smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -16.591845200000005,
"LogP": 6.127400000000006,
"Molecular Weight": 742.8360000000004,
"QED": 0.13162462081374837
} | C38H42F4N4O5S | ['[15*]C1CCN(C)CC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]C[8*]', '[16*]c1cccc(F)c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(C)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
COc1ccc(CN(C)C(=O)NCc2cccnc2)cc1O | {
"ESOL (logS)": -6.358907200000001,
"LogP": 2.1374,
"Molecular Weight": 301.34600000000006,
"QED": 0.8869913015276254
} | C16H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '... |
CCOCCO[C@@H](C)C(=O)Nc1ccc(C)c2ncccc12 | {
"ESOL (logS)": -8.4064104,
"LogP": 2.9233200000000013,
"Molecular Weight": 302.374,
"QED": 0.798898450617784
} | C17H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc(C)c2ncccc12'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c2ncccc12', ['5', '16']]] |
CCC(C(=O)Nc1ccncc1C)c1ccccc1 | {
"ESOL (logS)": -6.3979262000000015,
"LogP": 3.5223200000000023,
"Molecular Weight": 254.333,
"QED": 0.9066039549318347
} | C16H18N2O | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1ccncc1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1C', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCNC(=O)c2ccccn2)c(OC)c1OC | {
"ESOL (logS)": -7.895750400000001,
"LogP": 2.0799,
"Molecular Weight": 316.35700000000014,
"QED": 0.8467242032544505
} | C17H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['... |
CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(N7CCN(C)CC7)cc6)c5c4c3)cc2)CC1 | {
"ESOL (logS)": -9.106327600000006,
"LogP": 5.553700000000005,
"Molecular Weight": 516.6930000000003,
"QED": 0.33910017469609016
} | C33H36N6 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2[nH]c3nccc([16*])c3c2c1', '[16*]c1ccc([16*])cc1', '[5*]N1CCN(C)CC1'] | [['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2[nH]c3nccc([16*])c3c2c1', ['16', '16']], ['[16*]c1ccc2[nH]c3nccc([16*])c3c2c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NC(=O)c1ccc(F)c(NC(=O)c2cc(Br)c[nH]2)c1 | {
"ESOL (logS)": -5.180499999999999,
"LogP": 2.2675,
"Molecular Weight": 326.125,
"QED": 0.8077931229520086
} | C12H9BrFN3O2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
O=C(N1CCC(Oc2ccc(OCc3cccc(F)c3)cc2)CC1)n1ccnc1 | {
"ESOL (logS)": -8.252691800000001,
"LogP": 4.112700000000003,
"Molecular Weight": 395.4340000000001,
"QED": 0.6523616817735591
} | C22H22FN3O3 | ['[1*]C(=O)n1ccnc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)n1ccnc1', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NC1(c2ccc(Cl)cc2)CC1)C1CC1c1cccnc1 | {
"ESOL (logS)": -6.837080000000002,
"LogP": 3.644000000000003,
"Molecular Weight": 312.79999999999995,
"QED": 0.9361388715338885
} | C18H17ClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1[15*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccnc1', ['15', '16']]] |
Cc1ccc(N/N=C2\C(=O)Nc3c(Cl)cccc3C2=O)cc1 | {
"ESOL (logS)": -4.917544400000001,
"LogP": 3.2513200000000007,
"Molecular Weight": 313.7440000000001,
"QED": 0.8360532547654057
} | C16H12ClN3O2 | ['Cc1ccc(N/N=C2\\C(=O)Nc3c(Cl)cccc3C2=O)cc1'] | [] |
Cc1ccc(NC(=O)CSc2nn3cnnc3o2)cc1Cl | {
"ESOL (logS)": -5.7975926000000015,
"LogP": 2.4099200000000005,
"Molecular Weight": 323.7650000000001,
"QED": 0.7420461340190536
} | C12H10ClN5O2S | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2cnnc2o1'] | [['[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(C)c(Cl)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nn2cnnc2o1', ['11', '14']]] |
Cc1cccc2[nH]c(C3CCCN(C(=O)Cc4ccc(O)cc4)C3)nc12 | {
"ESOL (logS)": -6.1176314000000005,
"LogP": 3.5256200000000018,
"Molecular Weight": 349.434,
"QED": 0.7599577212163827
} | C21H23N3O2 | ['[14*]c1nc2c(C)cccc2[nH]1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[14*]c1nc2c(C)cccc2[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1cc(N2CCCCCC2)c(N)c(=O)n1CC(C)C | {
"ESOL (logS)": -5.198406,
"LogP": 2.7753200000000007,
"Molecular Weight": 277.41200000000003,
"QED": 0.9239838425497385
} | C16H27N3O | ['[9*]n1c(C)cc([16*])c(N)c1=O', '[5*]N1CCCCCC1', '[8*]CC(C)C'] | [['[5*]N1CCCCCC1', '[9*]n1c(C)cc([16*])c(N)c1=O', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c(C)cc([16*])c(N)c1=O', ['8', '9']]] |
COc1ccc(C)cc1C(C)Nc1ncnc2ccc(F)cc12 | {
"ESOL (logS)": -7.083614600000002,
"LogP": 4.259020000000003,
"Molecular Weight": 311.36000000000007,
"QED": 0.7818522919311472
} | C18H18FN3O | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ncnc2ccc(F)cc12'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc(F)cc12', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Fc1cc(F)cc(NCc2ccncc2Cl)c1 | {
"ESOL (logS)": -5.724874400000001,
"LogP": 3.625300000000001,
"Molecular Weight": 254.667,
"QED": 0.9048362768719134
} | C12H9ClF2N2 | ['[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1Cl', ['8', '16']]] |
CNc1nnc(-c2sc(C)nc2C(C)C)s1 | {
"ESOL (logS)": -5.150306400000001,
"LogP": 3.1351200000000015,
"Molecular Weight": 254.384,
"QED": 0.9139163778471926
} | C10H14N4S2 | ['[5*]NC', '[14*]c1nnc([14*])s1', '[14*]c1nc(C)sc1[14*]', '[8*]C(C)C'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1nc(C)sc1[14*]', ['14', '14']]] |
N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1 | {
"ESOL (logS)": -9.0819472,
"LogP": 2.540679999999999,
"Molecular Weight": 405.3740000000001,
"QED": 0.2876247510919895
} | C19H15N7O4 | ['[16*]c1ccc(C#N)cc1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', '[6*]C(=O)O'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc(C#N)cc1', ['14'... |
CC(C)[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 | {
"ESOL (logS)": -6.798137200000001,
"LogP": -0.42959999999999887,
"Molecular Weight": 447.54600000000005,
"QED": 0.3423991327648482
} | C18H21N7O3S2 | ['[16*]c1cc[n+](C(C)C)cc1', '[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc[n+](C(C)C)cc1', ['5', '16']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 | {
"ESOL (logS)": -8.591171600000003,
"LogP": 2.866500000000001,
"Molecular Weight": 478.59300000000025,
"QED": 0.641751010903099
} | C27H34N4O4 | ['[10*]N1C[C@H](C)[C@H]([13*])Oc2ncc(C#CCC(C)C)cc2C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@H]([13*])Oc2ncc(C#CCC(C)C)cc2C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2ncc(C#CCC(C)C)cc2C1=O', ['8', '13']]] |
CC1CCN(C(C)CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2ccc(F)cc2Cl)N3)CC1 | {
"ESOL (logS)": -10.8991678,
"LogP": 3.6769000000000025,
"Molecular Weight": 551.0840000000001,
"QED": 0.4627241458834944
} | C26H32ClFN4O4S | ['[5*]N1CCC(C)CC1', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Nc2ccc([16*])cc2NC1=O', '[8*]CS(=O)(=O)C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCC(C)CC1', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Nc2ccc([16*])cc2NC1=O', ['6', '16']], ['[8*]CS(=O)(=O)C[8*]', '[13*]C1Nc2ccc([16*])cc2NC1=O', ['8', '13']], ['[8*]CS(=O)(=O)C[8*]', '[16*]c1ccc(F)cc1Cl', [... |
O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.591186,
"LogP": 1.7316999999999994,
"Molecular Weight": 401.32500000000005,
"QED": 0.5217130304346067
} | C19H13F2N3O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)NC(=O)NC1=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)NC(=O)NC1=O', ['7', '7']]] |
Cc1cc2c(cc1F)CCNC2c1c(C)ncnc1C | {
"ESOL (logS)": -3.747219600000001,
"LogP": 2.776060000000001,
"Molecular Weight": 271.33900000000006,
"QED": 0.8663662991439275
} | C16H18FN3 | ['Cc1cc2c(cc1F)CCNC2c1c(C)ncnc1C'] | [] |
O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1 | {
"ESOL (logS)": -6.429863599999999,
"LogP": -0.2411999999999998,
"Molecular Weight": 358.358,
"QED": 0.23535109663670395
} | C16H18N6O4+2 | ['[1*]C(=O)/C=N/O', '[5*]N[5*]', '[16*]c1ccc[n+](CC[n+]2cccc([16*])c2)c1', '[5*]N[5*]', '[1*]C(=O)/C=N/O'] | [['[1*]C(=O)/C=N/O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C=N/O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc[n+](CC[n+]2cccc([16*])c2)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc[n+](CC[n+]2cccc([16*])c2)c1', ['5', '16']]] |
Cc1ccc2cccc(OC3CCCN(C(=O)OC(C)(C)C)C3)c2n1 | {
"ESOL (logS)": -5.901679400000001,
"LogP": 4.321520000000003,
"Molecular Weight": 342.4390000000001,
"QED": 0.8153596820814957
} | C20H26N2O3 | ['[16*]c1cccc2ccc(C)nc12', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[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*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']]] |
CCc1n[nH]cc1C(=O)NCC1(Cn2nc(C)cc2C)CC1 | {
"ESOL (logS)": -7.0098959999999995,
"LogP": 1.9956399999999994,
"Molecular Weight": 301.39400000000006,
"QED": 0.8565388478969042
} | C16H23N5O | ['[8*]CC', '[14*]c1n[nH]cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[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']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]CC', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])CC1', ... |
COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C | {
"ESOL (logS)": -4.8355556,
"LogP": 0.8708199999999995,
"Molecular Weight": 314.345,
"QED": 0.7249848383221469
} | C16H18N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(=O)n3cccc(C)c3nc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n3cccc(C)c3nc2n1C', ['6', '14']]] |
COc1ccc(CCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 | {
"ESOL (logS)": -5.760699600000001,
"LogP": 0.7316,
"Molecular Weight": 326.4180000000001,
"QED": 0.8000191813981584
} | C15H22N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)nc1 | {
"ESOL (logS)": -4.219102599999999,
"LogP": 2.09312,
"Molecular Weight": 308.13500000000005,
"QED": 0.8918500795179225
} | C12H10BrN3O2 | ['[14*]c1ccc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]cc(Br)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]cc(Br)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)cn1', ['6', '14']]] |
Cn1cc(-c2nc(C(=O)N(CCC#N)Cc3ccco3)cs2)cn1 | {
"ESOL (logS)": -7.6310436,
"LogP": 2.692680000000001,
"Molecular Weight": 341.396,
"QED": 0.6876442979552244
} | C16H15N5O2S | ['[16*]c1cnn(C)c1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CCc1onc(C)c1NC(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.505909400000001,
"LogP": 2.8995200000000017,
"Molecular Weight": 314.38900000000007,
"QED": 0.9460397378061605
} | C17H22N4O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CCc1ccccc1NC(=O)CSc1nnc(NC2CC2)s1 | {
"ESOL (logS)": -8.711242,
"LogP": 3.4056000000000006,
"Molecular Weight": 334.47,
"QED": 0.7596917758250213
} | C15H18N4OS2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1... |
CCOC(=O)c1oc2cc(C)cc(O)c2c(=O)c1-c1csc(C)n1 | {
"ESOL (logS)": -5.825184400000001,
"LogP": 3.4156400000000025,
"Molecular Weight": 345.37600000000003,
"QED": 0.7317053844698443
} | C17H15NO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', ['6', '14']], ['[14*]c1csc(C)n1', '[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', ['14', '16']]] |
COc1cc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | {
"ESOL (logS)": -10.503896400000006,
"LogP": 7.156800000000008,
"Molecular Weight": 600.5020000000002,
"QED": 0.23631380449740336
} | C33H27Cl2N3O4 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1cc([16*])c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4', ['14', '16']]] |
COCCN(C)C(=O)C(C)Sc1ccc(Br)cc1 | {
"ESOL (logS)": -8.053765600000002,
"LogP": 3.034500000000002,
"Molecular Weight": 332.26300000000003,
"QED": 0.7501902581288072
} | C13H18BrNO2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4OC)c3c2s1 | {
"ESOL (logS)": -7.101748700000003,
"LogP": 4.102570000000002,
"Molecular Weight": 383.40800000000013,
"QED": 0.40703602544277817
} | C18H14FN5O2S | ['[14*]c1ncnc2ccc3nc(C(=N)OC)sc3c12', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc3nc(C(=N)OC)sc3c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']]] |
NC(=O)c1ccc(C(=O)NCCc2c(F)cccc2F)nc1 | {
"ESOL (logS)": -6.0044167999999996,
"LogP": 1.4311999999999998,
"Molecular Weight": 305.28399999999993,
"QED": 0.876060241498959
} | C15H13F2N3O2 | ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CN1CC(C(=O)Nc2cccc3ccccc23)CC1=O | {
"ESOL (logS)": -4.2072172000000005,
"LogP": 2.2565999999999997,
"Molecular Weight": 268.31600000000003,
"QED": 0.9078711221861968
} | C16H16N2O2 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
CC(C)NC(=O)c1cc(C(C)C)nc(N2CCCC2)n1 | {
"ESOL (logS)": -5.6567728,
"LogP": 2.3384,
"Molecular Weight": 276.38399999999996,
"QED": 0.9167338410679057
} | C15H24N4O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', '[8*]C(C)C', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']]] |
Cn1c(C(=O)O)cnc1Cc1cc(Cl)ccc1OCc1ccccc1 | {
"ESOL (logS)": -8.6453608,
"LogP": 3.9415000000000022,
"Molecular Weight": 356.8090000000001,
"QED": 0.7261434919861501
} | C19H17ClN2O3 | ['[14*]c1cnc([14*])n1C', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cnc([14*])n1C', ['6', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])n1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1 | {
"ESOL (logS)": -7.380302800000002,
"LogP": 3.0261000000000013,
"Molecular Weight": 386.4290000000001,
"QED": 0.6977977274171607
} | C19H18N2O5S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', '[6*]C(=O)O'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1-n1cnnn1 | {
"ESOL (logS)": -6.2154034000000005,
"LogP": 2.8870200000000006,
"Molecular Weight": 321.384,
"QED": 0.8017323740289959
} | C18H19N5O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
Cc1cccc(CN(C)c2ccccc2C(C)O)c1 | {
"ESOL (logS)": -6.506611800000002,
"LogP": 3.684720000000002,
"Molecular Weight": 255.36100000000005,
"QED": 0.900427228074381
} | C17H21NO | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[8*]C(C)O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C(C)O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(F)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 | {
"ESOL (logS)": -15.161012200000002,
"LogP": 4.218200000000003,
"Molecular Weight": 586.701,
"QED": 0.3146007491097006
} | C32H43FN2O7 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[4*][C@H](C([6*])=O)C(C)C', '[15*]C1C[C@H]([15*])C[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[6*]C(=O)C[8*]', '[15*]C1([15*])CC1', '[6*]C(=O)O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1C[C@H]([15*])C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C([6*])=O)C(C)C', '[5*]N[5*]', ['4', '5']]... |
O=C1CSC(C23CC4CC(CC(C4)C2)C3)N1c1cccnc1 | {
"ESOL (logS)": -5.405071800000002,
"LogP": 3.7039000000000026,
"Molecular Weight": 314.45399999999995,
"QED": 0.8342351097770511
} | C18H22N2OS | ['[10*]N1C(=O)CSC1[13*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1cccnc1'] | [['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccnc1', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['13', '15']]] |
CC(C)=CC1C(C(=O)N2CCCN(C(N)=O)CC2)C1(C)C | {
"ESOL (logS)": -4.0989622,
"LogP": 1.8378,
"Molecular Weight": 293.411,
"QED": 0.7894096189871685
} | C16H27N3O2 | ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[7*]=CC1C([15*])C1(C)C', ['6', '15']], ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', ['7', '7']]] |
O=C(O)CC[C@@H](NC(=O)c1cccc(CNc2cccc(/C=C3\SC(=O)NC3=O)c2)c1)C(=O)O | {
"ESOL (logS)": -11.128064400000001,
"LogP": 2.6704,
"Molecular Weight": 483.50200000000024,
"QED": 0.3198466998580807
} | C23H21N3O7S | ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[7*]=Cc1cccc([16*])c1', '[7*]=C1SC(=O)NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=C1SC(=O)NC1=O', ['7', '7']], ['[4*]C[8... |
CC(C)CNC(=O)Nc1cccc(OC(F)F)c1 | {
"ESOL (logS)": -6.8085266,
"LogP": 3.065500000000001,
"Molecular Weight": 258.268,
"QED": 0.8523478691532735
} | C12H16F2N2O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
O=C(COc1cccc(C(F)(F)F)c1)n1cccn1 | {
"ESOL (logS)": -5.122595,
"LogP": 2.6211,
"Molecular Weight": 270.21,
"QED": 0.8607288645172877
} | C12H9F3N2O2 | ['[4*]CC(=O)n1cccn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(=O)n1cccn1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1ccc(NC(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)cc1 | {
"ESOL (logS)": -7.930913600000002,
"LogP": 4.054600000000003,
"Molecular Weight": 349.438,
"QED": 0.7555429947625395
} | C20H23N5O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1cc... |
CC(C)(C)OC(=O)N1CCN(CCOc2ccc(N)cc2F)CC1 | {
"ESOL (logS)": -5.9821702000000005,
"LogP": 2.3394000000000004,
"Molecular Weight": 339.41100000000006,
"QED": 0.8529833630178971
} | C17H26FN3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(N)cc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3)CC1 | {
"ESOL (logS)": -4.434543000000001,
"LogP": 2.465300000000001,
"Molecular Weight": 294.42,
"QED": 0.9113225539732532
} | C15H22N2O2S | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)CCCN2'] | [['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)CCCN2', ['5', '12']]] |
CC(C)n1nnc2ccc(-c3nc(Nc4ccc(NC(=O)C5(C(=O)Nc6cccc(F)c6)CC5)cc4)ncc3F)cc21 | {
"ESOL (logS)": -12.243737600000003,
"LogP": 5.848400000000004,
"Molecular Weight": 568.5880000000003,
"QED": 0.20054773060543704
} | C30H26F2N8O2 | ['[8*]C(C)C', '[9*]n1nnc2ccc([16*])cc21', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]... |
CCN(CCNS(=O)(=O)c1cnn(C)c1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.7061524,
"LogP": 1.5030999999999997,
"Molecular Weight": 344.38700000000006,
"QED": 0.8266293335709214
} | C14H18F2N4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
COC(=O)CNC(=O)Cc1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -5.416390799999999,
"LogP": 0.6450999999999993,
"Molecular Weight": 290.31899999999996,
"QED": 0.8077028951779964
} | C15H18N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl.Cl | {
"ESOL (logS)": -6.538855800000002,
"LogP": 2.672020000000001,
"Molecular Weight": 427.3360000000002,
"QED": 0.7986448626856529
} | C18H24Cl2N6O2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCOCC1', 'Cl'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
O=C(CCC1CCCO1)NCCCO | {
"ESOL (logS)": -5.477695199999999,
"LogP": 0.44419999999999976,
"Molecular Weight": 201.26599999999996,
"QED": 0.6131603094183893
} | C10H19NO3 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
C[C@]1(NC(=O)CCNS(=O)(=O)c2ccccc2F)CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.282496400000001,
"LogP": 0.18750000000000022,
"Molecular Weight": 378.4470000000002,
"QED": 0.7342767209771146
} | C14H19FN2O5S2 | ['[15*][C@@]1(C)CCS(=O)(=O)C1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[15*][C@@]1(C)CCS(=O)(=O)C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']]] |
O=c1[nH]c(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 | {
"ESOL (logS)": -3.614993000000001,
"LogP": 2.598300000000001,
"Molecular Weight": 278.72,
"QED": 0.7184469244149654
} | C12H7ClN2O2S | ['[16*]c1csc2[nH]c(=O)[nH]c(=O)c12', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1csc2[nH]c(=O)[nH]c(=O)c12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1 | {
"ESOL (logS)": -11.747155400000004,
"LogP": 4.4734200000000035,
"Molecular Weight": 444.98400000000015,
"QED": 0.49356324288423026
} | C23H25ClN2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C)o1', '[1*]C(=O)C[S+]([O-])C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[S+]([O-])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[S+]([O-])C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc([16*])cc1', ['... |
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)COC(C)(C)C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1 | {
"ESOL (logS)": -15.167302800000007,
"LogP": 7.4087000000000085,
"Molecular Weight": 740.9390000000002,
"QED": 0.23412440082639918
} | C39H53FN4O7S | ['[10*]N1C[C@@H](C)[C@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', '[4*]C[C@@H]([8*])C', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H... |
Cc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C2CC2)n(C)n1 | {
"ESOL (logS)": -5.5253486,
"LogP": 1.88366,
"Molecular Weight": 301.39400000000006,
"QED": 0.8662219136576323
} | C16H23N5O | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CC(C)(C)OC(=O)NCCCNC(=O)C1(C)CC1(Cl)Cl | {
"ESOL (logS)": -6.865282199999999,
"LogP": 2.6013,
"Molecular Weight": 325.2359999999999,
"QED": 0.6030185728913793
} | C13H22Cl2N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']]] |
CC(=O)N(CCc1ccccn1)Cc1ccc(F)cc1 | {
"ESOL (logS)": -6.867899600000001,
"LogP": 2.8119000000000014,
"Molecular Weight": 272.323,
"QED": 0.8382315085607104
} | C16H17FN2O | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(C)c(C(=O)N2CCOC(C(N)=O)C2)c(C)c1 | {
"ESOL (logS)": -3.360324,
"LogP": 0.9381600000000002,
"Molecular Weight": 276.33599999999996,
"QED": 0.8733413322595288
} | C15H20N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
Cc1ccccc1CNC(=O)Cn1ccc(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.368732800000002,
"LogP": 3.314020000000001,
"Molecular Weight": 323.37100000000004,
"QED": 0.7828470382477125
} | C19H18FN3O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cc(-c2nnc3ccc(-c4cccc(F)c4)cn23)ccc1O | {
"ESOL (logS)": -6.210553600000003,
"LogP": 3.916600000000003,
"Molecular Weight": 335.3380000000001,
"QED": 0.6164317239278134
} | C19H14FN3O2 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[14*]c1nnc2ccc([16*])cn12', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[14*]c1nnc2ccc([16*])cn12', '[16*]c1ccc(O)c([16*])c1', ['14', '16']], ['[14*]c1nnc2ccc([16*])cn12', '[16*]c1cccc(F)c1', ['16', '16']]] |
O=C(NCCCc1ccccc1)c1cccn2nccc12 | {
"ESOL (logS)": -6.706973600000001,
"LogP": 2.696900000000001,
"Molecular Weight": 279.3430000000001,
"QED": 0.729885038816236
} | C17H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1cccn2nccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccn2nccc12', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F | {
"ESOL (logS)": -4.9809056,
"LogP": 2.1185,
"Molecular Weight": 330.363,
"QED": 0.8994893038682378
} | C17H19FN4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1', ['14', '15']], ['[14*]c1cnc(N)c([14*])n1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O=C(Nc1ccccc1)c1ccc(NCc2nccs2)nn1 | {
"ESOL (logS)": -6.704919,
"LogP": 2.7975000000000003,
"Molecular Weight": 311.37,
"QED": 0.7571501196527815
} | C15H13N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1 | {
"ESOL (logS)": -8.177544200000003,
"LogP": 4.573000000000004,
"Molecular Weight": 466.54100000000017,
"QED": 0.32392540456015456
} | C28H26N4O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])c2ccccc12', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nnc([14*])c2ccccc12', '[16*]c1ccc(... |
COc1ccc(F)c(NC(=O)c2ccc(C(=O)N(C)C)nc2C)c1 | {
"ESOL (logS)": -6.094198000000001,
"LogP": 2.4918200000000006,
"Molecular Weight": 331.3470000000001,
"QED": 0.934215918360541
} | C17H18FN3O3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']]] |
COc1ccc(NC(=O)NCCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 | {
"ESOL (logS)": -9.4994942,
"LogP": 2.7898000000000005,
"Molecular Weight": 415.47100000000006,
"QED": 0.5727580705147037
} | C20H21N3O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[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*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16'... |
O=C(CNC(=O)C1(c2ccccc2)CCC1)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.1909492,
"LogP": 3.002300000000001,
"Molecular Weight": 326.371,
"QED": 0.8872535298475909
} | C19H19FN2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.097943,
"LogP": 1.9178999999999995,
"Molecular Weight": 365.43000000000006,
"QED": 0.7857674039568304
} | C17H20FN3O3S | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CN1CCN(CC(c2ccccc2F)C2(O)CCCCC2)CC1 | {
"ESOL (logS)": -6.3194994000000015,
"LogP": 2.8519000000000014,
"Molecular Weight": 320.45200000000017,
"QED": 0.9239969201375807
} | C19H29FN2O | ['[5*]N1CCN(C)CC1', '[4*]CC([8*])[8*]', '[16*]c1ccccc1F', '[15*]C1(O)CCCCC1'] | [['[4*]CC([8*])[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC([8*])[8*]', '[15*]C1(O)CCCCC1', ['8', '15']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O | {
"ESOL (logS)": -10.403105600000002,
"LogP": 3.064420000000001,
"Molecular Weight": 543.9550000000002,
"QED": 0.3993380033374863
} | C22H21ClF3N5O4S | ['[16*]c1ccc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]C(F)(F)F', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1c([14*])ccc([16*])c1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '14'... |
CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1 | {
"ESOL (logS)": -10.279567800000002,
"LogP": 2.6968000000000005,
"Molecular Weight": 399.44900000000024,
"QED": 0.4897490241218294
} | C18H26NO5PS | ['[11*]SC', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[6*]C(=O)O', '[1*]C(=O)CP(=O)(O)CCCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CP(=O)(O)CCCC[8*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CP(=O)(O)CCCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['11', '15']]] |
O=C(NCc1nc(-c2ccncc2)n[nH]1)C1COc2ccccc2C1 | {
"ESOL (logS)": -5.5098214,
"LogP": 1.7341999999999997,
"Molecular Weight": 335.36700000000013,
"QED": 0.7573823539669212
} | C18H17N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.178174600000002,
"LogP": 3.124100000000001,
"Molecular Weight": 347.4180000000002,
"QED": 0.8494466005367203
} | C21H21N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CC(C)OCCCN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -9.320239600000003,
"LogP": 3.453400000000002,
"Molecular Weight": 406.5480000000003,
"QED": 0.24707596896919345
} | C21H30N2O4S | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCCN=C(S)N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCCN=C(S)N1CCC([15*])CC1', ['3', '4']], ['[6*]C([6*])=O', '[4*]CCCN=C(S)N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OC(=O)c1cccs1 | {
"ESOL (logS)": -7.956831200000002,
"LogP": 3.427200000000002,
"Molecular Weight": 470.5960000000001,
"QED": 0.39309659044685075
} | C23H24N3O4S2+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[13*][C@@H]1N=C(O)c2c(sc3c2CC[NH+](C)C3)N1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[13*][C@@H]1N=C(O)c2c(sc3c2CC[NH+](C)C3)N1', '[16*]c1ccc([16*])c([16*]... |
CCN(c1ncnc(-n2ccnc2)c1N)c1cccc2ccccc12 | {
"ESOL (logS)": -6.626540000000001,
"LogP": 3.5557000000000016,
"Molecular Weight": 330.3950000000001,
"QED": 0.6192472962165574
} | C19H18N6 | ['[4*]CC', '[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1N', '[9*]n1ccnc1', '[16*]c1cccc2ccccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[9*]n1ccnc1', '[14*]c1ncnc([14*])c1N', ['9', '14']]] |
Cc1ccc(C#N)cc1NC(=O)c1sccc1C | {
"ESOL (logS)": -4.843265600000001,
"LogP": 3.488920000000002,
"Molecular Weight": 256.33,
"QED": 0.893790288664178
} | C14H12N2OS | ['[16*]c1cc(C#N)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -9.238540000000004,
"LogP": 4.755400000000004,
"Molecular Weight": 348.49000000000007,
"QED": 0.7637790745627497
} | C23H28N2O | ['[13*][C@@H]1CCCCN1C', '[8*]CC[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC[8*]', '[13*][C@@H]1CCCCN1C', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)[NH+]1[C@H]2CC[C@@H]1CN(c1cnn(C)c(=O)c1Br)CC2 | {
"ESOL (logS)": -3.5626216000000004,
"LogP": 0.5771999999999995,
"Molecular Weight": 356.28800000000007,
"QED": 0.8430925209352589
} | C15H24BrN4O+ | ['[4*]C(C)C', '[5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2[5*]', '[16*]c1cnn(C)c(=O)c1Br'] | [['[4*]C(C)C', '[5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2[5*]', ['4', '5']], ['[5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2[5*]', '[16*]c1cnn(C)c(=O)c1Br', ['5', '16']]] |
COP1(=S)NCC(c2ccc3ccccc3c2)O1 | {
"ESOL (logS)": -4.911774200000002,
"LogP": 3.3716000000000017,
"Molecular Weight": 279.30100000000004,
"QED": 0.8537830385258123
} | C13H14NO2PS | ['[13*]C1CNP(=S)(OC)O1', '[16*]c1ccc2ccccc2c1'] | [['[13*]C1CNP(=S)(OC)O1', '[16*]c1ccc2ccccc2c1', ['13', '16']]] |
O=C(NCc1ccccc1F)c1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -6.118181000000002,
"LogP": 2.5923000000000007,
"Molecular Weight": 314.36000000000007,
"QED": 0.9429855833831704
} | C18H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C[N+]1(CC(=O)O)CCCC1.[Cl-] | {
"ESOL (logS)": -0.6105134000000014,
"LogP": -2.684599999999997,
"Molecular Weight": 179.64699999999996,
"QED": 0.469414155919753
} | C7H14ClNO2 | ['[5*][N+]1(C)CCCC1', '[4*]CC(=O)O', '[Cl-]'] | [['[4*]CC(=O)O', '[5*][N+]1(C)CCCC1', ['4', '5']]] |
Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)o1 | {
"ESOL (logS)": -5.5899722,
"LogP": 1.96952,
"Molecular Weight": 324.38300000000004,
"QED": 0.7672267758183166
} | C13H12N2O4S2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)sc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)sc2c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -6.5499450000000055,
"LogP": 5.722700000000006,
"Molecular Weight": 434.6200000000003,
"QED": 0.5556756104442533
} | C29H38O3 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
O=C(OCc1cncs1)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.983038799999999,
"LogP": 1.4757999999999993,
"Molecular Weight": 287.30400000000003,
"QED": 0.6757849945736603
} | C12H9N5O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cncs1', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CN(C)C(C(=O)NCc1ccc2cc[nH]c2c1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.325842400000002,
"LogP": 3.2261000000000015,
"Molecular Weight": 325.38700000000006,
"QED": 0.7565180529433398
} | C19H20FN3O | ['[5*]N(C)C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2cc[nH]c2c1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2cc[nH]c2c1', ['8', '16']]] |
COC(=O)c1cc(CN2CCC(Oc3cccc(Cl)c3)C2)c[nH]1 | {
"ESOL (logS)": -7.243818600000001,
"LogP": 3.1080000000000014,
"Molecular Weight": 334.803,
"QED": 0.8536066828244157
} | C17H19ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c[nH]1', ['8', '16']]] |
CC(C)N(C)CC(=O)N1CCCC(n2ccnc2)C1 | {
"ESOL (logS)": -5.048796599999999,
"LogP": 1.3867999999999994,
"Molecular Weight": 264.373,
"QED": 0.8249230744118738
} | C14H24N4O | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[9*]n1ccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[9*]n1ccnc1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3 | {
"ESOL (logS)": -5.398742600000002,
"LogP": 2.3070200000000005,
"Molecular Weight": 508.60000000000036,
"QED": 0.5301036434589109
} | C26H28N4O5S | ['[5*]N1CCc2c(c(=O)oc3c(C)c([16*])ccc23)C1', '[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CS(=O)(=O)N2'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(c(=O)oc3c(C)c([16*])ccc23)C1', ['1', '5']], ['[5*]N1CCN(C)CC1', '[5*]N1CCc2c(c(=O)oc3c(C)c([16*])ccc23)C1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CS(=O)(=O)N2', ['6', '16']]] |
CC(C)Oc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12 | {
"ESOL (logS)": -6.397208400000001,
"LogP": 3.375400000000001,
"Molecular Weight": 322.3720000000001,
"QED": 0.6018732416356837
} | C17H18N6O | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1nn(C)c2cc([16*])ccc12', '[5*]N[5*]', '[14*]c1n[nH]c2cccnc12'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nn(C)c2cc([16*])ccc12', ['3', '14']], ['[5*]N[5*]', '[14*]c1n[nH]c2cccnc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nn(C)c2cc([16*])ccc12', ['5', '16']]] |
CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1C(C)(C)C | {
"ESOL (logS)": -8.042601600000001,
"LogP": 3.7410000000000023,
"Molecular Weight": 399.3180000000001,
"QED": 0.7415471381389455
} | C19H24Cl2N2O3 | ['[1*]C(=O)C1=C(O)C(=O)N(C)C1[13*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C1=C(O)C(=O)N(C)C1[13*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[1*]C(=O)C1=C(O)C(=O)N(C)C1[13*]', ['8', '13']], ['[4*]CCC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCc1ccc(S(C)(=O)=O)c(C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -6.206486600000002,
"LogP": 2.8835000000000015,
"Molecular Weight": 288.368,
"QED": 0.8128423669715076
} | C16H16O3S | ['[8*]CC', '[16*]c1ccc(S(C)(=O)=O)c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc(S(C)(=O)=O)c([16*])c1', ['8', '16']]] |
CNCC[C@@H](Oc1ccc(F)c2sccc12)c1ccccc1 | {
"ESOL (logS)": -8.976660600000002,
"LogP": 4.770000000000004,
"Molecular Weight": 315.41299999999995,
"QED": 0.7072478126175634
} | C18H18FNOS | ['[5*]NC', '[4*]CC[C@@H]([4*])[8*]', '[3*]O[3*]', '[16*]c1ccc(F)c2sccc12', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c2sccc12', ['3', '16']], ['[4*]CC[C@@H]([4*])[8*]', '[5*]NC', ['4', '5']], ['[4*]CC[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O/N=C/c1ccnc(SCc2ccccc2)n1 | {
"ESOL (logS)": -5.548413400000001,
"LogP": 2.577000000000001,
"Molecular Weight": 245.30700000000002,
"QED": 0.2955664057648346
} | C12H11N3OS | ['[14*]c1nccc(/C=N/O)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccc(/C=N/O)n1', ['11', '14']]] |
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