smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CCCc1nc(-c2ccco2)no1)NC1CCCCC1 | {
"ESOL (logS)": -7.7186004000000015,
"LogP": 3.1012000000000013,
"Molecular Weight": 303.3620000000002,
"QED": 0.886438608913349
} | C16H21N3O3 | ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
Cc1cnc2c(n1)C(N)=NS(=O)(=O)N2C | {
"ESOL (logS)": -0.3394434,
"LogP": -0.8150799999999998,
"Molecular Weight": 227.249,
"QED": 0.6238645434947219
} | C7H9N5O2S | ['Cc1cnc2c(n1)C(N)=NS(=O)(=O)N2C'] | [] |
CNc1ncc2c(n1)CN(CCc1ccccc1F)C2=O | {
"ESOL (logS)": -5.414339,
"LogP": 1.8558999999999999,
"Molecular Weight": 286.31,
"QED": 0.9316988504274205
} | C15H15FN4O | ['[5*]NC', '[10*]N1Cc2nc([14*])ncc2C1=O', '[8*]CC[8*]', '[16*]c1ccccc1F'] | [['[5*]NC', '[10*]N1Cc2nc([14*])ncc2C1=O', ['5', '14']], ['[8*]CC[8*]', '[10*]N1Cc2nc([14*])ncc2C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CN(CCOc1ccccc1)C(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -6.7868738,
"LogP": 2.7092800000000006,
"Molecular Weight": 280.327,
"QED": 0.8458209644944714
} | C17H16N2O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)C(C)C(=O)NCC(F)(F)F)cc1C | {
"ESOL (logS)": -5.8914914000000005,
"LogP": 2.14414,
"Molecular Weight": 323.336,
"QED": 0.9232578305159462
} | C13H16F3NO3S | ['[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
Cc1nc2c3ccccc3nc(SCC#N)n2n1 | {
"ESOL (logS)": -3.8939052,
"LogP": 2.2016,
"Molecular Weight": 255.30599999999995,
"QED": 0.5184784430102632
} | C12H9N5S | ['[14*]c1nc2ccccc2c2nc(C)nn12', '[11*]S[11*]', '[4*]CC#N'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2c2nc(C)nn12', ['11', '14']]] |
CCC(=O)n1nc(-c2ccc(OC)cc2)nc1N | {
"ESOL (logS)": -4.124117,
"LogP": 1.5860999999999998,
"Molecular Weight": 246.26999999999998,
"QED": 0.8886031591262417
} | C12H14N4O2 | ['[14*]c1nc(N)n(C(=O)CC)n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc(N)n(C(=O)CC)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-n2nc(C(=O)NCCc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1 | {
"ESOL (logS)": -10.785600200000005,
"LogP": 3.875700000000003,
"Molecular Weight": 512.5660000000004,
"QED": 0.33908767645300253
} | C29H28N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c2c3ccccc3n(C)c2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c3ccccc3n(C)c2c1=O', ['6', '14']], ['... |
CC(=O)n1cc(NC(=O)N2C[C@@](F)(CN)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 | {
"ESOL (logS)": -8.457014400000002,
"LogP": 3.683500000000002,
"Molecular Weight": 503.9370000000001,
"QED": 0.49306846022749956
} | C24H24ClF2N5O3 | ['[16*]c1cn(C(C)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@]([15*])(F)C[C@H]1[13*]', '[8*]CN', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@]([15*])(F)C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn(C(C)=O)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C[C@]([15*])(F)C[C@H]1[13*]', ['6', '13'... |
Cc1nc(C)n(CC2CN(Cc3cc(C#N)ccc3F)CCO2)n1 | {
"ESOL (logS)": -5.5843834,
"LogP": 1.8067199999999999,
"Molecular Weight": 329.3790000000001,
"QED": 0.8556442641264413
} | C17H20FN5O | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
Cc1cc(NC(=O)C2CC2)sc1C(=O)OCC(=O)c1ccc[nH]1 | {
"ESOL (logS)": -7.625638799999999,
"LogP": 2.7728200000000003,
"Molecular Weight": 332.381,
"QED": 0.6287267484360232
} | C16H16N2O4S | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[4*]CC([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[15... |
N#CC(C#N)Cc1ccc2c(c1)CCCN2CCO | {
"ESOL (logS)": -5.084527,
"LogP": 1.63736,
"Molecular Weight": 255.32099999999994,
"QED": 0.8874126862433348
} | C15H17N3O | ['[8*]CC(C#N)C#N', '[5*]N1CCCc2cc([16*])ccc21', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCCc2cc([16*])ccc21', ['4', '5']], ['[8*]CC(C#N)C#N', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
O=C1COc2ccc(F)cc2N1Cc1noc(C2CCCO2)n1 | {
"ESOL (logS)": -4.894664400000001,
"LogP": 1.9857999999999998,
"Molecular Weight": 319.29200000000014,
"QED": 0.8607426408858881
} | C15H14FN3O4 | ['[8*]CN1C(=O)COc2ccc(F)cc21', '[14*]c1noc([14*])n1', '[13*]C1CCCO1'] | [['[8*]CN1C(=O)COc2ccc(F)cc21', '[14*]c1noc([14*])n1', ['8', '14']], ['[13*]C1CCCO1', '[14*]c1noc([14*])n1', ['13', '14']]] |
O=C(Cc1csc(-c2ccccn2)n1)Oc1cccc(F)c1 | {
"ESOL (logS)": -6.619063200000001,
"LogP": 3.492300000000002,
"Molecular Weight": 314.341,
"QED": 0.5462209620064885
} | C16H11FN2O2S | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -9.9382376,
"LogP": 1.9515999999999998,
"Molecular Weight": 441.40800000000013,
"QED": 0.5915187451600474
} | C19H17F2NO7S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(=O)Nc2ccccc21 | {
"ESOL (logS)": -7.273630200000003,
"LogP": 4.680620000000003,
"Molecular Weight": 450.45800000000014,
"QED": 0.3603496624264114
} | C25H18N6O3 | ['[9*]n1nc(C)c2c1N=C1C(=O)Nc3ccccc3N1C2c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c2c1N=C1C(=O)Nc3ccccc3N1C2c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1', ['9', '16']]] |
CCOc1cc(OC)ccc1CNc1cc(C)on1 | {
"ESOL (logS)": -7.4018404,
"LogP": 3.0024200000000008,
"Molecular Weight": 262.30899999999997,
"QED": 0.866848549457307
} | C14H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1nc(-c2ccncc2)nc(Nc2cn[nH]c2)c1C | {
"ESOL (logS)": -4.9010578,
"LogP": 2.622140000000001,
"Molecular Weight": 266.30800000000005,
"QED": 0.7614185270990559
} | C14H14N6 | ['[14*]c1nc([14*])c(C)c(C)n1', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c(C)c(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[14*]c1nc([14*])c(C)c(C)n1', '[16*]c1ccncc1', ['14', '16']]] |
CCn1cnnc1CNC(=O)c1ccc(S(C)=O)cc1 | {
"ESOL (logS)": -5.5648588,
"LogP": 0.9653999999999996,
"Molecular Weight": 292.36400000000003,
"QED": 0.8904072124338822
} | C13H16N4O2S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
N#Cc1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1 | {
"ESOL (logS)": -5.187593400000001,
"LogP": 1.2886800000000003,
"Molecular Weight": 307.37500000000006,
"QED": 0.8366683822416051
} | C14H17N3O3S | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C1CC1'] | [['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C1CC1', ['5', '12']]] |
CCn1c(SCC(=O)N[C@H](C)c2ccccc2Br)nnc1-c1ccco1 | {
"ESOL (logS)": -9.959851400000002,
"LogP": 4.290000000000003,
"Molecular Weight": 435.3470000000001,
"QED": 0.5609117837696996
} | C18H19BrN4O2S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1Br', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1Br', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*... |
CCNC(=O)c1c(C)nc2ccccn12 | {
"ESOL (logS)": -3.1933436000000004,
"LogP": 1.3924200000000002,
"Molecular Weight": 203.245,
"QED": 0.8013566354788065
} | C11H13N3O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12', ['6', '14']]] |
O=C1Nc2ccc(-c3ccccc3)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | {
"ESOL (logS)": -7.805564600000004,
"LogP": 6.076900000000003,
"Molecular Weight": 471.1480000000001,
"QED": 0.4458105744497689
} | C21H13Br2NO2 | ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[16*]c1ccccc1', '[7*]=Cc1cc(Br)c(O)c(Br)c1'] | [['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1cc(Br)c(O)c(Br)c1', ['7', '7']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[16*]c1ccccc1', ['16', '16']]] |
NC(CO)(CO)CCc1ccc(CCc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 | {
"ESOL (logS)": -11.569032400000001,
"LogP": 3.4566000000000026,
"Molecular Weight": 421.5120000000001,
"QED": 0.43797747815301824
} | C26H28FNO3 | ['[8*]CCC(N)(CO)CO', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CCC(N)(CO)CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21 | {
"ESOL (logS)": -11.837695800000006,
"LogP": 6.395500000000007,
"Molecular Weight": 513.6340000000005,
"QED": 0.3646514869534353
} | C32H35NO5 | ['[3*]OC', '[13*][C@@H]1Oc2cc([16*])ccc2C2=C1c1ccc([16*])cc1OCC2', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[13*][C@@H]1Oc2cc([16*])ccc2C2=C1c1ccc([16*])cc1OCC2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[13*][C@@H]1Oc2cc([16*])ccc2C2=C1c1ccc([16*])cc1OCC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[13*][C@@H]1Oc2cc(... |
COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)CC2=O | {
"ESOL (logS)": -7.438375600000002,
"LogP": 3.427500000000002,
"Molecular Weight": 344.3630000000001,
"QED": 0.8280086952320878
} | C19H20O6 | ['[3*]OC', '[13*][C@H]1CC(=O)c2ccc([16*])cc2O1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[13*][C@H]1CC(=O)c2ccc([16*])cc2O1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[13*][C@H]1CC(=O)c2ccc([16*])cc2O1', '[16*]c1cc([16*])c([16*])c([... |
CC(C)c1nnc2sc(-c3ccc(-n4ccnc4)nc3)nn12 | {
"ESOL (logS)": -5.0733657999999995,
"LogP": 2.5568999999999997,
"Molecular Weight": 311.374,
"QED": 0.5811148113421478
} | C14H13N7S | ['[8*]C(C)C', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[8*]C(C)C', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... |
Cc1cc(SCC(=O)Nc2ccnn2C2CCCC2)nc2c(C)cccc12 | {
"ESOL (logS)": -8.586450600000003,
"LogP": 4.894040000000004,
"Molecular Weight": 380.51700000000017,
"QED": 0.6400736845112914
} | C21H24N4OS | ['[14*]c1cc(C)c2cccc(C)c2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[14*]c1cc(C)c2cccc(C)c2n1', ['11', '14']]] |
O=C(NCC1CCCO1)C1CN(c2nc3c(F)cccc3s2)C1 | {
"ESOL (logS)": -5.8485888,
"LogP": 2.1667999999999994,
"Molecular Weight": 335.40400000000005,
"QED": 0.930325062740232
} | C16H18FN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N1CC([15*])C1', '[14*]c1nc2c(F)cccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[14*]c1nc2c(F)cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(OC(=O)C1CCCCN1S(C)(=O)=O)c1ccccn1 | {
"ESOL (logS)": -5.3517612,
"LogP": 1.4999000000000002,
"Molecular Weight": 312.39099999999996,
"QED": 0.7874938217187676
} | C14H20N2O4S | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
Cc1nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1 | {
"ESOL (logS)": -10.009442400000003,
"LogP": 6.834520000000005,
"Molecular Weight": 542.854,
"QED": 0.2946194756513356
} | C26H22Cl3N5O2 | ['[14*]c1n[nH]c(C)n1', '[1*]C([6*])=O', '[5*]N[C@@H]1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[C@@H]1CC(C)(C)Oc2nc([14*])c([16*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(C)n1', ['6', '14']], ['[5*]N[C@@H]1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']], ['[5*]N[C@@H]1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CC1Oc2ccc(NC(=O)c3ccc(-n4cccn4)cc3)cc2NC1=O | {
"ESOL (logS)": -5.5495643999999995,
"LogP": 2.8440000000000003,
"Molecular Weight": 348.3620000000001,
"QED": 0.7620973756051673
} | C19H16N4O3 | ['[16*]c1ccc2c(c1)NC(=O)C(C)O2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCS(=O)(=O)NCCC1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -8.2772616,
"LogP": 2.2583,
"Molecular Weight": 338.473,
"QED": 0.829122935811906
} | C17H26N2O3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(=O)c1cccc(OCC(=O)Nc2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -6.3407610000000005,
"LogP": 2.24664,
"Molecular Weight": 287.319,
"QED": 0.826002759391707
} | C15H17N3O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)C1CC1 | {
"ESOL (logS)": -5.008604399999999,
"LogP": 2.3342,
"Molecular Weight": 270.33199999999994,
"QED": 0.9161122094936396
} | C16H18N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', '[1*]C([6*])=O', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc(N)n2)cc1 | {
"ESOL (logS)": -8.040306800000003,
"LogP": 3.449200000000002,
"Molecular Weight": 460.5340000000003,
"QED": 0.6224635200087113
} | C26H28N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1cc([14*])nc(N)n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[8*]C[8*]', '[14*]c1cc([14*])nc(N)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])nc(N)n1', '[5*]N1CCC([15*])CC1', [... |
COCCN(CCOC)C(=O)c1ccc(Cn2nc(C)cc2C)cc1 | {
"ESOL (logS)": -9.7501878,
"LogP": 2.28324,
"Molecular Weight": 345.4430000000001,
"QED": 0.6996070592886323
} | C19H27N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']... |
O=c1oc2cccnc2n1CCSc1ccccn1 | {
"ESOL (logS)": -5.4699494,
"LogP": 2.1768,
"Molecular Weight": 273.31699999999995,
"QED": 0.6817572880745133
} | C13H11N3O2S | ['[9*]n1c(=O)oc2cccnc21', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2cccnc21', ['8', '9']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)CC1CCCC1)C2 | {
"ESOL (logS)": -6.158593200000002,
"LogP": 3.613400000000002,
"Molecular Weight": 336.47600000000017,
"QED": 0.8562499295067878
} | C19H32N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[5*]N1C2CCC1CC([15*])C2', ['5', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1ccc(N2CCOC(C(O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1 | {
"ESOL (logS)": -5.895737000000001,
"LogP": 1.85682,
"Molecular Weight": 406.44200000000023,
"QED": 0.6087200823340164
} | C22H22N4O4 | ['[16*]c1ccc(C)cc1', '[10*]N1CCOC([13*])C1=O', '[1*]C(=O)C([8*])O', '[5*]N[5*]', '[16*]c1ccc2c(N)nccc2c1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(N)nccc2c1', ['5', '16']], ['[1*]C(=O)C([8*])O', '[10*]N1CCOC([13*])C1=O', ['8', '13']], ['[10*]N1CCOC([13*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CCc1cnc(CN(C)C(=O)c2csc(-c3cnccn3)n2)s1 | {
"ESOL (logS)": -7.041264600000002,
"LogP": 2.8912000000000013,
"Molecular Weight": 345.45300000000003,
"QED": 0.710847001253983
} | C15H15N5OS2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CC(C)OC(=O)Cn1c(=O)oc2cccc(N)c21 | {
"ESOL (logS)": -3.8604038,
"LogP": 1.1283,
"Molecular Weight": 250.254,
"QED": 0.6512945614203208
} | C12H14N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cccc(N)c21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cccc(N)c21', ['8', '9']]] |
O=C(O)c1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O | {
"ESOL (logS)": -3.9172106000000007,
"LogP": 2.7142,
"Molecular Weight": 326.333,
"QED": 0.7165217790996017
} | C16H10N2O4S | ['[6*]C(=O)O', '[16*]c1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O'] | [['[6*]C(=O)O', '[16*]c1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O', ['6', '16']]] |
CC(C)NC(=O)C1CCCC(NC(=O)N(C)C(C)C)C1 | {
"ESOL (logS)": -5.6285272,
"LogP": 2.1195999999999993,
"Molecular Weight": 283.41600000000005,
"QED": 0.8299320907295847
} | C15H29N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '... |
Cc1csc(C(=O)NN)c1N(C)C | {
"ESOL (logS)": -2.6169224,
"LogP": 0.7260200000000003,
"Molecular Weight": 199.27899999999997,
"QED": 0.4191296412537791
} | C8H13N3OS | ['[14*]c1scc(C)c1[16*]', '[6*]C(=O)NN', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1scc(C)c1[16*]', ['5', '16']], ['[6*]C(=O)NN', '[14*]c1scc(C)c1[16*]', ['6', '14']]] |
COc1cc(C(=O)NCc2ccc(Cl)cc2F)ccc1-c1cn[nH]c1 | {
"ESOL (logS)": -7.8395996000000014,
"LogP": 3.807800000000002,
"Molecular Weight": 359.78800000000007,
"QED": 0.7276110358102448
} | C18H15ClFN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1F', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1F', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
CSc1ccc(/C=C/C(=O)Nc2nonc2C)cc1 | {
"ESOL (logS)": -5.844711200000001,
"LogP": 2.7518200000000013,
"Molecular Weight": 275.33299999999997,
"QED": 0.6860970607320797
} | C13H13N3O2S | ['[11*]SC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1nonc1C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1C', ['5', '14']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[11*]SC', '[7*]=Cc1ccc([16*])cc1', ['11', '16']]] |
Nc1ccc(NCCOCCO)cc1C(F)(F)F | {
"ESOL (logS)": -6.532623399999999,
"LogP": 1.7083999999999997,
"Molecular Weight": 264.24699999999996,
"QED": 0.5402397714380485
} | C11H15F3N2O2 | ['[16*]c1ccc(N)c([16*])c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(N)c([16*])c1', ['8', '16']]] |
COc1ccc(C(C)C)cc1CN1C(=O)Cc2cc(N)ccc21 | {
"ESOL (logS)": -6.659224400000001,
"LogP": 3.4901000000000018,
"Molecular Weight": 310.39700000000005,
"QED": 0.8795201783448433
} | C19H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[8*]CN1C(=O)Cc2cc(N)ccc21'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CN1C(=O)Cc2cc(N)ccc21', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCN(CCC(=O)OC)C(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -6.5314248,
"LogP": 2.458,
"Molecular Weight": 275.30400000000003,
"QED": 0.786384343232735
} | C15H17NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C(=O)CC[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)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
Cc1csc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)n1 | {
"ESOL (logS)": -7.2594144000000025,
"LogP": 3.112720000000002,
"Molecular Weight": 347.48400000000015,
"QED": 0.8595727088183213
} | C18H25N3O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
COc1cnc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)nc32)s1 | {
"ESOL (logS)": -5.359613200000001,
"LogP": 1.2255,
"Molecular Weight": 405.4110000000002,
"QED": 0.6642165794481951
} | C17H16FN5O4S | ['[3*]OC', '[14*]c1cnc([14*])s1', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[6*]C(=O)O', '[5*]N1CCC(N)C1'] | [['[3*]OC', '[14*]c1cnc([14*])s1', ['3', '14']], ['[5*]N1CCC(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[14*]c1cnc([14*])s1', ['9', '14']]] |
N#Cc1ccc(OCC(=O)NCCOc2ccc(Cl)cc2)cc1F | {
"ESOL (logS)": -8.6949296,
"LogP": 2.924780000000001,
"Molecular Weight": 348.76099999999997,
"QED": 0.7808690333668138
} | C17H14ClFN2O3 | ['[16*]c1ccc(C#N)c(F)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NC4CCCCC4)ncnc32)cc1 | {
"ESOL (logS)": -9.863402400000004,
"LogP": 7.187300000000003,
"Molecular Weight": 472.80700000000036,
"QED": 0.34139713521813686
} | C23H20Cl3N5 | ['[16*]c1ccc(Cl)cc1', '[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[9*]n1c([14*])nc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
Cc1cc(C(=O)NCc2ccc(OC(C)C)nc2)on1 | {
"ESOL (logS)": -6.1708982,
"LogP": 2.09522,
"Molecular Weight": 275.30800000000005,
"QED": 0.9037240835005289
} | C14H17N3O3 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Oc1ccc2[nH]cc(CCN3CCN(C4CCCC4)CC3)c2c1 | {
"ESOL (logS)": -6.2883650000000015,
"LogP": 2.9762000000000013,
"Molecular Weight": 313.4450000000001,
"QED": 0.9117462606678949
} | C19H27N3O | ['[16*]c1c[nH]c2ccc(O)cc12', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[15*]C1CCCC1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(O)cc12', ['8', '16']]] |
Cc1ccc(/C=N/NC(=O)c2ccc(-c3nnc(-c4ccccc4O)o3)cc2)cc1 | {
"ESOL (logS)": -8.116574000000004,
"LogP": 4.181520000000003,
"Molecular Weight": 398.4220000000001,
"QED": 0.387918245482767
} | C23H18N4O3 | ['[6*]C(=O)N/N=C/c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1O'] | [['[6*]C(=O)N/N=C/c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1O', ['14', '16']]] |
Cc1ccc2c(c1)[n+]([O-])c(C(F)(F)F)c(C(=O)c1ccccc1)[n+]2[O-] | {
"ESOL (logS)": -4.960172600000001,
"LogP": 2.6648200000000015,
"Molecular Weight": 348.28,
"QED": 0.40607388264364486
} | C17H11F3N2O3 | ['[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', '[8*]C(F)(F)F', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', ['8', '14']]] |
Cc1ccc(CN2CC(C(=O)Nc3ccncc3)CC2=O)cc1 | {
"ESOL (logS)": -5.9517364000000015,
"LogP": 2.3772200000000003,
"Molecular Weight": 309.3690000000001,
"QED": 0.9429346662761561
} | C18H19N3O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C1OC(c2ccccc2Br)=N/C1=C/C=C/c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.627580000000002,
"LogP": 4.258000000000003,
"Molecular Weight": 399.2000000000001,
"QED": 0.33306935254349734
} | C18H11BrN2O4 | ['[7*]=C1N=C(c2ccccc2Br)OC1=O', '[7*]=CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[7*]=C1N=C(c2ccccc2Br)OC1=O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CC=Cc1ccc(OCC(=O)OC(C)C#N)c(OC)c1 | {
"ESOL (logS)": -7.2711841999999995,
"LogP": 2.56238,
"Molecular Weight": 275.304,
"QED": 0.7462101795831634
} | C15H17NO4 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)C#N', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']]] |
Cc1noc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 | {
"ESOL (logS)": -5.739814200000001,
"LogP": 3.3391400000000013,
"Molecular Weight": 339.38000000000005,
"QED": 0.6185200400337505
} | C16H13N5O2S | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C | {
"ESOL (logS)": -8.177629,
"LogP": 2.700500000000001,
"Molecular Weight": 407.47000000000014,
"QED": 0.7986464000315912
} | C23H25N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@]12C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@]12C', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=P(O)(O)/C=C/CC[S+]([O-])c1ccccc1O | {
"ESOL (logS)": -5.852969,
"LogP": 1.5812999999999997,
"Molecular Weight": 276.25,
"QED": 0.5596298531599888
} | C10H13O5PS | ['O=P(O)(O)/C=C/CC[S+]([O-])c1ccccc1O'] | [] |
Cc1ccc2nc(C[NH+](C)CC3CCCCC3)cc(=O)n2c1 | {
"ESOL (logS)": -5.4053308,
"LogP": 1.5979199999999996,
"Molecular Weight": 300.426,
"QED": 0.9313015430838063
} | C18H26N3O+ | ['[14*]c1cc(=O)n2cc(C)ccc2n1', '[4*]C[8*]', '[5*][NH+]([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(C)ccc2n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1ncccc1C(C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -10.432684000000002,
"LogP": 4.621700000000004,
"Molecular Weight": 456.6150000000001,
"QED": 0.5191247223660755
} | C27H28N4OS | ['[16*]c1cccnc1C', '[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C#N', '[16*]c1cccnc1C', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*]... |
O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -9.277394400000002,
"LogP": 3.9866000000000037,
"Molecular Weight": 443.52200000000016,
"QED": 0.5407497885158508
} | C27H26FN3O2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCc1ccc(Oc2ncnc3c2cnn3C)cc1 | {
"ESOL (logS)": -6.3838128,
"LogP": 2.3445,
"Molecular Weight": 284.319,
"QED": 0.7193525831523252
} | C15H16N4O2 | ['[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncnc2c1cnn2C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2c1cnn2C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cnc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1 | {
"ESOL (logS)": -4.7250250000000005,
"LogP": 3.056120000000001,
"Molecular Weight": 281.23699999999997,
"QED": 0.9200348742317512
} | C13H10F3N3O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)c5ccccc45)[nH]3)sc12 | {
"ESOL (logS)": -10.468860200000005,
"LogP": 7.3673000000000055,
"Molecular Weight": 411.52600000000007,
"QED": 0.317164935890805
} | C26H21NO2S | ['[8*]CCC', '[14*]c1cc2cccc([16*])c2s1', '[14*]c1ccc([14*])[nH]1', '[16*]c1ccc([16*])c2ccccc12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])c2ccccc12', ['6', '16']], ['[8*]CCC', '[14*]c1cc2cccc([16*])c2s1', ['8', '16']], ['[14*]c1cc2cccc([16*])c2s1', '[14*]c1ccc([14*])[nH]1', ['14', '14']], ['[14*]c1ccc([14*])[nH]1', '[16*]c1ccc([16*])c2ccccc12', ['14', '16']]] |
CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3)n2C)CC1 | {
"ESOL (logS)": -8.051710000000002,
"LogP": 3.1503000000000023,
"Molecular Weight": 341.4550000000001,
"QED": 0.7574477754984943
} | C20H27N3O2 | ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cnc([14*])n1C', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])n1C', ['3', '14']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1cnc([14*])n1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1 | {
"ESOL (logS)": -12.190937000000002,
"LogP": 4.646500000000003,
"Molecular Weight": 400.91,
"QED": 0.5018785193613126
} | C21H25ClN4O2 | ['[8*]C(C)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]CNn1cnnc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]C(C)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CNn1cnnc1', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
C#Cc1cccc(NC(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1 | {
"ESOL (logS)": -6.996274600000001,
"LogP": 2.7848000000000015,
"Molecular Weight": 338.36300000000006,
"QED": 0.6491450039232373
} | C19H18N2O4 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])... |
CC(C)=CCN1CCC2(c3ccccc3)CC1Cc1ccc(O)cc12 | {
"ESOL (logS)": -6.868495000000004,
"LogP": 4.665000000000005,
"Molecular Weight": 333.4750000000001,
"QED": 0.8255446779937337
} | C23H27NO | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]N1CCC2([15*])CC1Cc1ccc(O)cc12', '[16*]c1ccccc1'] | [['[4*]CC=[7*]', '[5*]N1CCC2([15*])CC1Cc1ccc(O)cc12', ['4', '5']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']], ['[5*]N1CCC2([15*])CC1Cc1ccc(O)cc12', '[16*]c1ccccc1', ['15', '16']]] |
COc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O | {
"ESOL (logS)": -13.124781200000005,
"LogP": 5.594800000000005,
"Molecular Weight": 617.1060000000003,
"QED": 0.2059786500731724
} | C32H33ClN6O5 | ['[3*]OC', '[7*]=Cc1ccc([14*])nc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[14*]c1ncc(Cl)cn1', '[7*]=CC(=O)O'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([14*])nc1[14*]', ['3', '14']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([14*])nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', ['6',... |
CCCCCC(=O)NN=C1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -8.725877800000001,
"LogP": 3.334900000000002,
"Molecular Weight": 301.434,
"QED": 0.6199393428812677
} | C18H27N3O | ['[5*]N1CCC(=NNC(=O)CCCCC)CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC(=NNC(=O)CCCCC)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H]1CN(CCCCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@@H](C)O1 | {
"ESOL (logS)": -9.961469800000003,
"LogP": 4.447300000000004,
"Molecular Weight": 398.3340000000002,
"QED": 0.6465527697966851
} | C19H25Cl2N3O2 | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[4*]CCCC[4*]', '[3*]O[3*]', '[9*]n1ccc([14*])n1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([14*])n1', ['3', '14']], ['[4*]CCCC[4*]', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['4', '5']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
CCCN(Cc1ccccc1)C(S)=Nc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -9.078864000000003,
"LogP": 4.718700000000005,
"Molecular Weight": 326.4650000000001,
"QED": 0.3605065736595537
} | C19H22N2OS | ['[4*]CCC', '[5*]N([5*])C(S)=Nc1ccc([16*])cc1', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(C)=O'] | [['[4*]CCC', '[5*]N([5*])C(S)=Nc1ccc([16*])cc1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C(S)=Nc1ccc([16*])cc1', ['4', '5']], ['[6*]C(C)=O', '[5*]N([5*])C(S)=Nc1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC[NH2+][C@H](Cc1ccc(O)cc1)[C@@H]1CCCOC1 | {
"ESOL (logS)": -6.728290799999998,
"LogP": 1.7032999999999998,
"Molecular Weight": 264.38899999999995,
"QED": 0.8213254471698856
} | C16H26NO2+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C[8*]', '[16*]c1ccc(O)cc1', '[15*][C@@H]1CCCOC1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[15*][C@@H]1CCCOC1', ['8', '15']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCC(CC)N(CCO)C(=O)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -8.2465404,
"LogP": 3.616500000000003,
"Molecular Weight": 304.217,
"QED": 0.8717961019213938
} | C14H19Cl2NO2 | ['[4*]C(CC)CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']]] |
O=C(c1cnccn1)N1CCC(Oc2cccnn2)CC1 | {
"ESOL (logS)": -4.0315294,
"LogP": 0.9501999999999998,
"Molecular Weight": 285.3070000000001,
"QED": 0.8348680660501647
} | C14H15N5O2 | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cccnn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CC(C)c1nnc(NC(=O)c2csnn2)s1 | {
"ESOL (logS)": -4.227172599999999,
"LogP": 1.7652999999999999,
"Molecular Weight": 255.32800000000003,
"QED": 0.9035213216565752
} | C8H9N5OS2 | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CN(C)c1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1 | {
"ESOL (logS)": -6.255071000000001,
"LogP": 3.6487000000000025,
"Molecular Weight": 348.45,
"QED": 0.7859786853166608
} | C21H24N4O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COC(=O)c1cccc(CN2CCN(C(=O)CO)CC2)c1 | {
"ESOL (logS)": -4.285588,
"LogP": 0.10969999999999969,
"Molecular Weight": 292.33500000000004,
"QED": 0.7977088324383674
} | C15H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(-c2noc(N3CCCCC3)n2)cc1 | {
"ESOL (logS)": -5.0610808,
"LogP": 2.735500000000001,
"Molecular Weight": 259.3089999999999,
"QED": 0.8479153492570585
} | C14H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[5*]N1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[14*]c1noc([14*])n1', ['5', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)=CCC[C@H](C)[C@H]1c2cc(C(=O)NCc3ccccc3)c(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2[C@H](C)C[C@H]1OC(=O)C(C)(C)C | {
"ESOL (logS)": -16.9435948,
"LogP": 9.450800000000001,
"Molecular Weight": 689.9340000000001,
"QED": 0.15041994231458772
} | C42H59NO7 | ['[7*]=C(C)C', '[7*]=CCC[C@H](C)[C@H]1c2cc([16*])c([16*])c([16*])c2[C@H](C)C[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[7*]=CCC[C@H](C)[C@H]1c2cc([16*])c([16*])c([16*])c2[C@H](C)C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[7*]=CCC[C@H]... |
O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCC(O)C1 | {
"ESOL (logS)": -7.722174400000001,
"LogP": 2.627700000000001,
"Molecular Weight": 341.40700000000015,
"QED": 0.8774323902592813
} | C20H23NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCCC(O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(O)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)Oc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C12COC2 | {
"ESOL (logS)": -4.482050200000003,
"LogP": 3.1298000000000012,
"Molecular Weight": 385.8510000000003,
"QED": 0.8154004084611142
} | C20H20ClN3O3 | ['[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C(C)(C)O2', '[16*]c1cncc(Cl)c1'] | [['[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C(C)(C)O2', '[16*]c1cncc(Cl)c1', ['16', '16']]] |
O=C(/C=C/c1ccc(CNCc2ccccc2)cc1)NO | {
"ESOL (logS)": -7.2063766,
"LogP": 2.495,
"Molecular Weight": 282.343,
"QED": 0.4332170704669864
} | C17H18N2O2 | ['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[7*]=Cc1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1 | {
"ESOL (logS)": -7.628168000000001,
"LogP": 3.505320000000002,
"Molecular Weight": 356.4220000000001,
"QED": 0.7667580534552132
} | C20H24N2O4 | ['[14*]c1ocnc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ocnc1C', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1 | {
"ESOL (logS)": -8.676912400000003,
"LogP": 3.505200000000002,
"Molecular Weight": 427.5220000000001,
"QED": 0.511073552884115
} | C23H25NO5S | ['[3*]OC', '[4*]CC[4*]', '[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1c1ccsc1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1c1ccsc1', ['3', '4']], ['[4*]CC[4*]', '[5*]N1C=C2C(=O)C([15*])(C)C(=O)C=C2C=C1c1ccsc1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
CC(C)(CNC(=O)N1CCCC1C(=O)NC1CC1)c1ccncc1 | {
"ESOL (logS)": -6.400112399999999,
"LogP": 1.8117999999999994,
"Molecular Weight": 330.432,
"QED": 0.8645559464796526
} | C18H26N4O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', [... |
O=C(Nc1ccc2c(c1)COC2)C1CCCN1C(=O)C1CCCC1 | {
"ESOL (logS)": -5.619149400000001,
"LogP": 2.836500000000001,
"Molecular Weight": 328.4120000000001,
"QED": 0.9280405081804312
} | C19H24N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1 | {
"ESOL (logS)": -8.163478600000001,
"LogP": 4.502540000000002,
"Molecular Weight": 341.4320000000001,
"QED": 0.742077495425472
} | C19H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[9*]n1c(C)c([16*])c2cc(C)ccc21', '[8*]CC(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2cc(C)ccc21', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[9*]n1c(C)c([16*])c2cc(C)ccc21', ['11', '16']]] |
O=C1NC(=O)C(c2cccc(Oc3ccccc3)c2)O1 | {
"ESOL (logS)": -5.1548192,
"LogP": 2.7864000000000013,
"Molecular Weight": 269.25600000000003,
"QED": 0.930087334662087
} | C15H11NO4 | ['[13*]C1OC(=O)NC1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[13*]C1OC(=O)NC1=O', '[16*]c1cccc([16*])c1', ['13', '16']]] |
COc1ccc2c(c1)c(CC(=O)Nc1cccc(F)c1C)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.827761000000002,
"LogP": 5.928940000000004,
"Molecular Weight": 464.9240000000002,
"QED": 0.39799187461586055
} | C26H22ClFN2O3 | ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C', ['5', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']]] |
O=C(Nc1cccc(NC(=O)[C@H]2CCCN2)c1)c1ccccc1Br | {
"ESOL (logS)": -6.94814,
"LogP": 3.3919000000000015,
"Molecular Weight": 388.265,
"QED": 0.7522017752273933
} | C18H18BrN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CCCN1', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@H]1CCCN1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
CN1CCN2CCN(C(=O)c3cnon3)C[C@@H]2C1=O | {
"ESOL (logS)": -0.9895326000000011,
"LogP": -1.3319999999999985,
"Molecular Weight": 265.273,
"QED": 0.6253102965136511
} | C11H15N5O3 | ['[5*]N1CCN2CCN(C)C(=O)[C@H]2C1', '[1*]C([6*])=O', '[14*]c1cnon1'] | [['[1*]C([6*])=O', '[5*]N1CCN2CCN(C)C(=O)[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnon1', ['6', '14']]] |
CCN1C(=O)N(CC)C(N2CCNC2=O)C1N1CCNC1=O | {
"ESOL (logS)": -4.0580516000000015,
"LogP": -0.5335999999999974,
"Molecular Weight": 310.358,
"QED": 0.731262335088861
} | C13H22N6O3 | ['[8*]CC', '[10*]N1C(=O)N([10*])C([13*])C1[13*]', '[8*]CC', '[10*]N1CCNC1=O', '[10*]N1CCNC1=O'] | [['[8*]CC', '[10*]N1C(=O)N([10*])C([13*])C1[13*]', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)N([10*])C([13*])C1[13*]', ['8', '10']], ['[10*]N1CCNC1=O', '[10*]N1C(=O)N([10*])C([13*])C1[13*]', ['10', '13']], ['[10*]N1CCNC1=O', '[10*]N1C(=O)N([10*])C([13*])C1[13*]', ['10', '13']]] |
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