735650576
} | C29H36N2O4S | ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NS(=O)(=O)N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1[16*]', ... |
CCc1nnc(Nc2cccc(C3CCN(c4cnccn4)CC3)n2)s1 | {
"ESOL (logS)": -7.374641400000002,
"LogP": 3.413100000000002,
"Molecular Weight": 367.4820000000001,
"QED": 0.7399598973227502
} | C18H21N7S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1cccc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCOCCC1(Oc2ccc(Oc3cccc(F)c3)cc2)C(=O)NC(=O)C(N)C1=O | {
"ESOL (logS)": -8.828161,
"LogP": 1.7149999999999996,
"Molecular Weight": 416.40500000000014,
"QED": 0.38222395226992867
} | C21H21FN2O6 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1([15*])C(=O)NC(=O)C(N)C1=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1([15*])C(=O)NC(=O)C(N)C1=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[8*]', '[15*]C1([... |
CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C(=O)NC(C)C)c3)cc1CC2 | {
"ESOL (logS)": -8.696951200000003,
"LogP": 4.396700000000003,
"Molecular Weight": 459.52100000000024,
"QED": 0.5279800583204937
} | C27H26FN3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCc1ccc([16*])cc1C2=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCc1ccc([16*])cc1C2=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCc1ccc([16*])cc1C2=O', ['6', '16']... |
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C | {
"ESOL (logS)": -12.893080000000003,
"LogP": 5.783200000000006,
"Molecular Weight": 626.7199999999999,
"QED": 0.33148370078228356
} | C34H41F3N4O4 | ['[3*]OC', '[15*]C1C[C@H]([15*])[C@@]2(C)c3[nH]c4ccc([16*])cc4c3CCN2C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[15*]C1C[C@H]([15*])[C@@]2(C)c3[nH]c4ccc([16*])cc4c3CCN2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[... |
CC(C)[C@H](C)[S@](=O)[C@@H](C)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -6.967297800000001,
"LogP": 2.945900000000001,
"Molecular Weight": 285.384,
"QED": 0.9037990963206022
} | C14H20FNO2S | ['[1*]C(=O)[C@H](C)[S@@](=O)[C@@H](C)C(C)C', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)[C@H](C)[S@@](=O)[C@@H](C)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc12 | {
"ESOL (logS)": -13.754798999999998,
"LogP": 9.502039999999997,
"Molecular Weight": 594.5990000000003,
"QED": 0.19532031719470697
} | C34H28F6N2O | ['[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])c([16*])... |
CCOC(=O)c1ccc(NC(=O)COc2cccc(N)c2)cc1 | {
"ESOL (logS)": -7.318604199999999,
"LogP": 2.463,
"Molecular Weight": 314.341,
"QED": 0.6311530160238292
} | C17H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', ... |
CCc1nc(Cn2c(-c3ccc(OC)c(OC)c3)noc2=O)no1 | {
"ESOL (logS)": -6.7003052,
"LogP": 1.5141999999999998,
"Molecular Weight": 332.3160000000001,
"QED": 0.6686499281658401
} | C15H16N4O5 | ['[8*]CC', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1c([14*])noc1=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccc([16*])c([16*])c1', [... |
Cc1cc(C)n2nc(NCc3ccccc3F)nc2n1 | {
"ESOL (logS)": -4.916228,
"LogP": 2.4923400000000004,
"Molecular Weight": 271.29900000000004,
"QED": 0.7948546790545536
} | C14H14FN5 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(C)n2nc(CC(=O)NCC(=O)OC(C)(C)C)nc2n1 | {
"ESOL (logS)": -4.7192332,
"LogP": 0.7415399999999992,
"Molecular Weight": 319.36500000000007,
"QED": 0.8347182377385876
} | C15H21N5O3 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']]] |
OC1CCC(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)CC1 | {
"ESOL (logS)": -7.9289442000000045,
"LogP": 3.791100000000003,
"Molecular Weight": 418.4760000000002,
"QED": 0.5126587818250172
} | C23H23FN6O | ['[15*]C1CCC(O)CC1', '[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1nnc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(-c2cc(S(=O)(=O)N3CCCCC3C)c(C)s2)on1 | {
"ESOL (logS)": -6.098229200000001,
"LogP": 3.5830400000000022,
"Molecular Weight": 340.47,
"QED": 0.8564846956524725
} | C15H20N2O3S2 | ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([14*])sc1C', '[5*]N1CCCCC1C'] | [['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['5', '12']], ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['14', '14']]] |
NC(=O)c1ccc2nc(-c3cc(N)[nH]n3)sc2c1 | {
"ESOL (logS)": -3.2611478,
"LogP": 1.3675,
"Molecular Weight": 259.294,
"QED": 0.644903093183092
} | C11H9N5OS | ['[6*]C(N)=O', '[14*]c1nc2ccc([16*])cc2s1', '[14*]c1cc(N)[nH]n1'] | [['[6*]C(N)=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2s1', '[14*]c1cc(N)[nH]n1', ['14', '14']]] |
C=CCN1CCC2C1CCN2S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.4921418,
"LogP": 1.7099,
"Molecular Weight": 292.404,
"QED": 0.7933293737007404
} | C15H20N2O2S | ['[4*]CC=C', '[5*]N1CCC2C1CCN2[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC=C', '[5*]N1CCC2C1CCN2[5*]', ['4', '5']], ['[5*]N1CCC2C1CCN2[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Fc1ccc(Nc2csc3ccccc23)cc1 | {
"ESOL (logS)": -5.644417200000001,
"LogP": 4.7840000000000025,
"Molecular Weight": 243.306,
"QED": 0.6823587046263062
} | C14H10FNS | ['[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1csc2ccccc12'] | [['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1csc2ccccc12', ['5', '16']]] |
NC(=O)C1CN(Cc2ccccc2)CCN1CCO | {
"ESOL (logS)": -4.5564662,
"LogP": -0.3496000000000001,
"Molecular Weight": 263.34099999999995,
"QED": 0.7616989254033587
} | C14H21N3O2 | ['[6*]C(N)=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCN([5*])C([13*])C1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc1 | {
"ESOL (logS)": -12.946000200000004,
"LogP": 6.6478000000000055,
"Molecular Weight": 547.4010000000002,
"QED": 0.10650529622219684
} | C29H23BrO6 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1cc([16*])cc([16*])c1C=[7*]', '[3*]OC', '[3*]OC', '[6*]C(=O)C=[7*]', '[16*]c1cc2cc(Br)ccc2oc1=O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1C=[7*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1C=[7*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc2cc(Br)ccc2oc1=O', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1cc([16*])cc([16*])c1C=[7*]', ['7', '7']], ['[... |
C=CCn1c(C)nc2ccccc2c1=O | {
"ESOL (logS)": -3.5547738,
"LogP": 1.8909200000000002,
"Molecular Weight": 200.24099999999999,
"QED": 0.6937353772532163
} | C12H12N2O | ['[8*]CC=C', '[9*]n1c(C)nc2ccccc2c1=O'] | [['[8*]CC=C', '[9*]n1c(C)nc2ccccc2c1=O', ['8', '9']]] |
CC(N)C(O)c1ccc(O)c(O)c1.Cl | {
"ESOL (logS)": -2.7210675999999996,
"LogP": 0.9001999999999999,
"Molecular Weight": 219.668,
"QED": 0.5569858362908401
} | C9H14ClNO3 | ['[8*]C(O)C(C)N', '[16*]c1ccc(O)c(O)c1', 'Cl'] | [['[8*]C(O)C(C)N', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1 | {
"ESOL (logS)": -8.290100400000004,
"LogP": 4.636900000000004,
"Molecular Weight": 467.5570000000002,
"QED": 0.6560250148033746
} | C23H28F3N3O2S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N1CCC(C2CCN([5*])CC2)CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[5*]N1CCC(C2CCN([5*])CC2)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCC(C2CCN([5*])CC2)CC1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCC(C)Nc1nnc(-c2sc(C)nc2C2CC2)s1 | {
"ESOL (logS)": -7.4600104000000025,
"LogP": 4.057820000000003,
"Molecular Weight": 294.449,
"QED": 0.9032439771922255
} | C13H18N4S2 | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1nc(C)sc1[14*]', '[15*]C1CC1'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1nc(C)sc1[14*]', ['14', '14']], ['[14*]c1nc(C)sc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Nc1cc(C(=O)N(Cc2ccsc2)C2CC2)ccn1 | {
"ESOL (logS)": -5.758801200000001,
"LogP": 2.530100000000001,
"Molecular Weight": 273.361,
"QED": 0.9308795222267021
} | C14H15N3OS | ['[16*]c1ccnc(N)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccnc(N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)SCC(=O)N1CCC[C@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 | {
"ESOL (logS)": -7.467993,
"LogP": 1.7441000000000006,
"Molecular Weight": 379.55000000000007,
"QED": 0.8184604064963341
} | C19H31N4O2S+ | ['[4*]C(C)C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCC[C@]2(CCC(=O)N([10*])C2)C1', '[8*]CC[8*]', '[14*]c1c[nH]c[nH+]1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@]2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[5*]N1CCC[C@]2(CCC(=O)N([10*])C2)C1', ['8', '10']], ['[8*]CC[8*]', '[14*]c1c[nH]c[nH+]1', ['8', '14']]] |
CCN(CC)C(=O)CCCNC(=O)Nc1cc(C)cc2cccnc12 | {
"ESOL (logS)": -8.9005382,
"LogP": 3.313320000000001,
"Molecular Weight": 342.44300000000004,
"QED": 0.7581665286647323
} | C19H26N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12'] | [['[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5',... |
CN(CCC#N)C(=O)c1csc(-c2ccccc2F)n1 | {
"ESOL (logS)": -6.178851400000001,
"LogP": 2.9348800000000015,
"Molecular Weight": 289.33500000000004,
"QED": 0.8691921327570629
} | C14H12FN3OS | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
C[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)CC(=O)N2 | {
"ESOL (logS)": -4.226264799999999,
"LogP": 1.4533999999999998,
"Molecular Weight": 244.294,
"QED": 0.8452115737523367
} | C14H16N2O2 | ['[15*][C@H]1C[C@@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1C', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['8', '16']]] |
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 | {
"ESOL (logS)": -4.422370600000001,
"LogP": 2.1639999999999997,
"Molecular Weight": 344.3630000000001,
"QED": 0.5641649203247511
} | C19H20O6 | ['[1*]C(=O)C(=C)C', '[3*]O[3*]', '[15*][C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12'] | [['[1*]C(=O)C(=C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12', ['3', '15']]] |
CCCCCCn1ccc(=O)c(O)c1C | {
"ESOL (logS)": -6.112442400000001,
"LogP": 2.4426200000000007,
"Molecular Weight": 209.289,
"QED": 0.7567267266981598
} | C12H19NO2 | ['[8*]CCCCCC', '[9*]n1ccc(=O)c(O)c1C'] | [['[8*]CCCCCC', '[9*]n1ccc(=O)c(O)c1C', ['8', '9']]] |
COc1cnc(N(C)Cc2ccccc2)nc1-c1ccnn1C | {
"ESOL (logS)": -6.6510356,
"LogP": 2.5221,
"Molecular Weight": 309.37300000000005,
"QED": 0.7246672307005337
} | C17H19N5O | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccnn1C'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[14*]c1ccnn1C', ['14', '14']]] |
COc1ccc(C(=O)Nc2ccc3c(c2)COC3)c(C)c1 | {
"ESOL (logS)": -5.622883000000002,
"LogP": 3.286120000000002,
"Molecular Weight": 283.327,
"QED": 0.9399578465555173
} | C17H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
N=C(N)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -2.8019085000000006,
"LogP": 1.9894700000000003,
"Molecular Weight": 188.152,
"QED": 0.5134904804319411
} | C8H7F3N2 | ['[16*]c1ccc(C(=N)N)cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
COc1ccc(N2CCCN(C(=O)[C@@H]3CCO[C@H]3C)CC2)cc1 | {
"ESOL (logS)": -5.1302924,
"LogP": 2.1589,
"Molecular Weight": 318.4170000000001,
"QED": 0.8563663748316406
} | C18H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@@H]1CCO[C@H]1C'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CCO[C@H]1C', ['6', '15']]] |
Oc1c(/C=N/Cc2ccccc2)sc2ccccc12 | {
"ESOL (logS)": -6.1159686,
"LogP": 4.226000000000003,
"Molecular Weight": 267.353,
"QED": 0.7077487412980087
} | C16H13NOS | ['[8*]C/N=C/c1sc2ccccc2c1O', '[16*]c1ccccc1'] | [['[8*]C/N=C/c1sc2ccccc2c1O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NC1(C(=O)O)Cc2ccc(C(F)(F)F)cc2C1)c1cccc2c1CCCC2 | {
"ESOL (logS)": -6.776886000000004,
"LogP": 3.936200000000003,
"Molecular Weight": 403.40000000000026,
"QED": 0.8160738383403741
} | C22H20F3NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])Cc2ccc([16*])cc2C1', '[6*]C(=O)O', '[8*]C(F)(F)F', '[16*]c1cccc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])Cc2ccc([16*])cc2C1', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1([15*])Cc2ccc([16*])cc2C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1CCCC2', ['6', '16']], ['[8*]C(F)(F)F', '[15*]C1([15*])Cc2ccc([16*])cc2C1', ['8', '16']]] |
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