smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(CC(=O)Nc2nnc(-c3ccccc3Cl)s2)cn1 | {
"ESOL (logS)": -6.900093000000002,
"LogP": 3.743120000000002,
"Molecular Weight": 344.82700000000006,
"QED": 0.7823889076900286
} | C16H13ClN4OS | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(=O)C(C)C | {
"ESOL (logS)": -11.639170400000001,
"LogP": 3.3165000000000022,
"Molecular Weight": 802.8670000000001,
"QED": 0.21847991395923186
} | C41H54O16 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1[C@@H]([15*])C(C)(C)/C=C/[C@H](C)[C@H]([15*])[C@@]2(O)C[C@]([15*])(C)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2([15*])[C@@H]1[15*]', '[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', '[3*]O[3*]', '[1*]C(=O)C(C... | [['[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']], ['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@@H]([15*])C(C)(C)/C=C/[C@H](C)[C@H]([... |
CC1CC(c2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)=NNC1=O | {
"ESOL (logS)": -5.803343600000002,
"LogP": 3.9140000000000024,
"Molecular Weight": 389.278,
"QED": 0.6977609411362077
} | C16H13BrN4OS | ['[14*]c1nc2cc(C3=NNC(=O)C(C)C3)ccc2[nH]1', '[14*]c1ccc(Br)s1'] | [['[14*]c1nc2cc(C3=NNC(=O)C(C)C3)ccc2[nH]1', '[14*]c1ccc(Br)s1', ['14', '14']]] |
c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1 | {
"ESOL (logS)": -8.317678,
"LogP": 3.6450000000000022,
"Molecular Weight": 323.44,
"QED": 0.8132476210658847
} | C20H25N3O | ['[14*]c1ncccn1', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1C[C@H]([15*])C1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1C[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@H]1C[C@H]([15*])C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1nc(N2CC[C@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12 | {
"ESOL (logS)": -5.390166600000001,
"LogP": 3.5231200000000014,
"Molecular Weight": 362.355,
"QED": 0.7321118085553932
} | C18H17F3N4O | ['[14*]c1ccc([16*])c(C)n1', '[5*]N1CC[C@H](O)C1', '[16*]c1cc([16*])c2cn[nH]c2c1', '[8*]C(F)(F)F'] | [['[5*]N1CC[C@H](O)C1', '[14*]c1ccc([16*])c(C)n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])c2cn[nH]c2c1', ['8', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1cc([16*])c2cn[nH]c2c1', ['16', '16']]] |
COc1cc(F)cc(CNC(=O)Cc2c(F)cccc2Cl)c1 | {
"ESOL (logS)": -7.5575914000000015,
"LogP": 3.4857000000000022,
"Molecular Weight": 325.74199999999996,
"QED": 0.9136187061445319
} | C16H14ClF2NO2 | ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])cc(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CC(=O)Nc1ccc2c(c1)nc(C(=O)C(C)C)n2C | {
"ESOL (logS)": -4.8310678,
"LogP": 2.3704,
"Molecular Weight": 259.30899999999997,
"QED": 0.8605665055483414
} | C14H17N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', '[6*]C(=O)C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[6*]C(=O)C(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '14']]] |
Cn1ccnc1C(Nc1ncnc2ccsc12)c1ccccc1 | {
"ESOL (logS)": -6.615304800000001,
"LogP": 3.6263000000000014,
"Molecular Weight": 321.40900000000005,
"QED": 0.6234925284098043
} | C17H15N5S | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1ncnc2ccsc12', '[16*]c1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccsc12', ['5', '14']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1ccn([C@@H]2O[C@H](CNCc3cnc(N4CCOCC4)s3)[C@@H](O)[C@H]2O)c(=O)n1 | {
"ESOL (logS)": -4.928182600000001,
"LogP": -1.472399999999998,
"Molecular Weight": 424.4830000000001,
"QED": 0.4329268233688594
} | C17H24N6O5S | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H... |
O=C(Cc1ncon1)Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.0282522,
"LogP": 2.5576,
"Molecular Weight": 272.091,
"QED": 0.9317962720499373
} | C10H7Cl2N3O2 | ['[1*]C(=O)C[8*]', '[14*]c1ncon1', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ncon1', ['8', '14']]] |
Cc1cc(C)n(C2CN(c3ccc4nnc(-c5ccccc5)n4n3)C2)n1 | {
"ESOL (logS)": -5.4190842,
"LogP": 2.66594,
"Molecular Weight": 345.4100000000001,
"QED": 0.5711148865039377
} | C19H19N7 | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1'] | [['[5*]N1CC([15*])C1', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1cc2sccc2n1CC1CCC1)N1CCOCC1 | {
"ESOL (logS)": -5.557812,
"LogP": 2.9753000000000007,
"Molecular Weight": 304.4150000000001,
"QED": 0.8734805677667461
} | C16H20N2O2S | ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]C[8*]', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2sccc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
Nc1cccc(NC(=O)Cn2cnc3sccc3c2=O)c1 | {
"ESOL (logS)": -4.4518336000000005,
"LogP": 1.6789,
"Molecular Weight": 300.3430000000001,
"QED": 0.7200607943644888
} | C14H12N4O2S | ['[16*]c1cccc(N)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21 | {
"ESOL (logS)": -7.133464399999999,
"LogP": 1.5780999999999994,
"Molecular Weight": 374.39700000000005,
"QED": 0.5051705204913326
} | C17H15FN4O3S | ['[8*]CC(N)=O', '[9*]n1cc(/C=N\\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21'] | [['[8*]CC(N)=O', '[9*]n1cc(/C=N\\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21', ['8', '9']]] |
CCCCn1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -7.484881200000001,
"LogP": 0.9406000000000001,
"Molecular Weight": 408.4360000000002,
"QED": 0.6165752443296424
} | C17H20N4O6S | ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[9*]n1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[9*]n1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc([16*])c([16*])c1', ['8', '9']]] |
CC[C@H](CSC)N(C)Cc1nnc(C)n1CC | {
"ESOL (logS)": -7.6530844,
"LogP": 2.1798200000000003,
"Molecular Weight": 256.419,
"QED": 0.7486384448138845
} | C12H24N4S | ['[4*]C[C@H]([4*])CC', '[11*]SC', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1c([14*])nnc1C', '[8*]CC'] | [['[4*]C[C@H]([4*])CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@H]([4*])CC', '[11*]SC', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '14']]] |
CCC(CCO)NC(=O)Nc1ccc(C(N)=O)c(F)c1 | {
"ESOL (logS)": -6.3349516,
"LogP": 1.2071000000000003,
"Molecular Weight": 283.303,
"QED": 0.6302852493506204
} | C13H18FN3O3 | ['[4*]C(CC)CCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
COc1ccc(OC)c(C(=O)NCc2noc(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -7.6127702,
"LogP": 2.6838000000000006,
"Molecular Weight": 339.351,
"QED": 0.7429083721996648
} | C18H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1... |
O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cccc(C(=O)N/N=C/c2cc(O)c(O)c(O)c2)c1 | {
"ESOL (logS)": -6.8959572,
"LogP": 1.4479999999999995,
"Molecular Weight": 466.4060000000002,
"QED": 0.15122169367592125
} | C22H18N4O8 | ['[6*]C(=O)N/N=C/c1cc(O)c(O)c(O)c1', '[16*]c1cccc([16*])c1', '[6*]C(=O)N/N=C/c1cc(O)c(O)c(O)c1'] | [['[6*]C(=O)N/N=C/c1cc(O)c(O)c(O)c1', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)N/N=C/c1cc(O)c(O)c(O)c1', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccc(C(=O)N2C(C)CC3CCCCC32)cn1 | {
"ESOL (logS)": -4.055291600000001,
"LogP": 3.183220000000002,
"Molecular Weight": 258.36499999999995,
"QED": 0.7747991557062862
} | C16H22N2O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1C(C)CC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1C(C)CC2CCCCC21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1 | {
"ESOL (logS)": -9.948211800000003,
"LogP": 5.1364000000000045,
"Molecular Weight": 445.52900000000017,
"QED": 0.6475147222436116
} | C25H30F3N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1... |
CCn1nc(C(=O)Nc2ccccc2C(F)(F)F)ccc1=O | {
"ESOL (logS)": -5.2564396,
"LogP": 2.534300000000001,
"Molecular Weight": 311.26300000000003,
"QED": 0.9471513729514824
} | C14H12F3N3O2 | ['[8*]CC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCc5ccccc5)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1.[Cl-] | {
"ESOL (logS)": -6.171539800000003,
"LogP": 0.9728000000000037,
"Molecular Weight": 530.1090000000003,
"QED": 0.3440471732130611
} | C29H40ClN3O4 | ['[8*]CC', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[Cl-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1', ['6', '15']], ['[8*]CC', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1', ['8', ... |
CCS[C@@H]1CCCC[C@H]1NC(=O)NCc1ncc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.762082000000003,
"LogP": 4.2051000000000025,
"Molecular Weight": 359.4950000000001,
"QED": 0.8108344442189249
} | C19H25N3O2S | ['[4*]CC', '[11*]S[11*]', '[15*][C@@H]1CCCC[C@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[15*][C@@H]1CCCC[C@H]1[1... |
COc1cc(C(=O)Nc2cn(C)c(=O)n(C)c2=O)ccc1Cl | {
"ESOL (logS)": -4.234092199999999,
"LogP": 0.9982999999999995,
"Molecular Weight": 323.736,
"QED": 0.9131700045354688
} | C14H14ClN3O4 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn(C)c(=O)n(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cn(C)c(=O)n(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
COc1ccc2[nH]cc(CCNC(=O)NCc3cccc(C#N)c3)c2c1 | {
"ESOL (logS)": -7.9908676000000005,
"LogP": 3.0900800000000013,
"Molecular Weight": 348.40600000000006,
"QED": 0.6392823943986871
} | C20H20N4O2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c... |
Oc1cc(/C=N/Nc2ccccn2)cc(O)c1O | {
"ESOL (logS)": -3.9564475999999997,
"LogP": 1.6443999999999992,
"Molecular Weight": 245.23800000000003,
"QED": 0.37418482388795743
} | C12H11N3O3 | ['Oc1cc(/C=N/Nc2ccccn2)cc(O)c1O'] | [] |
CN(C)CCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C | {
"ESOL (logS)": -7.063456000000002,
"LogP": 3.562000000000002,
"Molecular Weight": 389.5800000000002,
"QED": 0.721925698139116
} | C24H39NO3 | ['[5*]N(C)C', '[4*]CCC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C'] | [['[4*]CCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C', ['6', '15']]] |
CC(C)N1CCC1(C)C(=O)Nc1cc(-c2ccccc2)nn1C | {
"ESOL (logS)": -6.232977400000001,
"LogP": 2.8984000000000014,
"Molecular Weight": 312.41700000000003,
"QED": 0.9441882281146367
} | C18H24N4O | ['[4*]C(C)C', '[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCC1([13*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1=C(C(=O)OC(C)C)C(c2cnco2)n2c(nc3ccccc32)N1 | {
"ESOL (logS)": -5.6866994,
"LogP": 3.264800000000001,
"Molecular Weight": 338.367,
"QED": 0.7382112667149742
} | C18H18N4O3 | ['[1*]C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']]] |
CCCCCC1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)NC(COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=CC1C | {
"ESOL (logS)": -18.367802800000003,
"LogP": 3.0697000000000028,
"Molecular Weight": 655.7890000000002,
"QED": 0.09325695641444422
} | C35H49N3O9 | ['[8*]CCCCC', '[1*]C(=O)C1=CC(C)C([13*])OC1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C(=O)C([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=CC(C)C([13*])OC1=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(=O)C([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*... |
N=C(N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 | {
"ESOL (logS)": -10.342333300000002,
"LogP": 2.40897,
"Molecular Weight": 523.9810000000003,
"QED": 0.13983727689104195
} | C25H26ClN7O4 | ['[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', '[16*]c1cc([16*])cc(N)c1', '[6*]C(=O)O', '[5*]N[5*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc(N)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', ['8', '9']], ['[... |
CC(C)(C)c1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -8.677678400000003,
"LogP": 6.520000000000006,
"Molecular Weight": 317.432,
"QED": 0.5911351436666984
} | C22H23NO | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(O)Cn1nc(Cc2cccs2)nc1Cc1cccnc1 | {
"ESOL (logS)": -8.287207200000001,
"LogP": 2.687100000000001,
"Molecular Weight": 328.4410000000001,
"QED": 0.7241201873476925
} | C17H20N4OS | ['[8*]CC(O)CC', '[9*]n1nc([14*])nc1[14*]', '[8*]C[8*]', '[14*]c1cccs1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]CC(O)CC', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCn1ncc(-c2ccc(OC)c(F)c2)c(CC#N)c1=O | {
"ESOL (logS)": -6.674660600000001,
"LogP": 2.5340800000000003,
"Molecular Weight": 301.321,
"QED": 0.85076279567855
} | C16H16FN3O2 | ['[8*]CCC', '[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC', '[8*]CC#N'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '16']], ['[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
COc1ccc(C(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)cc1 | {
"ESOL (logS)": -7.179357000000001,
"LogP": 3.025520000000001,
"Molecular Weight": 332.78700000000003,
"QED": 0.8840264094707005
} | C17H17ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)c1c(-c2ccc(CC(C)C)cc2)noc1N | {
"ESOL (logS)": -5.937391,
"LogP": 2.9089,
"Molecular Weight": 274.32,
"QED": 0.8671400652039383
} | C15H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', ['6', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 | {
"ESOL (logS)": -10.661423800000005,
"LogP": 5.309900000000003,
"Molecular Weight": 455.51400000000024,
"QED": 0.3909217335085089
} | C27H25N3O4 | ['[8*]C(C)(O)CC', '[14*]c1nc2cc(C#N)cc([16*])c2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(O)CC', '[14*]c1nc2cc(C#N)cc([16*])c2o1', ['8', '16']], ['[14*]c1nc2cc(C#N)cc([16*])c2o1', '[16*]c1ccc([16*])cc1', ['14',... |
N#CCOc1cccc(N[C@@H]2CCC[C@@H]([NH3+])C2)c1 | {
"ESOL (logS)": -4.976278199999999,
"LogP": 1.5539799999999995,
"Molecular Weight": 246.33399999999995,
"QED": 0.8463197443605677
} | C14H20N3O+ | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]([NH3+])C1'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]([NH3+])C1', ['5', '15']]] |
CCCOc1ccc(CNc2cccc(F)n2)cc1OC | {
"ESOL (logS)": -8.777121600000001,
"LogP": 3.630200000000002,
"Molecular Weight": 290.338,
"QED": 0.7907794280289474
} | C16H19FN2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cccc(F)n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(F)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCc1c(C(=O)Nc2ccc(Cl)cc2)cnn1C | {
"ESOL (logS)": -6.323410000000001,
"LogP": 3.2783000000000015,
"Molecular Weight": 277.75500000000005,
"QED": 0.9321814155029314
} | C14H16ClN3O | ['[8*]CCC', '[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]CCC', '[14*]c1c([16*])cnn1C', ['8', '14']]] |
O=C(NCCc1ccccc1Br)NCC1(CO)CC1 | {
"ESOL (logS)": -7.2786554,
"LogP": 2.0633,
"Molecular Weight": 327.22200000000015,
"QED": 0.7489758026942369
} | C14H19BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Br', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1 | {
"ESOL (logS)": -4.4350398,
"LogP": 2.4729200000000002,
"Molecular Weight": 304.3710000000001,
"QED": 0.9257547765124955
} | C15H16N2O3S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[16*]c1ccc2c(c1)S(=O)(=O)NCN2C'] | [['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)S(=O)(=O)NCN2C', ['3', '16']]] |
Cc1ccc(NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)c2ccc(F)cc2)cc1C | {
"ESOL (logS)": -8.015105000000002,
"LogP": 3.945540000000003,
"Molecular Weight": 363.45400000000006,
"QED": 0.8749052787900853
} | C19H22FNO3S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)[C@H](C)S(=O)(=O)[C@H]([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)[C@H](C)S(=O)(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C(=O)[C@H](C)S(=O)(=O)[C@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1 | {
"ESOL (logS)": -6.931392600000002,
"LogP": 3.259000000000002,
"Molecular Weight": 388.4230000000001,
"QED": 0.6443932340623281
} | C23H20N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)C2C3C=CC(C3)C2C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)C2C3C=CC(C3)C2C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
NC(=O)c1ccc(NCCc2ccccc2)c2cncnc12 | {
"ESOL (logS)": -6.4579994,
"LogP": 2.3833,
"Molecular Weight": 292.34200000000004,
"QED": 0.7562585722894508
} | C17H16N4O | ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncncc12', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(Oc2ccc(-c3nnco3)cc2)cc1 | {
"ESOL (logS)": -5.4963322,
"LogP": 3.528900000000002,
"Molecular Weight": 238.246,
"QED": 0.6999204348207106
} | C14H10N2O2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1'] | [['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)C=C1CC(=O)Nc2cc(C)c(C)cc2N1 | {
"ESOL (logS)": -3.1299137999999997,
"LogP": 2.11444,
"Molecular Weight": 260.29299999999995,
"QED": 0.5992212018169123
} | C14H16N2O3 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1CC(=O)Nc2cc(C)c(C)cc2N1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C1CC(=O)Nc2cc(C)c(C)cc2N1', ['7', '7']]] |
Cc1cccc(N2COc3ccc4ccccc4c3C2)c1 | {
"ESOL (logS)": -4.993149800000003,
"LogP": 4.504720000000003,
"Molecular Weight": 275.35100000000006,
"QED": 0.6478357119895847
} | C19H17NO | ['[16*]c1cccc(C)c1', '[5*]N1COc2ccc3ccccc3c2C1'] | [['[5*]N1COc2ccc3ccccc3c2C1', '[16*]c1cccc(C)c1', ['5', '16']]] |
COc1ncccc1NC(=O)NC1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.3604722,
"LogP": 1.6706999999999999,
"Molecular Weight": 328.3760000000001,
"QED": 0.8868300201724902
} | C16H20N6O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1ccccc1N=C(S)NCCSc1ccc(C)cc1 | {
"ESOL (logS)": -8.722239400000001,
"LogP": 4.302820000000002,
"Molecular Weight": 332.494,
"QED": 0.271960713572606
} | C17H20N2OS2 | ['[3*]OC', '[5*]NC(S)=Nc1ccccc1[16*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[5*]NC(S)=Nc1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]NC(S)=Nc1ccccc1[16*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.352106600000001,
"LogP": 1.5312000000000001,
"Molecular Weight": 436.3630000000002,
"QED": 0.3497846594783517
} | C19H13FN8O4 | ['[14*]c1nonc1N', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/c1ccc(F)cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C(=O)N/N=C/c1ccc(F)cc1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CCN(CC)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O | {
"ESOL (logS)": -9.294609200000004,
"LogP": 4.285800000000003,
"Molecular Weight": 415.8960000000002,
"QED": 0.7646952534336442
} | C22H23ClFN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CC[8*]', '[13*]C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O', ['8', '13']]] |
COC(=O)c1cccc(NC(=O)NCCc2ccccc2)c1 | {
"ESOL (logS)": -6.847282400000001,
"LogP": 2.8374000000000015,
"Molecular Weight": 298.342,
"QED": 0.8340813050432205
} | C17H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16... |
COc1c(F)cc(NC(=O)Cc2c[nH]c3ccccc23)cc1F | {
"ESOL (logS)": -6.787720400000001,
"LogP": 3.635900000000002,
"Molecular Weight": 316.307,
"QED": 0.7719725158405211
} | C17H14F2N2O2 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCC(C)C(NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)C(N)=O | {
"ESOL (logS)": -7.2222484,
"LogP": 2.1453,
"Molecular Weight": 320.43700000000007,
"QED": 0.8411817108003593
} | C17H28N4O2 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[15*]C1CC1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccnc1 | {
"ESOL (logS)": -5.9641626,
"LogP": 1.2475999999999994,
"Molecular Weight": 349.383,
"QED": 0.6301030311490066
} | C18H23NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(O)C([15*])C1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(O)C([15*])C1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C(=O)CC(C)(O)C([15*])C1[15*]', ['6', '15']], ['[15*]C1C(=O)C... |
Cc1ccc(C2(O)CCN(C(=O)c3cc4sccc4[nH]3)CC2)nc1 | {
"ESOL (logS)": -4.966573800000001,
"LogP": 3.0566200000000006,
"Molecular Weight": 341.4360000000001,
"QED": 0.7525660781237891
} | C18H19N3O2S | ['[14*]c1ccc(C)cn1', '[5*]N1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[14*]c1cc2sccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2[nH]1', ['6', '14']], ['[14*]c1ccc(C)cn1', '[5*]N1CCC([15*])(O)CC1', ['14', '15']]] |
CSc1ccsc1C(=O)NS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.177287000000001,
"LogP": 2.727800000000001,
"Molecular Weight": 331.415,
"QED": 0.8751637321414084
} | C12H10FNO3S3 | ['[11*]SC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[11*]SC', '[14*]c1sccc1[16*]', ['11', '16']]] |
Cc1n[nH]cc1CNS(=O)(=O)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.6063708,
"LogP": 1.98912,
"Molecular Weight": 303.746,
"QED": 0.9067807820194449
} | C11H11ClFN3O2S | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
NC(=O)C1(NC(=O)c2ccc(F)c(F)c2)CCCCC1 | {
"ESOL (logS)": -4.732362,
"LogP": 1.8827999999999998,
"Molecular Weight": 282.29,
"QED": 0.8881525529136861
} | C14H16F2N2O2 | ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Nc1ccc2nc(NCc3cccnc3)ccc2c1 | {
"ESOL (logS)": -4.995074000000001,
"LogP": 2.8241000000000014,
"Molecular Weight": 250.30500000000006,
"QED": 0.7015050601686035
} | C15H14N4 | ['[14*]c1ccc2cc(N)ccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc(N)ccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CS(=O)(=O)N1CC2CCCC(O)(c3cccnc3)C2C1 | {
"ESOL (logS)": -3.4328714000000007,
"LogP": 0.9607000000000003,
"Molecular Weight": 296.39200000000005,
"QED": 0.8822770168148631
} | C14H20N2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC2CCCC([15*])(O)C2C1', '[16*]c1cccnc1'] | [['[5*]N1CC2CCCC([15*])(O)C2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CC2CCCC([15*])(O)C2C1', '[16*]c1cccnc1', ['15', '16']]] |
O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(F)cc3)cc2N1 | {
"ESOL (logS)": -6.611398,
"LogP": 2.1252,
"Molecular Weight": 343.30999999999995,
"QED": 0.6642765788685909
} | C18H14FNO5 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(-n2ccc(CCN)c2)c1C | {
"ESOL (logS)": -4.8257986,
"LogP": 2.59534,
"Molecular Weight": 214.31199999999995,
"QED": 0.8361697809761082
} | C14H18N2 | ['[16*]c1cccc(C)c1C', '[9*]n1ccc([16*])c1', '[8*]CCN'] | [['[8*]CCN', '[9*]n1ccc([16*])c1', ['8', '16']], ['[9*]n1ccc([16*])c1', '[16*]c1cccc(C)c1C', ['9', '16']]] |
COC1CCCN(C(=O)Cn2nnc3ccccc3c2=O)C1 | {
"ESOL (logS)": -3.8086778000000003,
"LogP": 0.42889999999999984,
"Molecular Weight": 302.3340000000001,
"QED": 0.8214176161483858
} | C15H18N4O3 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
COC(=O)N1CCN(CC=Cc2ccccc2)CC1 | {
"ESOL (logS)": -4.7888834,
"LogP": 2.0838,
"Molecular Weight": 260.33700000000005,
"QED": 0.8339240214725695
} | C15H20N2O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCc1ccc(OCc2nc(C)c(CCO)s2)cc1 | {
"ESOL (logS)": -7.6402754,
"LogP": 3.127720000000002,
"Molecular Weight": 277.38899999999995,
"QED": 0.881796956215953
} | C15H19NO2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', '[8*]CCO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CCO', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -4.6743054000000015,
"LogP": -3.311899999999998,
"Molecular Weight": 440.45200000000006,
"QED": 0.2480978080261925
} | C14H20N2O10S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)[C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)[C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['5', '12']], ['[6*]C(=O)O', '[12*]S(=O)(=O)[C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCOC(=O)C(CC)n1cc(CO)c2cc(F)ccc21 | {
"ESOL (logS)": -6.6974752,
"LogP": 2.786900000000001,
"Molecular Weight": 279.311,
"QED": 0.8561961872813979
} | C15H18FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])CC', '[9*]n1cc([16*])c2cc(F)ccc21', '[8*]CO'] | [['[1*]C(=O)C([8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])CC', '[9*]n1cc([16*])c2cc(F)ccc21', ['8', '9']], ['[8*]CO', '[9*]n1cc([16*])c2cc(F)ccc21', ['8', '16']]] |
Cc1nc2cc(CCOC(=O)C(C)N)ccc2n1C(C)C | {
"ESOL (logS)": -6.4240174,
"LogP": 2.3585200000000004,
"Molecular Weight": 289.379,
"QED": 0.8578062086668641
} | C16H23N3O2 | ['[9*]n1c(C)nc2cc([16*])ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)N', '[8*]C(C)C'] | [['[1*]C(=O)C(C)N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[8*]C(C)C', '[9*]n1c(C)nc2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(C)nc2cc([16*])ccc21', ['8', '16']]] |
CCCCCCCCC(C)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C)CCCCCCCC | {
"ESOL (logS)": -43.443378999999986,
"LogP": 12.664199999999985,
"Molecular Weight": 818.2149999999991,
"QED": 0.02590669092465324
} | C46H92NO8P | ['[1*]C(=O)CCCCCCCCC(C)CCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCC(C)CCCCCCCC'] | [['[1*]C(=O)CCCCCCCCC(C)CCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCC(C)CCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3... |
COc1cc(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1 | {
"ESOL (logS)": -4.3745774,
"LogP": 2.0908999999999995,
"Molecular Weight": 322.792,
"QED": 0.9067479831045412
} | C16H19ClN2O3 | ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CNC(=O)C2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CNC(=O)C2', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(Cl)c1', ['6', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(C)C)CSSC[C@@H](C(=O)N[C@@... | {
"ESOL (logS)": -81.70994049999968,
"LogP": -21.288690000000383,
"Molecular Weight": 4373.195999999988,
"QED": 0.01265392535897498
} | C189H312N58O53S4 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)NCC(=O)N1', '[4*]CCC[8*]... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[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*])CC[4*]', '[5*]N[5*]', ['1', '5']], ... |
O=C(N/N=C1\CC2CC=CC12)c1ccc(COc2ccccc2)cc1 | {
"ESOL (logS)": -7.823760600000002,
"LogP": 3.9474000000000027,
"Molecular Weight": 332.403,
"QED": 0.6656955736454244
} | C21H20N2O2 | ['[6*]C(=O)N/N=C1\\CC2CC=CC12', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)N/N=C1\\CC2CC=CC12', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCOC1=CC(=O)C(=O)c2ccccc21 | {
"ESOL (logS)": -6.746409000000002,
"LogP": 2.9997000000000016,
"Molecular Weight": 244.29,
"QED": 0.5904035625492344
} | C15H16O3 | ['[4*]CCCCC', '[3*]OC1=CC(=O)C(=O)c2ccccc21'] | [['[3*]OC1=CC(=O)C(=O)c2ccccc21', '[4*]CCCCC', ['3', '4']]] |
COc1cc(OC)c(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c(OC)c1 | {
"ESOL (logS)": -8.263223400000005,
"LogP": 4.023400000000003,
"Molecular Weight": 427.4970000000003,
"QED": 0.714205639025104
} | C24H29NO6 | ['[3*]OC', '[13*]C1Oc2cc3c(cc2C(c2c([16*])cc([16*])cc2[16*])C1C)OCO3', '[3*]OC', '[5*]N1CCCC1', '[3*]OC'] | [['[3*]OC', '[13*]C1Oc2cc3c(cc2C(c2c([16*])cc([16*])cc2[16*])C1C)OCO3', ['3', '16']], ['[3*]OC', '[13*]C1Oc2cc3c(cc2C(c2c([16*])cc([16*])cc2[16*])C1C)OCO3', ['3', '16']], ['[3*]OC', '[13*]C1Oc2cc3c(cc2C(c2c([16*])cc([16*])cc2[16*])C1C)OCO3', ['3', '16']], ['[5*]N1CCCC1', '[13*]C1Oc2cc3c(cc2C(c2c([16*])cc([16*])cc2[16*]... |
Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)[nH]c2c1C(=O)CCC2 | {
"ESOL (logS)": -4.752723000000001,
"LogP": 2.8656200000000007,
"Molecular Weight": 326.35200000000015,
"QED": 0.8890782272736151
} | C18H18N2O4 | ['[14*]c1[nH]c2c(c1C)C(=O)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CCC2', ['6', '14']]] |
CC(=O)c1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(C#N)cc2)sc2ccccc12 | {
"ESOL (logS)": -12.128497000000003,
"LogP": 5.9034800000000045,
"Molecular Weight": 480.53300000000013,
"QED": 0.29690017722203776
} | C22H19F3N2O3S2 | ['[6*]C(C)=O', '[14*]c1sc2ccccc2c1[16*]', '[5*]N([5*])[5*]', '[4*]CCCCC(F)(F)F', '[12*]S(=O)(=O)c1ccc(C#N)cc1'] | [['[4*]CCCCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1[16*]', ['5', '14']], ['[6*]C(C)=O', '[14*]c1sc2ccccc2c1[16*]', ['6', '16']]] |
Cc1cc(C)nc(-n2nc(-c3ccco3)cc2O)n1 | {
"ESOL (logS)": -3.8610292000000013,
"LogP": 2.2447400000000006,
"Molecular Weight": 256.26500000000004,
"QED": 0.7604669964376569
} | C13H12N4O2 | ['[14*]c1nc(C)cc(C)n1', '[9*]n1nc([14*])cc1O', '[14*]c1ccco1'] | [['[9*]n1nc([14*])cc1O', '[14*]c1nc(C)cc(C)n1', ['9', '14']], ['[9*]n1nc([14*])cc1O', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc2nc(C(=O)Nc3cccnc3)cn2c1 | {
"ESOL (logS)": -3.9968300000000005,
"LogP": 2.29002,
"Molecular Weight": 252.27700000000004,
"QED": 0.760857348171354
} | C14H12N4O | ['[14*]c1cn2cc(C)ccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cc(C)ccc2n1', ['6', '14']]] |
Cc1ccn2cc(CNC(=O)CCC3CCCO3)nc2n1 | {
"ESOL (logS)": -5.9480417999999995,
"LogP": 1.6131199999999997,
"Molecular Weight": 288.35099999999994,
"QED": 0.9073411127153806
} | C15H20N4O2 | ['[14*]c1cn2ccc(C)nc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cn2ccc(C)nc2n1', ['8', '14']]] |
CCOc1ncccc1CNC(=O)c1cc(F)c(F)cc1Cl | {
"ESOL (logS)": -7.407123000000002,
"LogP": 3.3419000000000016,
"Molecular Weight": 326.73,
"QED": 0.8573353322964528
} | C15H13ClF2N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1ccc(OCC(=O)NCc2cc(Cl)ccc2OC)cc1 | {
"ESOL (logS)": -8.694891400000001,
"LogP": 3.0524000000000013,
"Molecular Weight": 335.7870000000001,
"QED": 0.8445908745883278
} | C17H18ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['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']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]... |
CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(Cl)c1 | {
"ESOL (logS)": -8.815390600000004,
"LogP": 5.377000000000006,
"Molecular Weight": 509.01300000000015,
"QED": 0.35143732335782674
} | C29H25ClN6O | ['[5*]N1C[C@@H]2C[C@H]1CN2C', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1cccc(O)c1', '[16*]c1ccncc1'] | [['[5*]N1C[C@@H]2C[C@H]1CN2C', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1cccc(O)c1', ['16', '16']]] |
C=CCOC(C)C(=O)Nc1nc(C)c(SCC#N)s1 | {
"ESOL (logS)": -8.037895,
"LogP": 2.596800000000001,
"Molecular Weight": 297.405,
"QED": 0.6182229458133001
} | C12H15N3O2S2 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[11*]S[11*]', '[4*]CC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c([14*])s1', ['11', '14']]] |
CCC(C)Cn1c(CN2CCOCC2)nc2ccccc21 | {
"ESOL (logS)": -6.894121400000001,
"LogP": 2.914600000000002,
"Molecular Weight": 287.407,
"QED": 0.8468131699140298
} | C17H25N3O | ['[8*]CC(C)CC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC(C)CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1cc(F)cc(C(=O)Nc2cnccc2CO)c1 | {
"ESOL (logS)": -4.7761052,
"LogP": 2.27372,
"Molecular Weight": 260.268,
"QED": 0.8895094491978928
} | C14H13FN2O2 | ['[16*]c1cc(C)cc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(F)c1', ['6', '16']], ['[8*]CO', '[16*]c1ccncc1[16*]', ['8', '16']]] |
Cc1nc(C)n(C2CCCN(C(=O)c3cnc(C)s3)C2)n1 | {
"ESOL (logS)": -4.1639342,
"LogP": 2.1371599999999997,
"Molecular Weight": 305.40700000000004,
"QED": 0.8524572272005669
} | C14H19N5OS | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)s1', ['6', '14']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CNC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O | {
"ESOL (logS)": -12.947484200000005,
"LogP": 3.312800000000006,
"Molecular Weight": 732.971,
"QED": 0.27425635560553296
} | C40H60N8O5 | ['[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@@H]2[C@@]1(C)[C@H](C)CC3', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@@H]2[C@@]1(C)[C@H](C)CC3', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[5*]N1CCC([... |
O=C(NC(C(=O)Nc1ccccc1)c1ccccc1)c1cccs1 | {
"ESOL (logS)": -7.726256200000002,
"LogP": 3.8579000000000025,
"Molecular Weight": 336.41600000000005,
"QED": 0.7431951286738014
} | C19H16N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3sccc32)cc1 | {
"ESOL (logS)": -8.404177600000002,
"LogP": 3.8800000000000017,
"Molecular Weight": 475.44800000000015,
"QED": 0.475104309830568
} | C22H16F3N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c2sccc2n([9*])c1=O', '[16*]c1cccc([16*])... |
CCCCn1c(N)c(N(C)C(=O)Cc2c(C)noc2C)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.3116454,
"LogP": 0.7292399999999997,
"Molecular Weight": 349.3910000000001,
"QED": 0.7911926238257423
} | C16H23N5O4 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCC(C)Sc1nc(O)cc(Cc2ccccc2F)n1 | {
"ESOL (logS)": -7.418450800000001,
"LogP": 3.8027000000000024,
"Molecular Weight": 292.379,
"QED": 0.6722731520850026
} | C15H17FN2OS | ['[4*]C(C)CC', '[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C(C)CC', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', ['11', '14']]] |
CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2c(C)cccc2C)o1 | {
"ESOL (logS)": -11.716868000000003,
"LogP": 4.736140000000004,
"Molecular Weight": 466.62900000000025,
"QED": 0.5106816470902681
} | C21H30N4O4S2 | ['[11*]SC', '[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[11*]SC', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', ... |
CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCO)C1CCCCC1 | {
"ESOL (logS)": -8.757233400000004,
"LogP": 3.747100000000003,
"Molecular Weight": 426.5420000000003,
"QED": 0.6284655523144235
} | C22H26N4O3S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[8*]CCO', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['... |
COC(=O)CC(NC(=O)c1ccccc1OC)c1cccs1 | {
"ESOL (logS)": -7.6224354000000005,
"LogP": 2.7909000000000015,
"Molecular Weight": 319.382,
"QED": 0.8316320142627166
} | C16H17NO4S | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC', '[14*]c1cccs1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(F)cc1C(=O)COC(=O)c1cnn(C)c1 | {
"ESOL (logS)": -5.9687742,
"LogP": 1.6075,
"Molecular Weight": 292.26599999999996,
"QED": 0.6182227629912719
} | C14H13FN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl | {
"ESOL (logS)": -6.0132176,
"LogP": 3.4556000000000013,
"Molecular Weight": 339.70799999999997,
"QED": 0.733034891708269
} | C14H9ClF3N5 | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1Cl', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1Cl', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1Cl', ['14', '16']]] |
Cl.O=C(c1ccccc1)N1CCNCC1COc1cccnc1 | {
"ESOL (logS)": -5.7974098,
"LogP": 1.9963999999999997,
"Molecular Weight": 333.81899999999996,
"QED": 0.9294821351459716
} | C17H20ClN3O2 | ['Cl', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCNCC1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCNCC1[13*]', ['8', '13']]] |
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