smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1ccc(F)cc1)NCC(O)c1ccoc1 | {
"ESOL (logS)": -6.0987996,
"LogP": 1.9515,
"Molecular Weight": 278.283,
"QED": 0.7822489080182511
} | C14H15FN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccoc1'] | [['[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([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccoc1', ['8', '16']]] |
COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl | {
"ESOL (logS)": -8.844577600000004,
"LogP": 4.560400000000004,
"Molecular Weight": 487.9880000000003,
"QED": 0.5637178195883114
} | C24H30ClN5O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1ccn2cc([14*])nc2n1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccn2cc([14*])nc2n1', ['5', '14']], ['[5*... |
O=C(O)CCCC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -7.0251564,
"LogP": 2.5238000000000005,
"Molecular Weight": 218.25200000000004,
"QED": 0.7462708632951253
} | C13H14O3 | ['[7*]=CC(=O)CCCC(=O)O', '[7*]=Cc1ccccc1'] | [['[7*]=CC(=O)CCCC(=O)O', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCS(=O)(=O)c1cccc(NC2CCN(c3ccccc3)C2=O)c1 | {
"ESOL (logS)": -7.044991200000001,
"LogP": 2.6976000000000013,
"Molecular Weight": 344.43600000000004,
"QED": 0.9055440672462631
} | C18H20N2O3S | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1cccc(S(=O)(=O)CC)c1', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1 | {
"ESOL (logS)": -16.497208600000004,
"LogP": 6.297700000000006,
"Molecular Weight": 752.8480000000002,
"QED": 0.1468479899114798
} | C39H38F2N8O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CCS(C)(=O)=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCS(C)(=O)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[... |
CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1 | {
"ESOL (logS)": -32.4619728,
"LogP": 10.1915,
"Molecular Weight": 1269.5689999999997,
"QED": 0.018192846212497532
} | C67H76N14O8S2 | ['[11*]SC', '[14*]c1nc([14*])c2c(N)c([14*])sc2n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1c2ccc([16*])cc2[... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1c2ccc([16*])cc2[C@](C)(c2ccc([16*])cc2)CC1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C... |
COc1ccc(-c2nc3c4ccccc4ccn3c2C=O)cc1 | {
"ESOL (logS)": -6.175092600000001,
"LogP": 3.9756000000000027,
"Molecular Weight": 302.333,
"QED": 0.5377017839952899
} | C19H14N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c3ccccc3ccn2c1C=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc2c3ccccc3ccn2c1C=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1 | {
"ESOL (logS)": -9.1239424,
"LogP": 4.154200000000002,
"Molecular Weight": 444.3220000000002,
"QED": 0.5948512259207303
} | C21H19Cl2N5O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*]... |
CCC(C(=O)NCc1cccnc1)n1cc(C(C)=O)c2ccccc21 | {
"ESOL (logS)": -8.238555400000003,
"LogP": 3.506400000000003,
"Molecular Weight": 335.4070000000001,
"QED": 0.7012376887987956
} | C20H21N3O2 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[9*]n1cc([16*])c2ccccc21', '[6*]C(C)=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C1CCc2ccc(OCCCCNCCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cc2N1 | {
"ESOL (logS)": -13.656645200000003,
"LogP": 4.754300000000004,
"Molecular Weight": 517.6510000000002,
"QED": 0.28029818978974314
} | C29H31N3O4S | ['[16*]c1ccc2c(c1)NC(=O)CC2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', ['8', '16']]] |
Cc1cc(C)c2c(c1)OCC(O)C2N1CCOCC1 | {
"ESOL (logS)": -2.7836146,
"LogP": 1.4300399999999998,
"Molecular Weight": 263.337,
"QED": 0.8320635369430499
} | C15H21NO3 | ['Cc1cc(C)c2c(c1)OCC(O)C2N1CCOCC1'] | [] |
CC(=O)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1 | {
"ESOL (logS)": -5.0398102,
"LogP": 0.28549999999999975,
"Molecular Weight": 319.346,
"QED": 0.46131010915125154
} | C13H13N5O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncc(=O)n1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncc(=O)n1N', ['11', '14']]] |
Cc1ccsc1CNC(=O)CSc1nc(N)c(C#N)cc1C#N | {
"ESOL (logS)": -6.4522248,
"LogP": 2.18558,
"Molecular Weight": 343.43700000000007,
"QED": 0.8039795918647592
} | C15H13N5OS2 | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -8.917821200000002,
"LogP": 1.498299999999999,
"Molecular Weight": 463.53100000000035,
"QED": 0.4974447904604855
} | C23H33N3O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[... |
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@H]1c1cccc(Cl)c1F | {
"ESOL (logS)": -11.235246400000001,
"LogP": 5.768100000000003,
"Molecular Weight": 631.5070000000002,
"QED": 0.27543855134062667
} | C31H30Cl2F2N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1N[C@@H]([13*])[C@@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@H]1[15*]', '[8*]CC(C)(C)C', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1N[C@@H]([13*])[C@@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@H]1[15*]', ['6', '13']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']],... |
O=C(CCOCCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 | {
"ESOL (logS)": -16.458862200000006,
"LogP": 6.596100000000006,
"Molecular Weight": 533.1160000000003,
"QED": 0.16952327744476553
} | C31H37ClN4O2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc... |
CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(C)=O)c1 | {
"ESOL (logS)": -7.0000072000000015,
"LogP": 2.8926000000000016,
"Molecular Weight": 317.3660000000001,
"QED": 0.8598567917586112
} | C16H15NO4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(-c2csc(NC(=O)c3occc3C)n2)cc1OC | {
"ESOL (logS)": -7.721273000000003,
"LogP": 3.9810200000000027,
"Molecular Weight": 344.3920000000001,
"QED": 0.7576529753170159
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C', '[3*]OC'] | [['[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']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '... |
Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1 | {
"ESOL (logS)": -5.7194210000000005,
"LogP": 1.4391999999999998,
"Molecular Weight": 322.37500000000006,
"QED": 0.5396483410566603
} | C11H10N6O2S2 | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[14*]c1ccco1', ['14', '14']]] |
c1ccc2c(c1)CNC21CCCc2sccc21 | {
"ESOL (logS)": -3.3000818000000014,
"LogP": 3.4312000000000022,
"Molecular Weight": 241.35899999999995,
"QED": 0.7448407293753505
} | C15H15NS | ['c1ccc2c(c1)CNC21CCCc2sccc21'] | [] |
CC(C)c1ncc(Cl)c(C(=O)Nc2ccn(C)n2)n1 | {
"ESOL (logS)": -4.809028199999999,
"LogP": 2.2391999999999994,
"Molecular Weight": 279.731,
"QED": 0.9350616606889244
} | C12H14ClN5O | ['[8*]C(C)C', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1ncc(Cl)c([14*])n1', ['8', '14']]] |
CC[C@H](C)NC(=O)CC[NH2+]Cc1cc(Br)cs1 | {
"ESOL (logS)": -7.925355199999999,
"LogP": 1.8788000000000002,
"Molecular Weight": 320.27599999999995,
"QED": 0.7405184720603449
} | C12H20BrN2OS+ | ['[4*][C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
COC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC | {
"ESOL (logS)": -5.961218400000001,
"LogP": 2.729700000000001,
"Molecular Weight": 285.72700000000003,
"QED": 0.864055371929731
} | C13H16ClNO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['6', '16']]] |
CNc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1 | {
"ESOL (logS)": -10.420574400000003,
"LogP": 4.647100000000002,
"Molecular Weight": 526.5970000000002,
"QED": 0.232689741373431
} | C29H30N6O4 | ['[5*]NC', '[14*]c1ccc([16*])c([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C', '[6*]C(=O)O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(N)nccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1ccc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(N)nccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[1*]C([6*])=... |
O=c1[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12 | {
"ESOL (logS)": -10.923860000000005,
"LogP": 5.574700000000005,
"Molecular Weight": 449.6450000000002,
"QED": 0.22746667910351834
} | C25H27N3OS2 | ['[14*]c1nc2c(sc3ccccc32)c(=O)[nH]1', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c(sc3ccccc32)c(=O)[nH]1', ['11', '14']]] |
C=C(C)CSc1nnc(SCC(N)=O)s1 | {
"ESOL (logS)": -6.5623924,
"LogP": 1.7837,
"Molecular Weight": 261.397,
"QED": 0.6242479393373525
} | C8H11N3OS3 | ['[4*]CC(=C)C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(=C)C', '[11*]S[11*]', ['4', '11']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)/C(=C/c1cccs1)NC(=O)c1ccccc1 | {
"ESOL (logS)": -10.407286200000001,
"LogP": 3.386800000000001,
"Molecular Weight": 490.58100000000013,
"QED": 0.4730813411926937
} | C27H26N2O5S | ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[7*]=Cc1cccs1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*... |
COCCOCC1NCCc2c(Cl)cccc21 | {
"ESOL (logS)": -6.241193000000001,
"LogP": 2.1898,
"Molecular Weight": 255.74499999999998,
"QED": 0.8185720069001914
} | C13H18ClNO2 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC1NCCc2c(Cl)cccc21'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1NCCc2c(Cl)cccc21', ['3', '4']]] |
Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C(F)(F)F)cc12 | {
"ESOL (logS)": -11.327601600000005,
"LogP": 6.379940000000007,
"Molecular Weight": 573.5870000000003,
"QED": 0.23338898670124927
} | C30H31F4N3O4 | ['[16*]c1c(C)cc(F)cc1C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)O', '[14*]c1cc2c([16*])cn(C)c(=O)c2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1c(C)cc(F)cc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)(C)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cn(C)c(=O)c2[nH]1', ['6', '14']], ['[8*]C(C)(C)O', '[16*]c1ccc([16*])c([16*])... |
CC(=O)Nc1ccc(C(=O)Cc2nonc2N)cc1 | {
"ESOL (logS)": -4.5379966,
"LogP": 1.0356,
"Molecular Weight": 260.25299999999993,
"QED": 0.7941664963177849
} | C12H12N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[14*]c1nonc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1nonc1N', ['8', '14']]] |
COc1cccc(/C=N/c2ccc(O)cc2)c1O | {
"ESOL (logS)": -4.972134400000001,
"LogP": 2.8570000000000015,
"Molecular Weight": 243.262,
"QED": 0.8146539279663959
} | C14H13NO3 | ['[3*]OC', '[16*]c1cccc(/C=N/c2ccc(O)cc2)c1O'] | [['[3*]OC', '[16*]c1cccc(/C=N/c2ccc(O)cc2)c1O', ['3', '16']]] |
CC#Cc1ccc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1 | {
"ESOL (logS)": -6.844593600000001,
"LogP": 4.089800000000003,
"Molecular Weight": 409.358,
"QED": 0.6137539878180999
} | C20H16F5N3O | ['[16*]c1ccc(C#CC)nc1', '[16*]c1ccc(F)c([16*])c1', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[8*]CF', '[8*]C(F)(F)F'] | [['[8*]CF', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[8*]C(F)(F)F', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']], ['[16*]c1ccc(C#CC)nc1', '[16*]c1ccc(F)c([16*])c1', ['16', '16']]] |
O=C(c1cc2cccnn2n1)N1CCCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -3.853679,
"LogP": 1.3106,
"Molecular Weight": 339.3550000000001,
"QED": 0.7027938221987711
} | C17H17N5O3 | ['[1*]C([6*])=O', '[14*]c1cc2cccnn2n1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccnn2n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2ccccc21 | {
"ESOL (logS)": -6.6495254,
"LogP": 1.1350000000000002,
"Molecular Weight": 341.3670000000001,
"QED": 0.6812462063658236
} | C18H19N3O4 | ['[8*]CC', '[9*]n1c(=O)c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c(=O)c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c(=O)n([9*])c2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCC[C@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@H]1c1ccc(OC)cc1.Cl | {
"ESOL (logS)": -11.474496000000006,
"LogP": 5.786600000000007,
"Molecular Weight": 484.9900000000002,
"QED": 0.49861661368379917
} | C25H32ClF3N2O2 | ['[8*]CCC', '[4*]CCN1C(=O)[C@H]([15*])[C@H]([15*])Cc2cc([16*])ccc21', '[5*]N(C)C', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCN1C(=O)[C@H]([15*])[C@H]([15*])Cc2cc([16*])ccc21', '[5*]N(C)C', ['4', '5']], ['[8*]CCC', '[4*]CCN1C(=O)[C@H]([15*])[C@H]([15*])Cc2cc([16*])ccc21', ['8', '15']], ['[8*]C(F)(F)F', '[4*]CCN1C(=O)[C@H]([15*])[C@H]([15*])Cc2cc([16*])ccc21', ['8', '16']], ['[4*]CCN1C(... |
Cn1ncnc1CNC(=O)c1c[nH]nc1-c1ccccc1F | {
"ESOL (logS)": -5.0026504,
"LogP": 1.2742999999999998,
"Molecular Weight": 300.297,
"QED": 0.7592792288082904
} | C14H13FN6O | ['[14*]c1ncnn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1nsc(N2CCN(C(=O)Nc3cc(C#N)ccc3C)CC2)n1 | {
"ESOL (logS)": -4.480907200000001,
"LogP": 2.38072,
"Molecular Weight": 342.42800000000017,
"QED": 0.9055319335071559
} | C16H18N6OS | ['[14*]c1nc(C)ns1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)ns1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1C', ['5', '16']]] |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)n1sc2ccccc2c1=O | {
"ESOL (logS)": -5.594783000000001,
"LogP": 4.815400000000001,
"Molecular Weight": 372.75500000000005,
"QED": 0.6657423140915449
} | C15H8ClF3N2O2S | ['[1*]C(=O)n1sc2ccccc2c1=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)n1sc2ccccc2c1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.433390999999999,
"LogP": 1.0234,
"Molecular Weight": 321.395,
"QED": 0.8332736994065454
} | C12H16FNO4S2 | ['[5*]N([5*])C', '[15*]C1(C)CCS(=O)(=O)C1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[15*]C1(C)CCS(=O)(=O)C1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
CCOC(=O)C(=O)Nc1c(C)cccc1C(C)(C)C | {
"ESOL (logS)": -4.448985,
"LogP": 2.7941200000000013,
"Molecular Weight": 263.337,
"QED": 0.6590877912602432
} | C15H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
C[C@@H](CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O)[NH+](C)C1CC1 | {
"ESOL (logS)": -6.226026600000001,
"LogP": 0.32450000000000045,
"Molecular Weight": 355.4180000000002,
"QED": 0.6674700065087239
} | C19H23N4O3+ | ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(oc3ccccc32)c1=O', '[5*][NH+]([5*])C', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(oc3ccccc32)c1=O', ['8', '9']]] |
NCCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O | {
"ESOL (logS)": -9.718842000000002,
"LogP": 3.6015000000000024,
"Molecular Weight": 336.4350000000001,
"QED": 0.7225438928307377
} | C21H24N2O2 | ['[4*]CCCCCCCN', '[5*]NC1=CC(=O)c2cc3ccccc3cc2C1=O'] | [['[4*]CCCCCCCN', '[5*]NC1=CC(=O)c2cc3ccccc3cc2C1=O', ['4', '5']]] |
O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -18.032799600000004,
"LogP": 8.489500000000005,
"Molecular Weight": 594.5830000000004,
"QED": 0.15174127917651992
} | C33H37Cl2N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
O=c1onc(-c2ncccn2)n1CC=Cc1ccccc1 | {
"ESOL (logS)": -5.4060004,
"LogP": 2.0067,
"Molecular Weight": 280.28700000000003,
"QED": 0.7304787600378042
} | C15H12N4O2 | ['[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', '[7*]=CC[8*]', '[7*]=Cc1ccccc1'] | [['[7*]=CC[8*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', ['14', '14']]] |
CCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O | {
"ESOL (logS)": -6.594862,
"LogP": 1.1506,
"Molecular Weight": 320.32000000000005,
"QED": 0.7487792167791556
} | C16H17FN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)NC(=O)C(Sc1nnnn1-c1ccccc1)C(C)C | {
"ESOL (logS)": -8.3224892,
"LogP": 2.6937000000000006,
"Molecular Weight": 333.46100000000007,
"QED": 0.7887786299978552
} | C16H23N5OS | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1 | {
"ESOL (logS)": -6.539672400000001,
"LogP": 3.1323000000000008,
"Molecular Weight": 359.4070000000002,
"QED": 0.6442150056418028
} | C17H17N3O4S | ['[14*]c1sc2c(c1[16*])CC(C)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CC(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CC(C)CC2', ['6', '16']]] |
CC(=O)Nc1ccc2c(cnn2C(C)=O)c1 | {
"ESOL (logS)": -2.6393375999999997,
"LogP": 1.6547999999999998,
"Molecular Weight": 217.22799999999998,
"QED": 0.7895223484255198
} | C11H11N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2c(cnn2C(C)=O)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(cnn2C(C)=O)c1', ['5', '16']]] |
O=C(C1CC2OCCC2N(Cc2ccncc2)C1)N1CCCC1 | {
"ESOL (logS)": -4.8121274000000005,
"LogP": 1.6834,
"Molecular Weight": 315.41700000000014,
"QED": 0.8513199928353711
} | C18H25N3O2 | ['[1*]C([6*])=O', '[5*]N1CC([15*])CC2OCCC21', '[4*]C[8*]', '[16*]c1ccncc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])CC2OCCC21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CC2OCCC21', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCCCNC(=O)CC1CSc2nc(C)c(C)c(=O)n21 | {
"ESOL (logS)": -7.1906642,
"LogP": 2.2034399999999996,
"Molecular Weight": 309.43500000000006,
"QED": 0.6461763995017127
} | C15H23N3O2S | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21'] | [['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccnc3)cc2)n1 | {
"ESOL (logS)": -5.518477600000001,
"LogP": 3.1364400000000012,
"Molecular Weight": 292.34200000000004,
"QED": 0.8064547228202729
} | C17H16N4O | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', '[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', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1/C(=C/c2ccccc2)SC(=S)N1CCCCNc1ccnc2cc(Cl)ccc12 | {
"ESOL (logS)": -11.207395000000002,
"LogP": 5.981700000000004,
"Molecular Weight": 454.02000000000015,
"QED": 0.2705435977049599
} | C23H20ClN3OS2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1', '[4*]CCCC[8*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]CCCC[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
COCC(=O)NC(C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.8352303999999995,
"LogP": 1.2813999999999999,
"Molecular Weight": 251.28199999999995,
"QED": 0.8754986417551408
} | C13H17NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCCCNS(=O)(=O)c1ccc(Cl)cc1N | {
"ESOL (logS)": -6.0995024,
"LogP": 2.0006000000000004,
"Molecular Weight": 262.762,
"QED": 0.6297429395180076
} | C10H15ClN2O2S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1N'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1N', ['5', '12']]] |
C#CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(F)ccc21 | {
"ESOL (logS)": -7.597362200000002,
"LogP": 3.371500000000002,
"Molecular Weight": 354.40600000000006,
"QED": 0.6595382153725552
} | C19H15FN2O2S | ['[8*]CC#C', '[4*]CCC(=O)/N=c1\\sc2cc(F)ccc2n1[9*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC(=O)/N=c1\\sc2cc(F)ccc2n1[9*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC#C', '[4*]CCC(=O)/N=c1\\sc2cc(F)ccc2n1[9*]', ['8', '9']]] |
COc1ccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -4.231858600000001,
"LogP": -0.15619999999999923,
"Molecular Weight": 321.33300000000014,
"QED": 0.5933973092497734
} | C15H19N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C(=O)NNC(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C(=O)NNC(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
c1ccc2c(c1)-c1ncccc1C2(Cc1ccncc1)Cc1ccncc1 | {
"ESOL (logS)": -7.681314400000002,
"LogP": 4.6235000000000035,
"Molecular Weight": 349.43700000000007,
"QED": 0.5393640183057397
} | C24H19N3 | ['[8*]CC1(C[8*])c2ccccc2-c2ncccc21', '[16*]c1ccncc1', '[16*]c1ccncc1'] | [['[8*]CC1(C[8*])c2ccccc2-c2ncccc21', '[16*]c1ccncc1', ['8', '16']], ['[8*]CC1(C[8*])c2ccccc2-c2ncccc21', '[16*]c1ccncc1', ['8', '16']]] |
CCCN1CC2=C(C1=O)C(c1ccc(OC)cc1)NC(=O)N2 | {
"ESOL (logS)": -5.3182472,
"LogP": 1.5554,
"Molecular Weight": 301.346,
"QED": 0.8862881477615067
} | C16H19N3O3 | ['[8*]CCC', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCC(=O)Nc1cccc(NC(=O)c2cnns2)c1 | {
"ESOL (logS)": -5.398697199999999,
"LogP": 2.1388999999999996,
"Molecular Weight": 276.32099999999997,
"QED": 0.8956752417704118
} | C12H12N4O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']]] |
CCCn1c(O)nnc1SCC(=O)NC(=O)NC(C)(C)C | {
"ESOL (logS)": -5.5348368,
"LogP": 1.1100999999999996,
"Molecular Weight": 315.39900000000006,
"QED": 0.7022959942299395
} | C12H21N5O3S | ['[8*]CCC', '[9*]n1c([14*])nnc1O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1O', ['11', '... |
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -8.843268600000002,
"LogP": 4.0386000000000015,
"Molecular Weight": 378.8630000000001,
"QED": 0.5315680311098102
} | C21H19ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1cnnc1[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 | {
"ESOL (logS)": -5.697449600000001,
"LogP": 3.0958000000000014,
"Molecular Weight": 325.338,
"QED": 0.8698939261746658
} | C15H18F3N5 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[5*]N1CCC[C@H]([15*])C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cnnc1[14*]', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)cc1Cl | {
"ESOL (logS)": -10.049664800000002,
"LogP": 4.921700000000003,
"Molecular Weight": 504.99900000000025,
"QED": 0.5160907141612079
} | C26H21ClN4O3S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[8*]C[8*]', '[11*]SC1=Nc2ccccc2C2=NC([13*])C(=O)N12', ['8', '13']], ['[8*]C[8*]', '[16*]... |
C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O | {
"ESOL (logS)": -21.9849108,
"LogP": 2.580700000000003,
"Molecular Weight": 885.979,
"QED": 0.048096180939862086
} | C47H51N9O9 | ['[4*][C@H](C)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3... |
CCN(CC)CCCOC(=O)CC1c2ccccc2C=Cc2ccccc21 | {
"ESOL (logS)": -10.945231200000004,
"LogP": 4.967500000000006,
"Molecular Weight": 363.5010000000001,
"QED": 0.48991044524501104
} | C24H29NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)CC1c2ccccc2C=Cc2ccccc21'] | [['[1*]C(=O)CC1c2ccccc2C=Cc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']]] |
O=C(CCc1ccccc1)NCCC(O)c1cccs1 | {
"ESOL (logS)": -8.324258,
"LogP": 2.920600000000001,
"Molecular Weight": 289.4,
"QED": 0.8231215077482364
} | C16H19NO2S | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC([8*])O', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOCCCn1c(NC(=O)c2ccnc(C)n2)nc2ccccc21 | {
"ESOL (logS)": -8.4348544,
"LogP": 2.813620000000001,
"Molecular Weight": 339.39900000000006,
"QED": 0.6694280811877354
} | C18H21N5O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccnc(C)n1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']]] |
CCNC(=O)CNC(=O)c1ccc(C(=O)OC)s1 | {
"ESOL (logS)": -5.0062999999999995,
"LogP": 0.40059999999999946,
"Molecular Weight": 270.30999999999995,
"QED": 0.7585080714913388
} | C11H14N2O4S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']... |
O=C(NCCc1ccccn1)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.8552968,
"LogP": 2.5428000000000006,
"Molecular Weight": 266.344,
"QED": 0.9237053848285677
} | C17H18N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(Cn2cc(CN(Cc3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)S(=O)(=O)c3ccc(C)cc3)nn2)c(OC)c1OC | {
"ESOL (logS)": -16.669954000000004,
"LogP": 5.551840000000006,
"Molecular Weight": 715.854,
"QED": 0.1508611283370622
} | C36H37N5O7S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12', '[12*]S(=O)(=O)c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)c... |
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1 | {
"ESOL (logS)": -6.213658200000001,
"LogP": 4.020300000000002,
"Molecular Weight": 293.36600000000004,
"QED": 0.8687323307442977
} | C19H19NO2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']]] |
CCCCCC(=O)c1cc(C)n(-c2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1C | {
"ESOL (logS)": -9.636151400000003,
"LogP": 4.040340000000003,
"Molecular Weight": 408.50600000000014,
"QED": 0.4349594041963368
} | C22H28N6O2 | ['[6*]C(=O)CCCCC', '[9*]n1c(C)cc([16*])c1C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)n1nnc([14*])n1', '[5*]N(C)C'] | [['[1*]C(=O)n1nnc([14*])n1', '[5*]N(C)C', ['1', '5']], ['[6*]C(=O)CCCCC', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[1*]C(=O)n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1c(C(=O)N2CCN(C(=O)C(C)C)CC2)oc2c(Cl)cccc12 | {
"ESOL (logS)": -5.385808600000001,
"LogP": 3.335020000000002,
"Molecular Weight": 348.83,
"QED": 0.836030440719816
} | C18H21ClN2O3 | ['[14*]c1oc2c(Cl)cccc2c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(Cl)cccc2c1C', ['6', '14']]] |
COc1c(C)c(Br)cc(C)c1C(=O)C(C)N | {
"ESOL (logS)": -5.211045,
"LogP": 2.6044400000000003,
"Molecular Weight": 286.169,
"QED": 0.8689054577527884
} | C12H16BrNO2 | ['[3*]OC', '[16*]c1c(C)cc(Br)c(C)c1[16*]', '[6*]C(=O)C(C)N'] | [['[3*]OC', '[16*]c1c(C)cc(Br)c(C)c1[16*]', ['3', '16']], ['[6*]C(=O)C(C)N', '[16*]c1c(C)cc(Br)c(C)c1[16*]', ['6', '16']]] |
CN(CCCNC(=O)NC1CC2CCC1(C)C2(C)C)S(C)(=O)=O | {
"ESOL (logS)": -7.214752799999999,
"LogP": 1.7818999999999994,
"Molecular Weight": 345.50900000000007,
"QED": 0.7204074566070006
} | C16H31N3O3S | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', ['5', '15']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1 | {
"ESOL (logS)": -10.141583200000001,
"LogP": 5.5568000000000035,
"Molecular Weight": 638.516,
"QED": 0.20620305213528733
} | C29H29Cl2N9O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N[C@H]1CCC[C@H](C)CC(=O)Nc2cc([16*])ccc2-c2nc1[nH]c2Cl', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[C@H]1CCC[C@H](C)CC(=O)Nc2cc([16*])ccc2-c2nc1[nH]c2Cl', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@H]1CCC[C@H](C)CC(=O)Nc2cc([16*])ccc2-c2nc1[nH]c2Cl', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', ['... |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.9269898,
"LogP": 2.3594,
"Molecular Weight": 359.76900000000006,
"QED": 0.3836478034544258
} | C17H14ClN3O4 | ['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']]] |
CC(C)(NC(=O)c1cc(Br)c[nH]1)c1ccccc1 | {
"ESOL (logS)": -5.935233200000001,
"LogP": 3.4423000000000012,
"Molecular Weight": 307.19100000000003,
"QED": 0.8961571804966518
} | C14H15BrN2O | ['[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[4*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(C)(C)CC2=O | {
"ESOL (logS)": -5.035765200000002,
"LogP": 3.0385800000000014,
"Molecular Weight": 354.42900000000026,
"QED": 0.883612005639048
} | C20H23FN4O | ['[15*]C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2', '[16*]c1ccccc1F'] | [['[15*]C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2', '[16*]c1ccccc1F', ['15', '16']]] |
CC(C)C(C(=O)OCC1CCCCO1)N1CCCC1=O | {
"ESOL (logS)": -6.132672599999999,
"LogP": 1.7457,
"Molecular Weight": 283.36799999999994,
"QED": 0.7212771835991568
} | C15H25NO4 | ['[1*]C(=O)C([8*])C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([8*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([8*])C(C)C', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
c1cc(-c2nc3cc(-n4ccnc4)ccc3[nH]2)ccn1 | {
"ESOL (logS)": -4.3806636,
"LogP": 2.810599999999999,
"Molecular Weight": 261.288,
"QED": 0.6032794603587148
} | C15H11N5 | ['[16*]c1ccncc1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[9*]n1ccnc1'] | [['[9*]n1ccnc1', '[14*]c1nc2cc([16*])ccc2[nH]1', ['9', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)c(C)n2)cc1 | {
"ESOL (logS)": -5.0504576,
"LogP": 1.24764,
"Molecular Weight": 321.362,
"QED": 0.875651631649587
} | C13H15N5O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc(C)c(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
O=C(CCc1ccc(F)c(F)c1)NCc1cscn1 | {
"ESOL (logS)": -6.708642000000001,
"LogP": 2.670300000000001,
"Molecular Weight": 282.315,
"QED": 0.9157791373978181
} | C13H12F2N2OS | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1 | {
"ESOL (logS)": -18.766739000000005,
"LogP": 1.9686000000000072,
"Molecular Weight": 733.9549999999998,
"QED": 0.11689989576314469
} | C40H59N7O6 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N1CCC([15*])CC1', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', ... |
Cc1ccc(OCC(=O)N(C)c2ccccn2)cc1 | {
"ESOL (logS)": -5.7231376,
"LogP": 2.43182,
"Molecular Weight": 256.305,
"QED": 0.8433913568734384
} | C15H16N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']]] |
Cc1nnc(NNC(=O)c2ccccc2)c2c1[nH]c1ccccc12 | {
"ESOL (logS)": -5.566727000000001,
"LogP": 3.176420000000001,
"Molecular Weight": 317.35200000000003,
"QED": 0.5068353149824222
} | C18H15N5O | ['[6*]C(=O)NNc1nnc(C)c2[nH]c3ccccc3c12', '[16*]c1ccccc1'] | [['[6*]C(=O)NNc1nnc(C)c2[nH]c3ccccc3c12', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCOCCNC1=O | {
"ESOL (logS)": -8.5880452,
"LogP": 2.3077,
"Molecular Weight": 598.7410000000002,
"QED": 0.3405224637474034
} | C32H46N4O7 | ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NCc2cccc(c2)OCCOCCNC1=O', '[4*][C@@H](C[8*])[C@H]([8*])O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](C[8*])[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NCc2cccc(c2)OCCOCCNC1=O', ['8', '13']], ['[4*][C@@H](C[8*])[C@H]([8*])O', '[13*][C... |
[O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3ccc21 | {
"ESOL (logS)": -2.8542516,
"LogP": 2.4130000000000003,
"Molecular Weight": 262.26800000000003,
"QED": 0.21137185184657142
} | C16H10N2O2 | ['[O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3ccc21'] | [] |
Cc1nc(C)c(CNCc2ccccc2OC(F)F)s1 | {
"ESOL (logS)": -8.1000378,
"LogP": 3.6511400000000025,
"Molecular Weight": 298.358,
"QED": 0.8836244342853192
} | C14H16F2N2OS | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cnc(NC(=O)c2cnc3[nH]nc(C)c3c2)s1 | {
"ESOL (logS)": -3.9912203999999996,
"LogP": 2.2835399999999995,
"Molecular Weight": 273.321,
"QED": 0.7499631767270708
} | C12H11N5OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
COc1ccc(N2CCN(C(=O)CNC(=O)CN3CCc4cccc5c4C3CNC5=O)CC2)cc1 | {
"ESOL (logS)": -7.218667000000003,
"LogP": 0.8028000000000022,
"Molecular Weight": 477.56500000000034,
"QED": 0.6395351444330637
} | C26H31N5O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cccc3c2C1CNC3=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['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']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cccc3c2C1CNC3=O', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C=CCSc1nc2[nH]ncc2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -5.6706798,
"LogP": 2.3869000000000007,
"Molecular Weight": 284.344,
"QED": 0.45372812469827023
} | C14H12N4OS | ['[4*]CC=C', '[11*]S[11*]', '[9*]n1c([14*])nc2[nH]ncc2c1=O', '[16*]c1ccccc1'] | [['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2[nH]ncc2c1=O', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2[nH]ncc2c1=O', ['11', '14']]] |
Cc1ncccc1C(=O)Nc1nc2c(s1)CCc1c-2cnn1C | {
"ESOL (logS)": -4.512151000000001,
"LogP": 2.5979200000000002,
"Molecular Weight": 325.39700000000005,
"QED": 0.7858634965058712
} | C16H15N5OS | ['[16*]c1cccnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCc1c-2cnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCc1c-2cnn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']]] |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CC | {
"ESOL (logS)": -18.216991600000007,
"LogP": 7.046800000000007,
"Molecular Weight": 359.5980000000001,
"QED": 0.23210647999588352
} | C24H41NO | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', '[4*][C@H](C)CC'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', ['7', '7']]] |
NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1F | {
"ESOL (logS)": -5.372942600000001,
"LogP": 2.9906000000000015,
"Molecular Weight": 294.333,
"QED": 0.7781195212285942
} | C17H15FN4 | ['[8*]CN', '[14*]c1nc([14*])c([16*])c(N)n1', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[8*]CN', '[14*]c1nc([14*])c([16*])c(N)n1', ['8', '16']], ['[14*]c1nc([14*])c([16*])c(N)n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([16*])c(N)n1', '[16*]c1ccccc1F', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O | {
"ESOL (logS)": -22.521899000000005,
"LogP": 2.214800000000011,
"Molecular Weight": 869.1249999999999,
"QED": 0.07374723256412725
} | C47H68N10O6 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@@H](N)CCCN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[9*]n1cnc([14*])c1', '[8*]C[8*]', '[16*]c1... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCN', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC... |
Cc1cccc(CSc2n[nH]c(=O)n2C2CC2)c1 | {
"ESOL (logS)": -5.6697926,
"LogP": 2.5070200000000007,
"Molecular Weight": 261.34999999999997,
"QED": 0.8603137600692078
} | C13H15N3OS | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CCCOc1ccc(OC(=O)c2ccc(Br)o2)cc1 | {
"ESOL (logS)": -7.843542600000002,
"LogP": 4.050100000000003,
"Molecular Weight": 325.158,
"QED": 0.6145754492685207
} | C14H13BrO4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']]] |
Cc1nn(C)cc1C(=O)Oc1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -6.114611400000001,
"LogP": 2.793020000000001,
"Molecular Weight": 325.324,
"QED": 0.5886129587075506
} | C17H15N3O4 | ['[16*]c1cn(C)nc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cn(C)nc1C', ['6', '16']]] |
COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1 | {
"ESOL (logS)": -7.777367000000003,
"LogP": 4.923800000000004,
"Molecular Weight": 334.415,
"QED": 0.7442632943687431
} | C22H22O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.