smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12 | {
"ESOL (logS)": -7.371591600000002,
"LogP": 5.333220000000003,
"Molecular Weight": 357.3650000000001,
"QED": 0.2148274573014654
} | C22H15NO4 | ['[7*]=Cc1cc(=O)oc2c1ccc1c(C)cccc12', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[7*]=Cc1cc(=O)oc2c1ccc1c(C)cccc12', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CCc1ccc(N2CCC(C(=O)N3CCCCC3)C2=O)cc1 | {
"ESOL (logS)": -5.437564399999999,
"LogP": 2.6144000000000007,
"Molecular Weight": 300.402,
"QED": 0.8051700847050969
} | C18H24N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[10*]N1CCC([15*])C1=O', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(NCCCOc1cccc2cccnc12)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -8.116918000000002,
"LogP": 3.3100000000000014,
"Molecular Weight": 346.39000000000004,
"QED": 0.5250150567538138
} | C20H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CCC(C1=C(O)OC(CC(C)C)(CC(C)C)CC1=O)c1ccccc1 | {
"ESOL (logS)": -10.527095000000003,
"LogP": 5.770200000000005,
"Molecular Weight": 344.495,
"QED": 0.6827248356829314
} | C22H32O3 | ['[8*]C(CC)C1=C(O)OC([13*])([13*])CC1=O', '[8*]CC(C)C', '[8*]CC(C)C', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[8*]C(CC)C1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]CC(C)C', '[8*]C(CC)C1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(CC)C1=C(O)OC([13*])([13*])CC1=O', '[16*]c1ccccc1', ['8', '16']]] |
N#CCCOP(=O)(O)OP(=O)(O)O | {
"ESOL (logS)": -4.5240488,
"LogP": 0.12637999999999983,
"Molecular Weight": 231.037,
"QED": 0.4477983196652275
} | C3H7NO7P2 | ['[4*]CCC#N', '[3*]OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)O', '[4*]CCC#N', ['3', '4']]] |
O=C(Nc1ccc(S(=O)(=O)NCC2CCOC2)cc1)N1Cc2ccncc2C1 | {
"ESOL (logS)": -6.7981342,
"LogP": 1.9440999999999997,
"Molecular Weight": 402.4760000000001,
"QED": 0.7961121950851928
} | C19H22N4O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CC(=O)Nc1cccc(OCCNC(=O)Nc2c(C)noc2C)c1 | {
"ESOL (logS)": -7.3563462,
"LogP": 2.4503399999999997,
"Molecular Weight": 332.36000000000007,
"QED": 0.7046821602165491
} | C16H20N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)noc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5... |
Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1 | {
"ESOL (logS)": -8.088805,
"LogP": 3.540420000000002,
"Molecular Weight": 318.442,
"QED": 0.7626780895793628
} | C17H22N2O2S | ['[16*]c1ccc(C)cc1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])CCO', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])CCO', '[14*]c1cccs1', ['8', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
N#Cc1cccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)c1 | {
"ESOL (logS)": -10.216105800000001,
"LogP": 5.810880000000004,
"Molecular Weight": 430.8470000000001,
"QED": 0.41422630735536803
} | C24H15ClN2O4 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])c1[16*]', '[6*]C(=O)O', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1noc([14*])c1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccc(Cl)cc1', ['... |
CC1CN(C(=O)c2scnc2C2CC2)c2ccc(F)cc2O1 | {
"ESOL (logS)": -5.289911600000002,
"LogP": 3.5873000000000026,
"Molecular Weight": 318.37300000000005,
"QED": 0.8496532321682265
} | C16H15FN2O2S | ['[5*]N1CC(C)Oc2cc(F)ccc21', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)Oc2cc(F)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCC(=O)Nc1ccc(NC(=O)c2c(C)oc(C)c2C)cc1 | {
"ESOL (logS)": -6.729785400000002,
"LogP": 3.8056600000000023,
"Molecular Weight": 300.358,
"QED": 0.901655633183971
} | C17H20N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)oc(C)c1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)oc(C)c1C', ['6', '16']]] |
CCOC(=O)C(C)NC(=O)c1sc(NC(=O)C2CC2)cc1C | {
"ESOL (logS)": -7.143737,
"LogP": 2.08642,
"Molecular Weight": 324.4020000000001,
"QED": 0.7847816905801984
} | C15H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ... |
O=C1C2CCC(CN(Cc3cc(F)cc(F)c3)C2)N1CC1CC1 | {
"ESOL (logS)": -6.416862600000002,
"LogP": 2.797600000000001,
"Molecular Weight": 320.3830000000001,
"QED": 0.8515872060345432
} | C18H22F2N2O | ['[5*]N1CC2CCC(C1)N([10*])C2=O', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', '[8*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['4', '5']], ['[8*]C[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCc1nc(C)sc1CN1CCC2(CC1)CN(C)C(=O)O2 | {
"ESOL (logS)": -5.1797246,
"LogP": 2.4305200000000005,
"Molecular Weight": 309.435,
"QED": 0.8601107289795682
} | C15H23N3O2S | ['[8*]CC', '[14*]c1nc(C)sc1[14*]', '[4*]C[8*]', '[5*]N1CCC2(CC1)CN(C)C(=O)O2'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CN(C)C(=O)O2', ['4', '5']], ['[8*]CC', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc(C)sc1[14*]', ['8', '14']]] |
CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21 | {
"ESOL (logS)": -8.872929200000002,
"LogP": 5.121400000000004,
"Molecular Weight": 565.5559999999999,
"QED": 0.3515380728198366
} | C28H26F3N7O3 | ['[15*][C@@H]1CC[C@@H]2N(C1)C(=O)OC2(C)C', '[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@@H]2N(C1)C(=O)OC2(C)C', ['14', '15']], ['[14*]c1nc([14*])n2cc... |
CN(Cc1nnc2n1CCC2)C(=O)C1(C)CC1(Cl)Cl | {
"ESOL (logS)": -4.7887546,
"LogP": 1.7665999999999997,
"Molecular Weight": 303.193,
"QED": 0.7996813466057969
} | C12H16Cl2N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
Cc1cnc(N2CCNCC2)c2ncc(C)n12.Cl | {
"ESOL (logS)": -2.5859869999999994,
"LogP": 1.1775399999999994,
"Molecular Weight": 267.76399999999995,
"QED": 0.8428316932752573
} | C12H18ClN5 | ['[14*]c1ncc(C)n2c(C)cnc12', '[5*]N1CCNCC1', 'Cl'] | [['[5*]N1CCNCC1', '[14*]c1ncc(C)n2c(C)cnc12', ['5', '14']]] |
C#CCNC(=O)c1ccc(=O)n(Cc2noc(-c3ccccc3C)n2)c1 | {
"ESOL (logS)": -6.257197,
"LogP": 1.6180199999999998,
"Molecular Weight": 348.362,
"QED": 0.7077741332600112
} | C19H16N4O3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
CCCCSc1n[nH]c(C2CCC(=O)N2Cc2ccccc2)n1 | {
"ESOL (logS)": -8.982011400000001,
"LogP": 3.5606000000000027,
"Molecular Weight": 330.457,
"QED": 0.6226776749868548
} | C17H22N4OS | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[10*]N1C(=O)CCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[10*]N1C(=O)CCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[10*]N1C(=O)CCC1[13*]', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
CCOc1cc2[nH]c(=S)n(CCCN(CC)CC)c(=O)c2cc1OCC | {
"ESOL (logS)": -11.391746900000003,
"LogP": 3.588390000000002,
"Molecular Weight": 379.5260000000001,
"QED": 0.6394606262761948
} | C19H29N3O3S | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', '[4*]CCC[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC... |
O=C(NC1CCCCC1)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1 | {
"ESOL (logS)": -11.044791200000004,
"LogP": 6.934800000000006,
"Molecular Weight": 569.6560000000001,
"QED": 0.27277806851976827
} | C33H33F2N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1nc2cc... |
C[NH+]1CCC(CC[NH2+]C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 | {
"ESOL (logS)": -5.009050000000002,
"LogP": 0.07680000000000242,
"Molecular Weight": 250.42999999999998,
"QED": 0.5092500801419474
} | C16H30N2+2 | ['[15*]C1CC[NH+](C)CC1', '[4*]CC[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*][C@@H]1C[C@@H]2C=C[C@H]1C2'] | [['[4*]CC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[8*]', '[15*]C1CC[NH+](C)CC1', ['8', '15']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H]2C=C[C@H]1C2', ['8', '15']]] |
O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1 | {
"ESOL (logS)": -9.030888400000002,
"LogP": 3.1319,
"Molecular Weight": 392.5470000000002,
"QED": 0.7110229242495163
} | C24H32N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[13*][C@@H]1CCc2ccccc2N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1CCc2ccccc2N1', ['6', '13']]] |
Cc1cc(NC(=O)CCC(C)(C)C)ccc1-n1cnnn1 | {
"ESOL (logS)": -5.909053000000001,
"LogP": 2.735520000000001,
"Molecular Weight": 287.367,
"QED": 0.9380626595822176
} | C15H21N5O | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C', '[9*]n1cnnn1'] | [['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
O=C(Cc1ccc(F)cc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -8.398636400000003,
"LogP": 4.026600000000003,
"Molecular Weight": 406.43200000000013,
"QED": 0.6957121520765931
} | C24H20F2N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3O)=NN12 | {
"ESOL (logS)": -4.548785600000003,
"LogP": 2.7030000000000016,
"Molecular Weight": 429.3380000000002,
"QED": 0.7333304220748809
} | C21H23BrN3O2+ | ['C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3O)=NN12'] | [] |
CCN(CC)C(=O)c1ccc(Nc2ncnc3ccccc23)cc1 | {
"ESOL (logS)": -7.625357200000002,
"LogP": 3.855400000000002,
"Molecular Weight": 320.3960000000001,
"QED": 0.7754220436499543
} | C19H20N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCn1cc(C2CCN(C(=O)CCC(=O)NC3CCCC3)CC2)cn1 | {
"ESOL (logS)": -7.640385,
"LogP": 2.4479999999999995,
"Molecular Weight": 346.4750000000002,
"QED": 0.8601995288473702
} | C19H30N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])cn1', ['15', '16']]] |
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cnn(C)c1 | {
"ESOL (logS)": -6.715812000000001,
"LogP": 2.4148200000000006,
"Molecular Weight": 341.36699999999996,
"QED": 0.7203253376566366
} | C18H19N3O4 | ['[3*]OC', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', ['8', '16']]] |
O=c1cc(Cn2cc(CCCO)nn2)c2ccc(O)cc2o1 | {
"ESOL (logS)": -5.4839514,
"LogP": 1.0633,
"Molecular Weight": 301.302,
"QED": 0.6833633195949029
} | C15H15N3O4 | ['[16*]c1cc(=O)oc2cc(O)ccc12', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCO'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCO', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc(=O)oc2cc(O)ccc12', ['8', '16']]] |
CCC(CC)N(C)C(=O)Nc1ccc(CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.8464644,
"LogP": 2.9696000000000016,
"Molecular Weight": 305.422,
"QED": 0.878204632150866
} | C17H27N3O2 | ['[4*]C(CC)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCNS(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1 | {
"ESOL (logS)": -9.213493600000001,
"LogP": 3.2043000000000017,
"Molecular Weight": 435.93300000000016,
"QED": 0.4580241759714092
} | C20H22ClN3O4S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)N/N=C1\\CCc2c(Cl)ccc(O)c21'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(=O)N/N=C1\\CCc2c(Cl)ccc(O)c21', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCc1c(C)sc2nc(CC(=O)OCCOC)[nH]c(=O)c12 | {
"ESOL (logS)": -6.7424626,
"LogP": 1.5875199999999998,
"Molecular Weight": 310.37499999999994,
"QED": 0.6470391743509613
} | C14H18N2O4S | ['[8*]CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', ['8', '14']], ['[8*]CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', ['8', '16']]] |
O=C(NC1CC2CCC1C2)C1(c2ccccc2)CCC1 | {
"ESOL (logS)": -5.748458600000001,
"LogP": 3.413100000000002,
"Molecular Weight": 269.38800000000003,
"QED": 0.8948193540472746
} | C18H23NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC2CCC1C2', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2CCC1C2', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
COC(=O)CC=CC(C)C(C=NOCCC1C=CC(OC(C)=O)C(COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -15.478213200000003,
"LogP": 2.608220000000001,
"Molecular Weight": 594.6830000000002,
"QED": 0.07996907901053632
} | C28H38N2O10S | ['[3*]OC', '[1*]C(=O)CC=[7*]', '[3*]ON=CC([4*])C(C)C=[7*]', '[4*]CC[8*]', '[13*]C1C=CC([15*])C([13*])O1', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CC=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]ON=CC([4*])C(C)C=[7*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1C=CC([15*])C([13*])O1', ['3', '15']], ['[3*]ON=CC([4*])C(C)C=[7*]', '[5*]N... |
O=C(NCC1CC1)c1ccc2c(=O)n3c(nc2c1)CCC3 | {
"ESOL (logS)": -4.4206272,
"LogP": 1.4825000000000002,
"Molecular Weight": 283.3310000000001,
"QED": 0.9277409604282407
} | C16H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccc2c(=O)n3c(nc2c1)CCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCC3', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](O)C3)cc2)cc1 | {
"ESOL (logS)": -4.4986652000000005,
"LogP": 2.3018,
"Molecular Weight": 321.37600000000003,
"QED": 0.8636726100577546
} | C20H19NO3 | ['[3*]OC', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[1*]C([6*])=O', '[5*]N1CC[C@@H](O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H](O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['6', '16']]] |
Cc1ccnc(NC(=O)Nc2ccc(F)c(Cl)c2)c1 | {
"ESOL (logS)": -5.2008600000000005,
"LogP": 3.8265200000000013,
"Molecular Weight": 279.702,
"QED": 0.877726585247472
} | C13H11ClFN3O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
CCCCC(c1ccncc1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O.CS(=O)(=O)O | {
"ESOL (logS)": -8.020829600000003,
"LogP": 3.2756000000000007,
"Molecular Weight": 506.96800000000025,
"QED": 0.274848997306615
} | C22H23ClN4O6S | ['[8*]C([8*])CCCC', '[16*]c1ccncc1', '[9*]n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O', 'CS(=O)(=O)O'] | [['[8*]C([8*])CCCC', '[9*]n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O', ['8', '9']], ['[8*]C([8*])CCCC', '[16*]c1ccncc1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1 | {
"ESOL (logS)": -5.4692014,
"LogP": 1.7454,
"Molecular Weight": 306.38700000000006,
"QED": 0.8321442710418683
} | C15H18N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']]] |
CCCCCCCCCCCC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C | {
"ESOL (logS)": -16.157034600000006,
"LogP": 8.425200000000007,
"Molecular Weight": 494.70300000000026,
"QED": 0.1290016781458185
} | C33H40N3O+ | ['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C'] | [['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C', ['5', '16']]] |
CC(=O)c1ccc(NC(=O)NC2CCCC2C(N)=O)cc1C | {
"ESOL (logS)": -5.52791,
"LogP": 1.9731199999999998,
"Molecular Weight": 303.362,
"QED": 0.7410688707384514
} | C16H21N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1[15*]', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[6*]C(N)=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
Cc1cc(=O)n(CCCOc2cccc(Cl)c2)c(N2CCNCC2)n1 | {
"ESOL (logS)": -7.380544800000001,
"LogP": 2.08382,
"Molecular Weight": 362.8610000000002,
"QED": 0.7972208551404764
} | C18H23ClN4O2 | ['[9*]n1c([14*])nc(C)cc1=O', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCNCC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[5*]N1CCNCC1', '[9*]n1c([14*])nc(C)cc1=O', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc(C)cc1=O', ['8', '9']]] |
Cc1[nH]c2ccccc2c1C1=CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1 | {
"ESOL (logS)": -10.497674200000006,
"LogP": 5.962120000000006,
"Molecular Weight": 439.60300000000024,
"QED": 0.4655154694362232
} | C29H33N3O | ['[5*]N1CC=C(c2c(C)[nH]c3ccccc23)CC1', '[4*]CCCC[8*]', '[15*]C12CCCc3cccc(c31)NC2=O'] | [['[4*]CCCC[8*]', '[5*]N1CC=C(c2c(C)[nH]c3ccccc23)CC1', ['4', '5']], ['[4*]CCCC[8*]', '[15*]C12CCCc3cccc(c31)NC2=O', ['8', '15']]] |
CNc1nc(-c2ccc(N(C)C)cc2)c(C(C)=O)s1 | {
"ESOL (logS)": -6.077189400000001,
"LogP": 3.120400000000002,
"Molecular Weight": 275.37699999999995,
"QED": 0.8708075490792053
} | C14H17N3OS | ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', '[5*]N(C)C', '[6*]C(C)=O'] | [['[5*]NC', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4COC4)n2CCO3)no1 | {
"ESOL (logS)": -6.408453400000002,
"LogP": 0.9732199999999995,
"Molecular Weight": 491.50400000000036,
"QED": 0.44622453912594495
} | C25H25N5O6 | ['[14*]c1cc(C)on1', '[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])c([14*])n1CCO2', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])c([14*])n1CCO2', ['6', '14']], ['[1*]C([6*])=O', '[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])c([14*])n1CCO2', ['6', '14']], ['[8*][C@](C)(O)C#Cc1ccc2c(c1)-c1nc([14*])c([14*])n1CCO2',... |
O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1 | {
"ESOL (logS)": -18.235962600000004,
"LogP": 7.1679000000000075,
"Molecular Weight": 642.288,
"QED": 0.1361239678330038
} | C38H48ClN5O2 | ['[9*]n1nc([14*])c2cnccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[4*]CCCC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc([14*])c2cnccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]',... |
Cn1cnnc1CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O | {
"ESOL (logS)": -4.9490918,
"LogP": 1.1003999999999998,
"Molecular Weight": 309.32900000000006,
"QED": 0.7545611970347716
} | C16H15N5O2 | ['[14*]c1nncn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nncn1C', ['8', '14']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)O | {
"ESOL (logS)": -38.27089900000001,
"LogP": -4.1688999999999945,
"Molecular Weight": 1557.6300000000003,
"QED": 0.029448133716842406
} | C69H100N14O27 | ['[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]... |
CC(=O)N1CCc2cc(C(=O)Nc3cccc(C)c3C)ccc21 | {
"ESOL (logS)": -5.216748400000002,
"LogP": 3.4647400000000026,
"Molecular Weight": 308.38100000000003,
"QED": 0.9233157762850831
} | C19H20N2O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@H](CO)C1 | {
"ESOL (logS)": -4.1585884,
"LogP": 1.2813999999999997,
"Molecular Weight": 325.37200000000007,
"QED": 0.5774770473099404
} | C17H19N5O2 | ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc(O)cc1', '[13*][C@@H]1C[C@@H]([15*])CN1', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1C[C@@H]([15*])CN1', ['8', '13']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[13*][C@@H]1C[C@@H]([15*])CN1', ['9', '15']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc(O)cc1', ['16', '16']]] |
COc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1OC | {
"ESOL (logS)": -8.239176,
"LogP": 3.612580000000002,
"Molecular Weight": 335.3630000000001,
"QED": 0.688073977727217
} | C19H17N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]... |
CN(C(=O)CNC(=O)Cc1ccccc1)C1(C#N)CCC1 | {
"ESOL (logS)": -5.832638800000001,
"LogP": 1.2499799999999994,
"Molecular Weight": 285.3470000000001,
"QED": 0.884552376183773
} | C16H19N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[15*]C1(C#N)CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1 | {
"ESOL (logS)": -8.211141600000001,
"LogP": 6.563900000000005,
"Molecular Weight": 346.433,
"QED": 0.39338470989641006
} | C25H18N2 | ['[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CC2 | {
"ESOL (logS)": -5.592543800000001,
"LogP": 2.5705800000000005,
"Molecular Weight": 372.4320000000002,
"QED": 0.7632444477429039
} | C21H20N6O | ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', '[5*]N1C[C@H]([15*])C2(CC2)C1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C2(CC2)C1', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[5*]N1C[C@H]([15*])C2(CC2)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCN(CC(O)c1cccc(OC)c1)c1cccc(F)c1 | {
"ESOL (logS)": -7.948316000000001,
"LogP": 3.3942000000000023,
"Molecular Weight": 289.34999999999997,
"QED": 0.8844571234569636
} | C17H20FNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC([8*])O', '[16*]c1cccc([16*])c1', '[3*]OC', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1ccc(-n2ncc(Cn3ccnc3-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -5.900197200000001,
"LogP": 2.5741000000000005,
"Molecular Weight": 302.341,
"QED": 0.5810887936919148
} | C17H14N6 | ['[16*]c1ccccc1', '[9*]n1ncc([14*])n1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ccccn1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc([14*])n1', ['8', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCc3ccc(F)cc3)c2)cc1 | {
"ESOL (logS)": -11.204928400000004,
"LogP": 4.686200000000004,
"Molecular Weight": 476.55200000000013,
"QED": 0.44072911074169485
} | C27H29FN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']... |
COc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -6.440487600000001,
"LogP": 2.454300000000001,
"Molecular Weight": 282.303,
"QED": 0.777815371558895
} | C15H14N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(C)cc2)c1 | {
"ESOL (logS)": -7.523120399999999,
"LogP": 2.4266199999999998,
"Molecular Weight": 340.379,
"QED": 0.7911331927838915
} | C19H20N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[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'... |
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C | {
"ESOL (logS)": -30.642877799999994,
"LogP": 11.443499999999991,
"Molecular Weight": 636.0440000000002,
"QED": 0.09439908648049465
} | C37H69N3O3S | ['[4*]CCCCCCCCCCCC', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]CCCCCCCCCCCC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]NS(=O)(=O)N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*]... |
CC(C)(Cc1ccccc1)Cc1cc(O)ccc1O | {
"ESOL (logS)": -6.588135000000001,
"LogP": 3.9092000000000033,
"Molecular Weight": 256.34499999999997,
"QED": 0.8141837891266378
} | C17H20O2 | ['[8*]CC(C)(C)C[8*]', '[16*]c1ccccc1', '[16*]c1cc(O)ccc1O'] | [['[8*]CC(C)(C)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(C)(C)C[8*]', '[16*]c1cc(O)ccc1O', ['8', '16']]] |
CN1CCN(c2cc(-n3ccnc3)nc(N)n2)CC1 | {
"ESOL (logS)": -2.3974344,
"LogP": -0.003699999999999537,
"Molecular Weight": 259.317,
"QED": 0.8176295130342156
} | C12H17N7 | ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc(N)n1', '[9*]n1ccnc1'] | [['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[9*]n1ccnc1', '[14*]c1cc([14*])nc(N)n1', ['9', '14']]] |
CN(c1ncnc2ccccc12)C1CCCCC1 | {
"ESOL (logS)": -4.759476600000001,
"LogP": 3.3987000000000025,
"Molecular Weight": 241.33799999999994,
"QED": 0.8065826994429395
} | C15H19N3 | ['[5*]N([5*])C', '[14*]c1ncnc2ccccc12', '[15*]C1CCCCC1'] | [['[5*]N([5*])C', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
CC[C@H]1CN(C(=O)Nc2ccc3c(c2)COC3)CC[C@H]1c1ccccc1 | {
"ESOL (logS)": -7.036436400000003,
"LogP": 4.764400000000004,
"Molecular Weight": 350.46200000000005,
"QED": 0.8666270960198321
} | C22H26N2O2 | ['[8*]CC', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[8*]CC', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
CCOc1ccc(F)c(C(=O)NCC(c2cccnc2)C(C)C)c1F | {
"ESOL (logS)": -9.390739600000003,
"LogP": 3.9281000000000033,
"Molecular Weight": 348.3930000000001,
"QED": 0.824805060159978
} | C19H22F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])C(C)C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]CC([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]CC([8*])C(C)C', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccc2[nH]cc(CCNC(=O)COc3cc(C)on3)c2c1 | {
"ESOL (logS)": -7.9926978,
"LogP": 2.2106199999999996,
"Molecular Weight": 329.35600000000005,
"QED": 0.6935401784624
} | C17H19N3O4 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)on1', ['3', '14']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
Cc1ccc(N2CCO[C@H]3CN(Cc4ccc(F)cc4)C[C@H]32)nn1 | {
"ESOL (logS)": -5.0346678,
"LogP": 2.01372,
"Molecular Weight": 328.3910000000001,
"QED": 0.8621205503845014
} | C18H21FN4O | ['[14*]c1ccc(C)nn1', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['4', '5']], ['[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(=O)n(C)cc1NC(=O)CCC(C)(C)C | {
"ESOL (logS)": -4.896988,
"LogP": 2.458520000000001,
"Molecular Weight": 250.34199999999996,
"QED": 0.8955227939575191
} | C14H22N2O2 | ['[16*]c1cn(C)c(=O)cc1C', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C'] | [['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn(C)c(=O)cc1C', ['5', '16']]] |
COc1ccc(-c2noc(CNC(=O)COc3cccc(C)c3C)n2)cc1 | {
"ESOL (logS)": -8.761972200000002,
"LogP": 3.057240000000002,
"Molecular Weight": 367.4050000000001,
"QED": 0.6906300858980036
} | C20H21N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C)c1C'] | [['[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*]c1cccc(C)c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*... |
CCn1c(P(C)(=O)[O-])nc2ccccc21.[Na+] | {
"ESOL (logS)": -1.2931594000000015,
"LogP": -2.046299999999998,
"Molecular Weight": 246.18200000000002,
"QED": 0.4526662413255154
} | C10H12N2NaO2P | ['[8*]CC', '[9*]n1c(P(C)(=O)[O-])nc2ccccc21', '[Na+]'] | [['[8*]CC', '[9*]n1c(P(C)(=O)[O-])nc2ccccc21', ['8', '9']]] |
CC(C(=O)Nc1cc(CC2CCCCC2)n[nH]1)n1ccnc1 | {
"ESOL (logS)": -6.8577238000000005,
"LogP": 2.928700000000001,
"Molecular Weight": 301.39399999999995,
"QED": 0.8912215968250662
} | C16H23N5O | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C[8*]', '[15*]C1CCCCC1', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1cccc(C(C)(O)c2nc(-c3ccoc3)cs2)c1 | {
"ESOL (logS)": -6.583000400000001,
"LogP": 3.667500000000002,
"Molecular Weight": 301.367,
"QED": 0.7986048074120932
} | C16H15NO3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', '[16*]c1ccoc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C([8*])(C)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
COc1cc(C(C)=O)ccc1OC(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -6.869028,
"LogP": 2.6977,
"Molecular Weight": 337.335,
"QED": 0.40429022469746967
} | C18H15N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9'... |
COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)coc2c1 | {
"ESOL (logS)": -8.1625634,
"LogP": 1.8132000000000001,
"Molecular Weight": 418.42700000000013,
"QED": 0.55811509110801
} | C19H18N2O7S | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
CC(C)(C)c1nc(CN2CCN(C(=O)C3CC=CCC3)CC2)cs1 | {
"ESOL (logS)": -6.118566600000001,
"LogP": 3.4411000000000023,
"Molecular Weight": 347.52800000000013,
"QED": 0.7860346755483708
} | C19H29N3OS | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1nc(C2CC2)nc2sc(C(=O)NCC3CC3)c(C)c12 | {
"ESOL (logS)": -6.433737200000002,
"LogP": 3.3253400000000024,
"Molecular Weight": 301.4150000000001,
"QED": 0.942153230079153
} | C16H19N3OS | ['[14*]c1nc(C)c2c(C)c([14*])sc2n1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c2c(C)c([14*])sc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nc(C)c2c(C)c([14*])sc2n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(NC(=O)N2CCc3ccccc32)cc1 | {
"ESOL (logS)": -4.858133200000001,
"LogP": 3.2898000000000014,
"Molecular Weight": 268.316,
"QED": 0.9076746703076747
} | C16H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(O)(CNC(=O)c1cccc(C#N)c1)c1cccs1 | {
"ESOL (logS)": -5.6014935999999995,
"LogP": 2.2572799999999997,
"Molecular Weight": 286.356,
"QED": 0.9051040618278152
} | C15H14N2O2S | ['[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]CC([8*])(C)O', '[14*]c1cccs1', ['8', '14']]] |
CN1CC=C(c2ccc(-c3c(COc4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)CC1 | {
"ESOL (logS)": -9.813163200000002,
"LogP": 4.474000000000003,
"Molecular Weight": 533.6360000000002,
"QED": 0.31629279228615814
} | C31H31N7O2 | ['[16*]c1ccc(C2=CCN(C)CC2)nc1', '[14*]c1nc2c([16*])ccnn2c1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc2ccccc2n1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2ccccc2n1', ['3', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['8', '14']], ['[14*]c1nc2c([16*])ccnn2c1[14*]', '[16*]c1ccc(C2=CCN(C)CC2)nc1', ['14', '16']]] |
Cc1ncsc1CCOC(=O)c1cccnc1 | {
"ESOL (logS)": -5.424496,
"LogP": 2.2460200000000006,
"Molecular Weight": 248.30700000000002,
"QED": 0.7786193853411785
} | C12H12N2O2S | ['[14*]c1scnc1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']]] |
Cc1cc(NC(=O)Cc2cn(C(C)C)c3ccccc23)nn1C | {
"ESOL (logS)": -6.565037800000002,
"LogP": 3.4453200000000024,
"Molecular Weight": 310.40100000000007,
"QED": 0.8022383839599391
} | C18H22N4O | ['[14*]c1cc(C)n(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[8*]C(C)C', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '16']]] |
CC(=O)Nc1cc(NCc2cnn(Cc3ccccc3)c2)ccc1C | {
"ESOL (logS)": -8.357924200000001,
"LogP": 3.8103200000000026,
"Molecular Weight": 334.42300000000006,
"QED": 0.7205097506340965
} | C20H22N4O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1'... |
CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C(F)(F)F)c1 | {
"ESOL (logS)": -9.745307200000004,
"LogP": 4.455700000000004,
"Molecular Weight": 524.5510000000003,
"QED": 0.397530586743335
} | C26H27F3N8O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnc2cc([14*])ncc21', '[5*]N1CCC([15*])CC1', '[14*]c1ncc([16*])cn1', '[8*]CC', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['... |
C#Cc1cccc(NC(=O)CCc2nc3ccccc3s2)c1 | {
"ESOL (logS)": -6.860425000000001,
"LogP": 3.848900000000003,
"Molecular Weight": 306.39,
"QED": 0.7439480672027545
} | C18H14N2OS | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCCCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -8.628231200000002,
"LogP": 4.381180000000002,
"Molecular Weight": 309.369,
"QED": 0.777499574141205
} | C18H19N3O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
CC1COCC(C)N1C(=O)COc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -4.7865400000000005,
"LogP": 0.8000999999999999,
"Molecular Weight": 292.33500000000004,
"QED": 0.8896362315586078
} | C15H20N2O4 | ['[5*]N1C(C)COCC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCc1ccco1 | {
"ESOL (logS)": -8.952227800000001,
"LogP": 2.3123400000000007,
"Molecular Weight": 354.42800000000017,
"QED": 0.5594341025765411
} | C16H22N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 | {
"ESOL (logS)": -8.376501000000001,
"LogP": 3.568900000000002,
"Molecular Weight": 449.37000000000023,
"QED": 0.7016242754871922
} | C20H21BrN2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCNC(=O)C1=C(c2ccc(C)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O | {
"ESOL (logS)": -15.442591400000005,
"LogP": 6.754020000000006,
"Molecular Weight": 570.5740000000002,
"QED": 0.1784156295358855
} | C29H32F6N2O3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])([13*])NC1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])([13*])NC1=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[1*]C(=O)C1=C(c2ccc(C)cc2)CC([13*])([13*])NC1=O', ['8', '13']], ['[1*]C(=O)C1=C(c2ccc... |
COc1ccc(F)cc1NC(=O)c1ccc(-n2ccnc2)nc1 | {
"ESOL (logS)": -6.0206838000000005,
"LogP": 2.6673,
"Molecular Weight": 312.30400000000003,
"QED": 0.8039215983971932
} | C16H13FN4O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
C=CCOc1ccccc1NC(=O)c1csc(C(C)=O)c1 | {
"ESOL (logS)": -8.1921894,
"LogP": 3.767800000000003,
"Molecular Weight": 301.367,
"QED": 0.6524947887012552
} | C16H15NO3S | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
Cc1cccc(C(=O)NCc2ccc(F)cc2)c1C | {
"ESOL (logS)": -5.648009800000001,
"LogP": 3.3725400000000016,
"Molecular Weight": 257.308,
"QED": 0.8970123690196269
} | C16H16FNO | ['[16*]c1cccc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)OCOC(=O)C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -11.153493800000003,
"LogP": 3.0551200000000005,
"Molecular Weight": 578.5110000000004,
"QED": 0.2014648341962295
} | C26H31N2O11P | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[4*]C[8*]', '[3*]OP1(=O)OCc2cc([16*])ccc2O1', '[1*]C(=O)CC[8*]', '[3*]OCO[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', ['1', '3']], ['[3*]OP1(=O)OCc2cc([16*])ccc2O1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[3*]OP1(=O)OCc2cc([16*])ccc2O1', ['8', '16']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[... |
Cn1c(CO)cnc1SCC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.1587038,
"LogP": 2.0265,
"Molecular Weight": 280.32399999999996,
"QED": 0.6723133154022191
} | C13H13FN2O2S | ['[14*]c1cnc([14*])n1C', '[8*]CO', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CO', '[14*]c1cnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1cnc([14*])n1C', ['11', '14']]] |
Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCc3ccccc3)cc2c1 | {
"ESOL (logS)": -9.820179200000002,
"LogP": 5.287420000000004,
"Molecular Weight": 409.5330000000001,
"QED": 0.4547481256851387
} | C27H27N3O | ['[16*]c1ccccc1C', '[16*]c1ccc2nc(N)c([16*])cc2c1', '[1*]C(=O)[C@H](C)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[8*]', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccccc1C', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['16', '16']]] |
CCOC(=O)c1cccc(NC(=O)c2ccccn2)c1 | {
"ESOL (logS)": -5.727463600000001,
"LogP": 2.510600000000001,
"Molecular Weight": 270.288,
"QED": 0.866648322858668
} | C15H14N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(Sc1nncn1C)C(=O)N1CCCCC1C | {
"ESOL (logS)": -4.462914199999999,
"LogP": 1.6967,
"Molecular Weight": 268.38599999999997,
"QED": 0.7829437057557236
} | C12H20N4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncn1C', '[5*]N1CCCCC1C'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
COc1cccc2c1N[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 | {
"ESOL (logS)": -6.731127600000002,
"LogP": 5.183400000000003,
"Molecular Weight": 399.2880000000002,
"QED": 0.6241181736046266
} | C20H19BrN2O2 | ['[3*]OC', '[13*][C@H]1Nc2c([16*])cccc2[C@H]2OCC[C@H]21', '[16*]c1c[nH]c2ccc(Br)cc12'] | [['[3*]OC', '[13*][C@H]1Nc2c([16*])cccc2[C@H]2OCC[C@H]21', ['3', '16']], ['[13*][C@H]1Nc2c([16*])cccc2[C@H]2OCC[C@H]21', '[16*]c1c[nH]c2ccc(Br)cc12', ['13', '16']]] |
NC1=CC(=O)c2ccc(-c3cccnc3)nc2C1=O | {
"ESOL (logS)": -2.601795,
"LogP": 1.3652000000000002,
"Molecular Weight": 251.245,
"QED": 0.8266541806937822
} | C14H9N3O2 | ['[14*]c1ccc2c(n1)C(=O)C(N)=CC2=O', '[16*]c1cccnc1'] | [['[14*]c1ccc2c(n1)C(=O)C(N)=CC2=O', '[16*]c1cccnc1', ['14', '16']]] |
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