smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N1CCO[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]2C1 | {
"ESOL (logS)": -3.1361988000000007,
"LogP": 1.3959999999999995,
"Molecular Weight": 302.37400000000014,
"QED": 0.7876569457554671
} | C17H22N2O3 | ['[1*]C(C)=O', '[5*]N1CCO[C@@H]2CN([5*])CC[C@@H]2C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCO[C@@H]2CN([5*])CC[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCO[C@@H]2CN([5*])CC[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C([C@H]1NCCc2[nH]c[nH+]c21)N1Cc2cnn(Cc3ccc(F)cc3)c2C1 | {
"ESOL (logS)": -4.5353266,
"LogP": 0.9418999999999997,
"Molecular Weight": 367.40800000000013,
"QED": 0.7231436266053247
} | C19H20FN6O+ | ['[1*]C(=O)[C@H]1NCCc2[nH]c[nH+]c21', '[5*]N1Cc2cnn([9*])c2C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)[C@H]1NCCc2[nH]c[nH+]c21', '[5*]N1Cc2cnn([9*])c2C1', ['1', '5']], ['[8*]C[8*]', '[5*]N1Cc2cnn([9*])c2C1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCOCCNC(=O)c1c(C)noc1-c1ccco1 | {
"ESOL (logS)": -7.8611442,
"LogP": 2.399420000000001,
"Molecular Weight": 278.308,
"QED": 0.7867816831934008
} | C14H18N2O4 | ['[4*]CCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[14*]c1onc(C)c1[16*]', '[14*]c1ccco1', ['14', '14']]] |
CCc1c(C(=O)CN2CCc3cc(F)ccc3C2)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -7.583945400000001,
"LogP": 3.4682200000000023,
"Molecular Weight": 342.4140000000001,
"QED": 0.8467253127899351
} | C20H23FN2O2 | ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[4*]CC([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', '[6*]C(C)=O'] | [['[4*]CC([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
CCS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3cccc(SC(C)C)c3)o2)c1 | {
"ESOL (logS)": -9.865831800000002,
"LogP": 4.283000000000003,
"Molecular Weight": 431.53900000000016,
"QED": 0.5569568230712513
} | C20H21N3O4S2 | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)CC)c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCS(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl | {
"ESOL (logS)": -11.266285800000004,
"LogP": 4.551560000000004,
"Molecular Weight": 532.0650000000002,
"QED": 0.43479189097160653
} | C20H22ClN3O6S3 | ['[16*]c1c(C)cc(C)cc1S(=O)(=O)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N[5*]', '[14*]c1onc(C)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1Cl', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1S(=O)(=O)CCC', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1 | {
"ESOL (logS)": -6.638590800000001,
"LogP": 3.3103000000000016,
"Molecular Weight": 325.339,
"QED": 0.9380748585413565
} | C19H16FNO3 | ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC(CO)(CO)NCc1cnn(-c2ccc(Br)cc2)c1 | {
"ESOL (logS)": -6.786021199999999,
"LogP": 1.4676999999999996,
"Molecular Weight": 340.221,
"QED": 0.7448512481585674
} | C14H18BrN3O2 | ['[4*]C(C)(CO)CO', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccc(Br)cc1'] | [['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21 | {
"ESOL (logS)": -4.923160600000001,
"LogP": 3.241100000000002,
"Molecular Weight": 294.39799999999997,
"QED": 0.834905099929489
} | C19H22N2O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=C1NC(C)(C)Cc2c1ccc1ccccc21'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C1NC(C)(C)Cc2c1ccc1ccccc21', ['7', '7']]] |
COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1 | {
"ESOL (logS)": -11.863500800000004,
"LogP": 5.277900000000005,
"Molecular Weight": 522.6490000000002,
"QED": 0.2816898199702373
} | C32H34N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c([16*])c2ccccn2c1=O', '[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCC[8*]', '[9*]n1c(=O)c([16*])c2ccccn2c1=O', ['8', '9']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c([16*])c2ccccn2c1=O', ['16', '16']]] |
CC(O)=C1C(=O)[C@H]2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O | {
"ESOL (logS)": -2.5927364,
"LogP": 2.1969000000000003,
"Molecular Weight": 263.33699999999993,
"QED": 0.41390137044429814
} | C15H21NO3 | ['[7*]=C(C)O', '[7*]=C1C(=O)[C@H]2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O'] | [['[7*]=C(C)O', '[7*]=C1C(=O)[C@H]2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O', ['7', '7']]] |
CC(C)N(CCCO)C(=O)c1c(F)cccc1F | {
"ESOL (logS)": -6.32175,
"LogP": 2.1978,
"Molecular Weight": 257.28,
"QED": 0.8780923197197865
} | C13H17F2NO2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCCO', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CCn1c(C)cc(C[NH2+]Cc2scnc2C)c1C | {
"ESOL (logS)": -6.272008400000001,
"LogP": 2.15336,
"Molecular Weight": 264.418,
"QED": 0.8820456996720695
} | C14H22N3S+ | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1scnc1C'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']], ['[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']]] |
CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1 | {
"ESOL (logS)": -27.173832800000007,
"LogP": 8.887100000000006,
"Molecular Weight": 606.9290000000007,
"QED": 0.07973853678388175
} | C37H66O6 | ['[8*][C@H](O)CCCCCCCCCC', '[13*][C@H]1CC[C@H]([C@H]2CC[C@H]([13*])O2)O1', '[8*][C@H](O)CCCCCCCCCCCCC1=C[C@@H](C)OC1=O'] | [['[8*][C@H](O)CCCCCCCCCC', '[13*][C@H]1CC[C@H]([C@H]2CC[C@H]([13*])O2)O1', ['8', '13']], ['[8*][C@H](O)CCCCCCCCCCCCC1=C[C@@H](C)OC1=O', '[13*][C@H]1CC[C@H]([C@H]2CC[C@H]([13*])O2)O1', ['8', '13']]] |
Cc1ccc(-c2n[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 | {
"ESOL (logS)": -6.423459200000002,
"LogP": 5.024820000000003,
"Molecular Weight": 376.4230000000001,
"QED": 0.4154949885067792
} | C23H16N6 | ['[16*]c1ccc(C)cc1', '[14*]c1n[nH]cc1[16*]', '[14*]c1nc2c3cccnc3c3ncccc3c2[nH]1'] | [['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1nc2c3cccnc3c3ncccc3c2[nH]1', '[14*]c1n[nH]cc1[16*]', ['14', '16']]] |
Cc1c(Sc2ccc(C#N)cc2)n(COCCO)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.278496799999999,
"LogP": 0.8342999999999994,
"Molecular Weight": 333.369,
"QED": 0.5987783690209476
} | C15H15N3O4S | ['[9*]n1c([14*])c(C)c(=O)[nH]c1=O', '[11*]S[11*]', '[16*]c1ccc(C#N)cc1', '[3*]OC[8*]', '[4*]CCO'] | [['[3*]OC[8*]', '[4*]CCO', ['3', '4']], ['[3*]OC[8*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C#N)cc1', ['11', '16']]] |
C#CCn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21 | {
"ESOL (logS)": -6.166751600000001,
"LogP": 2.738600000000001,
"Molecular Weight": 307.32800000000003,
"QED": 0.753439229835253
} | C18H14FN3O | ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CN(C)C(=O)c1c[nH]c(C(O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1 | {
"ESOL (logS)": -8.104359800000001,
"LogP": 3.8496000000000024,
"Molecular Weight": 408.88900000000007,
"QED": 0.5263963630448906
} | C22H21ClN4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1c[nH]c([14*])n1', '[8*]C([8*])O', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]c([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C([8*])O', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[9*]n1cc([16*])c2ccccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']... |
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-] | {
"ESOL (logS)": -4.047928800000001,
"LogP": -0.4555199999999994,
"Molecular Weight": 343.3720000000001,
"QED": 0.17039182644616843
} | C14H13N7O2S | ['[4*]CC=C', '[5*]NC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]'] | [['[4*]CC=C', '[5*]NC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]', ['4', '5']]] |
C[S+](C)c1ccc2cc(O)c(O)cc2c1.[Br-] | {
"ESOL (logS)": -1.8633049999999993,
"LogP": -0.5082000000000003,
"Molecular Weight": 301.205,
"QED": 0.5502521636800389
} | C12H13BrO2S | ['C[S+](C)c1ccc2cc(O)c(O)cc2c1', '[Br-]'] | [] |
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCC(=O)O)CN3c2ccccc2)cc1 | {
"ESOL (logS)": -9.585249000000001,
"LogP": 2.8561000000000014,
"Molecular Weight": 520.6300000000002,
"QED": 0.5810879846540785
} | C29H36N4O5 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)N([10*])CN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1... |
O=C(NCCO)c1nc2c(O)nc3cc(Cl)ccc3n2n1 | {
"ESOL (logS)": -3.5336394,
"LogP": 0.35860000000000003,
"Molecular Weight": 307.69700000000006,
"QED": 0.6437181630868591
} | C12H10ClN5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[14*]c1nc2c(O)nc3cc(Cl)ccc3n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(O)nc3cc(Cl)ccc3n2n1', ['6', '14']]] |
O=C(c1ccccc1O)N1CC[C@H]2[C@H](CCC[NH+]2Cc2ccccc2)C1 | {
"ESOL (logS)": -5.2992479999999995,
"LogP": 2.1018,
"Molecular Weight": 351.47,
"QED": 0.8895513459486531
} | C22H27N2O2+ | ['[1*]C([6*])=O', '[16*]c1ccccc1O', '[5*]N1CC[C@H]2[C@H](CCC[NH+]2[5*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2[C@H](CCC[NH+]2[5*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]2[C@H](CCC[NH+]2[5*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCN(CC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12 | {
"ESOL (logS)": -9.601240400000002,
"LogP": 4.1123800000000035,
"Molecular Weight": 395.5550000000001,
"QED": 0.5998026157728381
} | C22H33N7 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc(C)nc2c([16*])c(C)nn12', '[14*]c1cc(C)c([16*])c(C)n1', '[5*]N(C)C'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)nc2c([16*])c(C)nn12', ['5', '14']], ['[5*]N(C)C', '[14*]c1cc(C)c([16*])c(C)n1', ['5', '14']], ['[14*]c1nc(C)nc2c([16*])c(C)nn12', '[14*]c1cc(C)c([16*])c(C)n1', ['16', '16']]] |
CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -8.720419200000002,
"LogP": 3.9231200000000026,
"Molecular Weight": 381.42800000000005,
"QED": 0.4761017377956804
} | C22H23NO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c... |
O=C(CCCCCN1C(=O)c2ccccc2Nc2ccccc21)NO | {
"ESOL (logS)": -8.099655,
"LogP": 3.456200000000001,
"Molecular Weight": 339.39500000000004,
"QED": 0.42759533331018795
} | C19H21N3O3 | ['O=C(CCCCCN1C(=O)c2ccccc2Nc2ccccc21)NO'] | [] |
CC(C)c1nc(CN2C=Nc3ccccc3S2(=O)=O)cs1 | {
"ESOL (logS)": -5.695251400000002,
"LogP": 3.1308000000000025,
"Molecular Weight": 321.4270000000001,
"QED": 0.8722492982068751
} | C14H15N3O2S2 | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1C=Nc2ccccc2S1(=O)=O'] | [['[4*]C[8*]', '[5*]N1C=Nc2ccccc2S1(=O)=O', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
OCC(CO)Nc1ccc2ccc(Cl)c(Cl)c2n1 | {
"ESOL (logS)": -5.5715262,
"LogP": 2.3067,
"Molecular Weight": 287.146,
"QED": 0.807035762306047
} | C12H12Cl2N2O2 | ['[4*]C(CO)CO', '[5*]N[5*]', '[14*]c1ccc2ccc(Cl)c(Cl)c2n1'] | [['[4*]C(CO)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ccc(Cl)c(Cl)c2n1', ['5', '14']]] |
O=C(CNC(=O)c1ccccc1)NCC1(c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -7.7528762,
"LogP": 2.5426,
"Molecular Weight": 344.3610000000001,
"QED": 0.8460771957484267
} | C19H18F2N2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', ['15... |
CCc1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1OC | {
"ESOL (logS)": -6.718663600000002,
"LogP": 3.0704400000000014,
"Molecular Weight": 373.2720000000001,
"QED": 0.8265802153749527
} | C14H17BrN2O3S | ['[8*]CC', '[14*]c1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[14*]c1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1[16*]', ['3', '16']], ['[8*]CC', '[14*]c1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1[16*]', ['8', '14']]] |
CCCNC(=O)Cc1nnc2cc(-c3nc(C(C)C)no3)ccn12 | {
"ESOL (logS)": -7.029913199999999,
"LogP": 1.9713999999999996,
"Molecular Weight": 328.37600000000003,
"QED": 0.742633150008038
} | C16H20N6O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc2cc([16*])ccn12', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnc2cc([16*])ccn12', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nnc2cc([16*])ccn12', ['14', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cccc3nc(N4CCN(C)CC4)c(N4CCN(C)CC4)nc23)cc1 | {
"ESOL (logS)": -7.431899200000004,
"LogP": 2.2426199999999996,
"Molecular Weight": 495.6530000000005,
"QED": 0.5770684905335783
} | C25H33N7O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1nc2cccc([16*])c2nc1[14*]', '[5*]N1CCN(C)CC1', '[5*]N1CCN(C)CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1CCN(C)CC1', '[14*]c1nc2cccc([16*])c2nc1[14*]', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1nc2cccc([16*])c2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cccc([16*])c2nc1[14*]', ['5', '16']]] |
CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1(C)C)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 | {
"ESOL (logS)": -12.218264600000005,
"LogP": 6.627000000000008,
"Molecular Weight": 572.7830000000002,
"QED": 0.20019296928158686
} | C34H52O7 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(C)(C)[C@@H]([15*])CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([15*])[C@@]1(C)CC2', '[3*]O[3*]', '[1*]C(C)=O', '[7*]=CCC[C@H]([8*])C', '[7*]=C(C)C(=O)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(C)(C)[C@@H]([15*])CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([15*])[C@@]1(C)CC2', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(C)(C)[C@@H]([15*])CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([15*])[C@@]1(C)C... |
N#CCCSc1nnc(-c2ccccc2)n1Cc1ccco1 | {
"ESOL (logS)": -8.0714418,
"LogP": 3.5921800000000017,
"Molecular Weight": 310.38200000000006,
"QED": 0.5138773237535513
} | C16H14N4OS | ['[4*]CCC#N', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]CCC#N', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)N(C(=O)CN(C)Cc1ccc(C#N)cc1)c1ccccc1 | {
"ESOL (logS)": -8.2367872,
"LogP": 3.431680000000002,
"Molecular Weight": 321.42400000000004,
"QED": 0.818707697931315
} | C20H23N3O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CCOC(=O)CN(Cc1cc(=O)oc2c(C)c(O)ccc12)C1CC1 | {
"ESOL (logS)": -7.343229200000001,
"LogP": 2.3345200000000004,
"Molecular Weight": 331.3680000000001,
"QED": 0.6463131422598316
} | C18H21NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2c(C)c(O)ccc12', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2c(C)c(O)ccc12', ['8', '16']]] |
CN(C)CCCNC(=O)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -5.9621432,
"LogP": 1.8493999999999997,
"Molecular Weight": 245.32600000000002,
"QED": 0.7897559547839959
} | C14H19N3O | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
COc1cccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)c1 | {
"ESOL (logS)": -7.689176000000002,
"LogP": 3.1114000000000015,
"Molecular Weight": 448.8700000000001,
"QED": 0.4455026269496046
} | C22H17ClN6O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', ['8', '9']], ['[9*]n1nc2c3cc([14*])nn3ccn2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
OCCOc1c(F)cc(F)cc1Br | {
"ESOL (logS)": -4.7528524,
"LogP": 2.0984,
"Molecular Weight": 253.04199999999997,
"QED": 0.8932559430046415
} | C8H7BrF2O2 | ['[4*]CCO', '[3*]O[3*]', '[16*]c1c(F)cc(F)cc1Br'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)cc(F)cc1Br', ['3', '16']]] |
CC1CC(C(=O)C(C#N)c2nc3ccccc3s2)CCO1 | {
"ESOL (logS)": -5.663613000000002,
"LogP": 3.2876800000000017,
"Molecular Weight": 300.3830000000001,
"QED": 0.8722721977918961
} | C16H16N2O2S | ['[15*]C1CCOC(C)C1', '[6*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2s1'] | [['[6*]C(=O)C([8*])C#N', '[15*]C1CCOC(C)C1', ['6', '15']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1cc(NCc2ccccc2)n2ncnc2n1 | {
"ESOL (logS)": -4.435785,
"LogP": 2.0448199999999996,
"Molecular Weight": 239.28200000000004,
"QED": 0.7596036396671243
} | C13H13N5 | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1nnc(SCC(=O)NCCc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -7.192430999999999,
"LogP": 2.2246999999999995,
"Molecular Weight": 328.85,
"QED": 0.7946629409258882
} | C12H13ClN4OS2 | ['[14*]c1nnc(N)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(N)s1', ['11', '14']]] |
Cc1ccc2c(CNC(=O)C3CC3)cc(=O)oc2c1C | {
"ESOL (logS)": -5.0128644,
"LogP": 2.43604,
"Molecular Weight": 271.31600000000003,
"QED": 0.8721807208273167
} | C16H17NO3 | ['[16*]c1cc(=O)oc2c(C)c(C)ccc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2c(C)c(C)ccc12', ['8', '16']]] |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)N(C)C(=O)c3ccc(Cl)cc3Cl)cc2)n1 | {
"ESOL (logS)": -9.002237600000004,
"LogP": 4.5051400000000035,
"Molecular Weight": 508.3870000000002,
"QED": 0.5234496368947971
} | C21H19Cl2N5O4S | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(... |
OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.058178200000001,
"LogP": 3.9631000000000025,
"Molecular Weight": 284.746,
"QED": 0.7645850387468942
} | C16H13ClN2O | ['[7*]=CC([8*])O', '[7*]=Cc1cccc(Cl)c1', '[14*]c1nc2ccccc2[nH]1'] | [['[7*]=CC([8*])O', '[7*]=Cc1cccc(Cl)c1', ['7', '7']], ['[7*]=CC([8*])O', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(C)=O | {
"ESOL (logS)": -6.1147086,
"LogP": 1.9398999999999997,
"Molecular Weight": 303.31800000000004,
"QED": 0.5796685301357545
} | C15H17N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(NNC(C)=O)[nH]1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(NNC(C)=O)[nH]1', ['6', '16']], ['[14*]c1cc([16*])c(NNC(C)=O)[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cn(C)c2ccccc12 | {
"ESOL (logS)": -6.532269800000002,
"LogP": 4.233140000000003,
"Molecular Weight": 344.41800000000006,
"QED": 0.6044501864207078
} | C21H20N4O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
COCCn1cc(NC(=O)N2CCC(CC(N)=O)CC2)cn1 | {
"ESOL (logS)": -6.144838,
"LogP": 0.6488000000000004,
"Molecular Weight": 309.37,
"QED": 0.8049439690182584
} | C14H23N5O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H](N2CCOCC2)C1 | {
"ESOL (logS)": -5.183088200000002,
"LogP": 3.033900000000002,
"Molecular Weight": 357.37600000000015,
"QED": 0.8849489094431396
} | C17H22F3N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCC[C@H]([15*])C1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1.O=C(O)CCC(=O)O | {
"ESOL (logS)": -13.915169600000006,
"LogP": 4.6090000000000035,
"Molecular Weight": 584.7580000000004,
"QED": 0.39362138988798845
} | C32H48N4O6 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])n1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[4*]C(C)C', 'O=C(O)CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15... |
O=C(O)c1ccccc1-c1ccc(CNC(=O)C2CCOCC2)cc1 | {
"ESOL (logS)": -7.263822200000002,
"LogP": 3.0946000000000016,
"Molecular Weight": 339.39100000000013,
"QED": 0.877597059036734
} | C20H21NO4 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2 | {
"ESOL (logS)": -6.311263800000001,
"LogP": 2.0584999999999996,
"Molecular Weight": 442.3240000000002,
"QED": 0.538033712081666
} | C26H27BN2O4 | ['[8*]CN', '[5*]N1CCC2(CC1)COc1ccc([16*])cc12', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1cccc(B(O)O)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)COc1ccc([16*])cc12', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CN', '[5*]N1CCC2(CC1)COc1ccc([16*])cc12', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc(B(O)O)c1', ['16', '16']]] |
C=CCn1nnnc1SCC(=O)c1cc(C)n(CC)c1C | {
"ESOL (logS)": -7.883097599999999,
"LogP": 2.27234,
"Molecular Weight": 305.4070000000001,
"QED": 0.44586705830581774
} | C14H19N5OS | ['[8*]CC=C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]CC'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC=C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCC(CC)Sc1nc2cc(C#N)c(N3CCNCC3)cc2[nH]1 | {
"ESOL (logS)": -7.089407000000001,
"LogP": 3.124880000000001,
"Molecular Weight": 329.47300000000007,
"QED": 0.8250358872107385
} | C17H23N5S | ['[4*]C(CC)CC', '[11*]S[11*]', '[14*]c1nc2cc(C#N)c([16*])cc2[nH]1', '[5*]N1CCNCC1'] | [['[4*]C(CC)CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCNCC1', '[14*]c1nc2cc(C#N)c([16*])cc2[nH]1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(C#N)c([16*])cc2[nH]1', ['11', '14']]] |
Cc1cc(OCC(=O)NNC(=O)c2cccs2)ccc1Br | {
"ESOL (logS)": -6.3684706,
"LogP": 2.659020000000001,
"Molecular Weight": 369.24,
"QED": 0.8147383691850244
} | C14H13BrN2O3S | ['[16*]c1ccc(Br)c(C)c1', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)c(C)c1', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(C)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -4.5422926000000015,
"LogP": 2.8937000000000017,
"Molecular Weight": 268.268,
"QED": 0.6702185848696658
} | C16H12O4 | ['[6*]C(=O)C(C)C', '[14*]c1cc2c(o1)C(=O)c1ccccc1C2=O'] | [['[6*]C(=O)C(C)C', '[14*]c1cc2c(o1)C(=O)c1ccccc1C2=O', ['6', '14']]] |
CN1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 | {
"ESOL (logS)": -6.543448600000003,
"LogP": 4.974900000000003,
"Molecular Weight": 358.26800000000003,
"QED": 0.7063787969492714
} | C20H17Cl2NO | ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccccc1Cl', '[7*]=Cc1ccccc1Cl'] | [['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccccc1Cl', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CC2(CO)CCC2)C1 | {
"ESOL (logS)": -7.083654800000002,
"LogP": 2.749100000000001,
"Molecular Weight": 345.43900000000014,
"QED": 0.891411810049022
} | C20H27NO4 | ['[10*]N1CC([15*])(C)CCC1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CO'] | [['[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(C)N(CC(N)=O)C(=O)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -4.6500854,
"LogP": 0.8987999999999996,
"Molecular Weight": 260.297,
"QED": 0.8549766708657094
} | C13H16N4O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
O=S(=O)(NCCc1cccnc1)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -6.5345098,
"LogP": 2.0164,
"Molecular Weight": 331.319,
"QED": 0.9097078986488188
} | C13H12F3N3O2S | ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@@H](CCSC)C(=O)O | {
"ESOL (logS)": -25.199879699999993,
"LogP": -1.7098300000000055,
"Molecular Weight": 960.1729999999998,
"QED": 0.023564018643002713
} | C43H69N13O10S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[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(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N([5*])C'... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['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(... |
CNC(=O)OC1/C(C)=C\C(C)C(O)C(OC)CC(C)CC2=C(OC)C(=O)C=C(C2=O)N(C)C(=O)/C(C)=C/C=C\C1OC | {
"ESOL (logS)": -7.621046600000003,
"LogP": 3.011300000000001,
"Molecular Weight": 588.6980000000004,
"QED": 0.37455490185161583
} | C31H44N2O9 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1/C=C\\C=C(/C)C(=O)N(C)C2=CC(=O)C(OC)=C(CC(C)CC([15*])C(O)C(C)/C=C(/C)C1[15*])C2=O', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[15*]C1/C=C\\C=C(/C)C(=O)N(C)C2=CC(=O)C(OC)=C(CC(C)CC([15*])C(O)C(C)/C=C(/C)C1[15*])C2=O', ['3', '15']], ['[3*]OC', '[15*]C1/C=C\\C=C(/C)C(=O)N(C)C2=CC(=O)C(OC)=C(CC(C)CC([15*])C(O)C(C)/C=C(/C)C1[15*])C2=O', ['3', '15']... |
CCOCCOc1cccc(C(=O)Nc2ccc(Cl)c(N)c2)c1 | {
"ESOL (logS)": -8.961352600000001,
"LogP": 3.589800000000001,
"Molecular Weight": 334.80300000000005,
"QED": 0.5991663767647264
} | C17H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[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*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16'... |
CCOC(=O)/C(C)=C\[C@@]1(C)O[C@@H](C)[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -6.4146266,
"LogP": 1.9266999999999999,
"Molecular Weight": 342.3880000000001,
"QED": 0.4283375559657367
} | C17H26O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=C[C@@]1(C)O[C@@H](C)[C@]([15*])(C)[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=C[C@@]1(C)O[C@@H](C)[C@]([15*])(C)[C@@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C[C@@]1(C)O[C@@H](C)[C@]([15*])(C)[C@@H]1[15*]', ... |
C[C@@H]1C2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | {
"ESOL (logS)": -7.798660000000007,
"LogP": 7.297700000000008,
"Molecular Weight": 454.69500000000033,
"QED": 0.42296648008569204
} | C30H46O3 | ['[15*][C@]12CC[C@@H](C)[C@H](C)C1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C)[C@H](C)C1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCC(C)(CNC(=O)C(NC(C)=O)C(C)C)N1CCOCC1 | {
"ESOL (logS)": -7.048786400000001,
"LogP": 0.7642000000000009,
"Molecular Weight": 313.4420000000001,
"QED": 0.728024124667138
} | C16H31N3O3 | ['[4*]CC([4*])(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)CC', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']]] |
O=S(=O)(NCC(O)Cc1ccccc1)c1ccccc1F | {
"ESOL (logS)": -6.9438324,
"LogP": 1.7075999999999996,
"Molecular Weight": 309.362,
"QED": 0.8534663298639374
} | C15H16FNO3S | ['[12*]S(=O)(=O)c1ccccc1F', '[5*]N[5*]', '[4*]CC(O)C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(OC(=O)c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.692911600000001,
"LogP": 3.482400000000002,
"Molecular Weight": 327.258,
"QED": 0.8730491530684297
} | C15H12F3NO4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)n(CC(=O)NNC(=O)CCSc2ccccc2Cl)n1 | {
"ESOL (logS)": -7.6569970000000005,
"LogP": 2.4831400000000006,
"Molecular Weight": 366.8740000000001,
"QED": 0.6079786591403606
} | C16H19ClN4O2S | ['[9*]n1nc(C)cc1C', '[4*]CCC(=O)NNC(=O)C[8*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[4*]CCC(=O)NNC(=O)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC(=O)NNC(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
COC1=CC(=O)c2nc(-c3ccc(-c4ccccc4)cc3)ccc2C1=O | {
"ESOL (logS)": -6.6371562000000015,
"LogP": 4.324900000000003,
"Molecular Weight": 341.3660000000001,
"QED": 0.7115856304158399
} | C22H15NO3 | ['[14*]c1ccc2c(n1)C(=O)C=C(OC)C2=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[14*]c1ccc2c(n1)C(=O)C=C(OC)C2=O', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nc(COc2ccc([C@@H]3NC(=O)c4cc(Cl)ccc4N3)cc2)no1 | {
"ESOL (logS)": -6.753582800000001,
"LogP": 3.464520000000001,
"Molecular Weight": 370.79600000000005,
"QED": 0.7306138529603378
} | C18H15ClN4O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*][C@@H]1NC(=O)c2cc(Cl)ccc2N1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[13*][C@@H]1NC(=O)c2cc(Cl)ccc2N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -5.629285000000001,
"LogP": 1.3843,
"Molecular Weight": 411.48000000000025,
"QED": 0.294927728199892
} | C18H25N3O6S | ['[5*]N1CCN(C(S)=NCCC)CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', 'O=C(O)C(=O)O'] | [['[4*]C[8*]', '[5*]N1CCN(C(S)=NCCC)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCCN1C=CC=C/C1=C\c1sc2ccccc2[n+]1CC | {
"ESOL (logS)": -8.322314800000004,
"LogP": 4.735200000000005,
"Molecular Weight": 311.47400000000005,
"QED": 0.7237550064557358
} | C19H23N2S+ | ['[4*]CCCC', '[5*]N1C=CC=CC1=[7*]', '[7*]=Cc1sc2ccccc2[n+]1CC'] | [['[4*]CCCC', '[5*]N1C=CC=CC1=[7*]', ['4', '5']], ['[5*]N1C=CC=CC1=[7*]', '[7*]=Cc1sc2ccccc2[n+]1CC', ['7', '7']]] |
CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N | {
"ESOL (logS)": -13.544945400000003,
"LogP": 7.155200000000007,
"Molecular Weight": 613.737,
"QED": 0.16102777421844494
} | C38H36FN5O2 | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2nc(N)c([16*])cc2c1', '[16*]c1ccc(C#Cc2ccccc2[16*])nc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#Cc2ccccc2[16*])nc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['8', '16']], ['... |
CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](OC(=O)/C=C(\C)CCC=C(C)C)[C@H](OC(=O)C(C)CC)[C@]5(CO)[C@H](O)[C@H](O)[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O | {
"ESOL (logS)": -23.09133020000001,
"LogP": 3.327800000000009,
"Molecular Weight": 1267.5510000000006,
"QED": 0.01960162736583057
} | C66H106O23 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@]2([15*])[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([15*])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](... |
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -15.343017399999995,
"LogP": -4.326600000000006,
"Molecular Weight": 797.8669999999998,
"QED": 0.0606175382512707
} | C37H51N9O11 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5... |
CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1cccc(OC(C)C)c13 | {
"ESOL (logS)": -8.104724400000002,
"LogP": 3.8902000000000037,
"Molecular Weight": 383.5320000000001,
"QED": 0.7732347550226176
} | C24H33NO3 | ['[3*]OC', '[5*]N1CC[C@]23CC(=O)CC[C@@]2([15*])[C@H]1Cc1cccc([16*])c13', '[4*]C[8*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[5*]N1CC[C@]23CC(=O)CC[C@@]2([15*])[C@H]1Cc1cccc([16*])c13', ['3', '15']], ['[3*]O[3*]', '[5*]N1CC[C@]23CC(=O)CC[C@@]2([15*])[C@H]1Cc1cccc([16*])c13', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@]23CC(=O)CC[C@@]2([15*])[C@H]1Cc1cccc([16*])c13', ['4', '5']], ['[4*]C[8*]',... |
CC(c1ccccc1)n1ccc(NC(=O)N2CCN(CCO)CC2)n1 | {
"ESOL (logS)": -6.2368182,
"LogP": 1.6341999999999997,
"Molecular Weight": 343.43100000000015,
"QED": 0.8654503556865749
} | C18H25N5O2 | ['[8*]C([8*])C', '[16*]c1ccccc1', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]C([8*])C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnccc1CNC(=O)CC1C(=O)NCCN1CC(C)(C)C | {
"ESOL (logS)": -5.988154200000001,
"LogP": 1.2428200000000003,
"Molecular Weight": 332.4480000000001,
"QED": 0.8507704182625196
} | C18H28N4O2 | ['[16*]c1ccncc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]CC(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccncc1C', ['8', '16']]] |
CC(=O)c1ccccc1NC(=O)CCC1CCCC1 | {
"ESOL (logS)": -7.3427668000000015,
"LogP": 3.7981000000000025,
"Molecular Weight": 259.34899999999993,
"QED": 0.8174599832516022
} | C16H21NO2 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 | {
"ESOL (logS)": -13.006062600000003,
"LogP": 4.763600000000004,
"Molecular Weight": 390.483,
"QED": 0.46184292403388194
} | C24H26N2O3 | ['[8*]CC([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[8*]CC([8*])CC(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2nc3cc(/C(C)=N/O)ccc3[nH]2)c(OC)c1OC | {
"ESOL (logS)": -7.304432400000001,
"LogP": 3.453900000000001,
"Molecular Weight": 341.36700000000013,
"QED": 0.4213925865830201
} | C18H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[14*]c1nc2cc(/C(C)=N/O)ccc2[nH]1', '[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']], ['[14*]c1nc2cc(/C(C)=N/O)ccc2[nH]1', '[16*]c1ccc([16*])c([16*])c1[16*]', ['14', '16']]] |
O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -9.148710600000003,
"LogP": 5.424400000000003,
"Molecular Weight": 438.60300000000007,
"QED": 0.3326061852793175
} | C21H18N4OS3 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncnc2sc3c(c12)CCCC3', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ncnc2sc3c(c12)CCCC3', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cccc2c1CCCC2 | {
"ESOL (logS)": -5.220817000000001,
"LogP": 2.2073,
"Molecular Weight": 349.3900000000002,
"QED": 0.7602805362315527
} | C20H19N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
CCN(CC(C)C(=O)OC)C(=O)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -7.9985018000000006,
"LogP": 3.2178000000000013,
"Molecular Weight": 315.369,
"QED": 0.7680035939307872
} | C18H21NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C(C)C[4*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
CCC(C(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -5.9541454,
"LogP": 3.541100000000002,
"Molecular Weight": 300.20199999999994,
"QED": 0.8675293707543565
} | C11H10F6N2O | ['[1*]C(=O)C(CC)(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C(CC)(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
COC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1 | {
"ESOL (logS)": -10.111131400000005,
"LogP": 4.928400000000005,
"Molecular Weight": 503.5870000000003,
"QED": 0.558518912182067
} | C23H32F3N3O4S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc21', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc21', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc21', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cc(NC(=O)CSc2nc(N)c3c(C)c(C)sc3n2)on1 | {
"ESOL (logS)": -6.144597000000001,
"LogP": 2.917560000000001,
"Molecular Weight": 349.44100000000003,
"QED": 0.550606560924617
} | C14H15N5O2S2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)c2c(C)c(C)sc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(N)c2c(C)c(C)sc2n1', ['11', '14']]] |
COCCCOc1ccccc1NC(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -8.646493000000001,
"LogP": 3.225880000000002,
"Molecular Weight": 310.35300000000007,
"QED": 0.7970208313552717
} | C18H18N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 | {
"ESOL (logS)": -8.962963400000003,
"LogP": 3.884400000000003,
"Molecular Weight": 392.5470000000003,
"QED": 0.553109953040277
} | C24H32N4O | ['[4*]CC', '[5*]N1CCN(/C(=N\\c2ccccc2)c2ccc([16*])cc2)CC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN(/C(=N\\c2ccccc2)c2ccc([16*])cc2)CC1', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCN(/C(=N\\c2ccccc2)c2ccc([16*])cc2)CC1', ['6', '16']]] |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.852889800000002,
"LogP": 5.316700000000003,
"Molecular Weight": 443.12400000000014,
"QED": 0.4659234627598113
} | C18H14BrCl2NO3 | ['[1*]C(=O)CCC(=O)CC([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CCC(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C(=O)CCC(=O)CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
N=C(N)N1CC2C3CCC(C4CC34)C2C1 | {
"ESOL (logS)": -1.6102660999999994,
"LogP": 1.10377,
"Molecular Weight": 205.30499999999998,
"QED": 0.45948412185446486
} | C12H19N3 | ['N=C(N)N1CC2C3CCC(C4CC34)C2C1'] | [] |
Cc1csc(C(O)(CC(=O)Nc2cccnc2)C(F)(F)F)n1 | {
"ESOL (logS)": -6.046066400000001,
"LogP": 2.6252200000000006,
"Molecular Weight": 331.319,
"QED": 0.903004358316502
} | C13H12F3N3O2S | ['[14*]c1nc(C)cs1', '[1*]C(=O)CC([8*])(O)C(F)(F)F', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1nc(C)cs1', ['8', '14']]] |
COc1ccc2c(CC(=O)N(C)CCOc3ccccc3)coc2c1 | {
"ESOL (logS)": -9.078643200000002,
"LogP": 3.5213000000000028,
"Molecular Weight": 339.391,
"QED": 0.6607801138158998
} | C20H21NO4 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
COCCn1c(C(C)=O)nc2ccc(Cl)cc21 | {
"ESOL (logS)": -5.7021272,
"LogP": 2.5387000000000004,
"Molecular Weight": 252.701,
"QED": 0.7857761237071634
} | C12H13ClN2O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccc(Cl)cc21', '[6*]C(C)=O'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[6*]C(C)=O', '[9*]n1c([14*])nc2ccc(Cl)cc21', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccc(Cl)cc21', ['8', '9']]] |
Cc1ccc(SCCC(=O)Nc2c3c(nn2C)CCC3)cc1 | {
"ESOL (logS)": -7.268756000000002,
"LogP": 3.3381200000000018,
"Molecular Weight": 315.4420000000001,
"QED": 0.8609170517261138
} | C17H21N3OS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1c2c(nn1C)CCC2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1c2c(nn1C)CCC2', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3cccc(F)c3)CC2)n1 | {
"ESOL (logS)": -9.806479600000003,
"LogP": 3.605800000000003,
"Molecular Weight": 469.4880000000001,
"QED": 0.49244623871008514
} | C25H25F2N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([8*])[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['... |
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc([S+](C)[O-])cc3)ccc12 | {
"ESOL (logS)": -4.9017354000000015,
"LogP": 2.8886200000000013,
"Molecular Weight": 337.40400000000005,
"QED": 0.571666802862916
} | C18H15N3O2S | ['[16*]c1ccc2c(C)cc3n[nH]c(=O)n3c2c1', '[16*]c1ccc([S+](C)[O-])cc1'] | [['[16*]c1ccc2c(C)cc3n[nH]c(=O)n3c2c1', '[16*]c1ccc([S+](C)[O-])cc1', ['16', '16']]] |
O=S(=O)(Nc1cn[nH]c1)c1ccc(OC2CCCC2)cc1 | {
"ESOL (logS)": -6.6448220000000005,
"LogP": 2.5319000000000003,
"Molecular Weight": 307.37500000000006,
"QED": 0.8887412428314377
} | C14H17N3O3S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
Brc1cccc(CNc2ncn[nH]2)c1 | {
"ESOL (logS)": -4.6721976,
"LogP": 2.1792999999999996,
"Molecular Weight": 253.103,
"QED": 0.8809278943376879
} | C9H9BrN4 | ['[16*]c1cccc(Br)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncn[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncn[nH]1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.