smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1 | {
"ESOL (logS)": -6.1658878,
"LogP": 2.8970000000000002,
"Molecular Weight": 344.3190000000001,
"QED": 0.750637703843906
} | C18H16O7 | ['[3*]OC', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', '[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1 | {
"ESOL (logS)": -7.789772000000003,
"LogP": 3.6507000000000023,
"Molecular Weight": 519.0050000000002,
"QED": 0.5240752241499803
} | C27H27ClN6O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[8*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1... |
NC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1 | {
"ESOL (logS)": -14.682621200000007,
"LogP": 7.054400000000008,
"Molecular Weight": 568.7660000000002,
"QED": 0.272877602225513
} | C34H44N6O2 | ['[5*]N1Cc2cc([16*])ccc2N=C1N', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C(=O)CC[C@H]([4*])[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cn[nH]c1', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[C@H]([4*])[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1Cc2cc([16*])ccc2N=C1N', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)CC[C@H]([4*])[8*]', '[5*]N1Cc2cc([16*])ccc2N=C1N', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC... |
COc1ccc(NC(=O)CS(=O)(=O)c2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -7.400519200000001,
"LogP": 2.8701000000000016,
"Molecular Weight": 384.251,
"QED": 0.8606957322082514
} | C15H14BrNO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(Br)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(Br)cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)CNC(=O)C(C)S(=O)(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -5.749021,
"LogP": 1.3265999999999998,
"Molecular Weight": 285.36499999999995,
"QED": 0.8545211608586184
} | C13H19NO4S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccc(O)cc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(O)cc1', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1ccc([C@H]2CCCN2C(=O)C[C@@H]2CCCO2)cc1 | {
"ESOL (logS)": -6.240639,
"LogP": 2.9278000000000013,
"Molecular Weight": 289.37499999999994,
"QED": 0.8551901569562969
} | C17H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC4CCCCC4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O | {
"ESOL (logS)": -12.058346600000004,
"LogP": 4.292020000000003,
"Molecular Weight": 598.7700000000004,
"QED": 0.2879869365584495
} | C30H42N6O5S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[1*]C(=O)C1=CN(c2cc([16*])ccc2C)NN1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[8*]C(C)(C)C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=CN(c2cc([16*])ccc2C)NN1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['5', '... |
Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)C3c4n[nH]c(=S)n4C=NC32)cc1 | {
"ESOL (logS)": -7.916078500000003,
"LogP": 5.637510000000005,
"Molecular Weight": 435.5560000000001,
"QED": 0.423950965024404
} | C26H21N5S | ['[16*]c1ccc(C)cc1', '[5*]N1C(c2ccccc2)=C(c2ccccc2)C2c3n[nH]c(=S)n3C=NC21'] | [['[5*]N1C(c2ccccc2)=C(c2ccccc2)C2c3n[nH]c(=S)n3C=NC21', '[16*]c1ccc(C)cc1', ['5', '16']]] |
O=C(c1ccco1)N1CCc2c(COCC3CC3)cncc2C1 | {
"ESOL (logS)": -6.976498800000001,
"LogP": 2.7997000000000014,
"Molecular Weight": 312.36899999999997,
"QED": 0.8516762855905844
} | C18H20N2O3 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCc2c([16*])cncc2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([16*])cncc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']]] |
CCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 | {
"ESOL (logS)": -17.558692800000003,
"LogP": 8.892200000000003,
"Molecular Weight": 564.6140000000001,
"QED": 0.2232938015852819
} | C31H34F6N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[7*]=Cc1cc([16*])cc([14*])n1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1cc([16*])cc([14*])n1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]CC([8*])O', '[7*]=Cc1cc([16*])cc([14*])n1', ['8', '16']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['... |
CC(C)CNC(=O)c1cn(C(C)C)c2cccc(N)c2c1=O | {
"ESOL (logS)": -5.87937,
"LogP": 2.5504,
"Molecular Weight": 301.39000000000004,
"QED": 0.8519798525441064
} | C17H23N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]] |
COc1ccc(C(=O)CNC2=NCCC2)cc1 | {
"ESOL (logS)": -4.955828599999999,
"LogP": 1.6598,
"Molecular Weight": 232.28299999999996,
"QED": 0.8031322027908843
} | C13H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[5*]NC1=NCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]NC1=NCCC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc([C@H]([NH3+])Cc2ccc(O)cc2)cc1 | {
"ESOL (logS)": -5.2644418,
"LogP": 1.9264999999999994,
"Molecular Weight": 244.31400000000002,
"QED": 0.8630148535135377
} | C15H18NO2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[C@H]([8*])[NH3+]', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[C@H]([8*])[NH3+]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[C@H]([8*])[NH3+]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCCCCOCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1 | {
"ESOL (logS)": -8.4701308,
"LogP": 3.1431000000000013,
"Molecular Weight": 290.31899999999996,
"QED": 0.4819635760214748
} | C15H18N2O4 | ['[4*]CCCCC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1', ['8', '14']]] |
Cc1ccc(N2CCCC2=O)c(C(=O)N(C)Cc2ccccc2C)c1 | {
"ESOL (logS)": -7.086434200000002,
"LogP": 3.702440000000003,
"Molecular Weight": 336.43500000000006,
"QED": 0.853978765084102
} | C21H24N2O2 | ['[16*]c1ccc(C)cc1[16*]', '[10*]N1CCCC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(C)cc1[16*]', ['10', '16']]] |
Cc1cc(C2CCCN2c2ccc3nnnn3n2)no1 | {
"ESOL (logS)": -3.2030094,
"LogP": 1.1572199999999995,
"Molecular Weight": 271.28400000000005,
"QED": 0.690828975287093
} | C12H13N7O | ['[14*]c1cc(C)on1', '[5*]N1CCCC1[13*]', '[14*]c1ccc2nnnn2n1'] | [['[5*]N1CCCC1[13*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)on1', ['13', '14']]] |
O=C(c1nccc2ccccc12)N1CCC(c2n[nH]c(C3CC3)n2)CC1 | {
"ESOL (logS)": -5.931579400000002,
"LogP": 3.2501000000000015,
"Molecular Weight": 347.4220000000002,
"QED": 0.7890616755612813
} | C20H21N5O | ['[1*]C([6*])=O', '[14*]c1nccc2ccccc12', '[5*]N1CCC([15*])CC1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2ccccc12', ['6', '14']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 | {
"ESOL (logS)": -7.515562400000002,
"LogP": 3.6696000000000017,
"Molecular Weight": 332.2120000000001,
"QED": 0.846321463443097
} | C12H11Cl2N3O2S | ['[8*]CC', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](NC2CCOCC2F)C1 | {
"ESOL (logS)": -8.085968000000005,
"LogP": 3.2622000000000018,
"Molecular Weight": 465.61000000000035,
"QED": 0.6749399442420294
} | C25H40FN3O4 | ['[8*]C(C)C', '[15*][C@@H]1CCC([15*])([15*])C1', '[1*]C([6*])=O', '[5*]N1C[C@@H]2C[C@H]1CN2[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N[5*]', '[15*]C1CCOCC1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]2C[C@H]1CN2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]2C[C@H]1CN2[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CCC([15*])([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCOCC1F', ['5', '15'... |
CCCS(=O)(=O)NC(CO)Cc1ccccc1 | {
"ESOL (logS)": -6.8648229999999995,
"LogP": 0.9193999999999997,
"Molecular Weight": 257.35499999999996,
"QED": 0.7630651176641879
} | C12H19NO3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]C(C[8*])CO', '[16*]c1ccccc1'] | [['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C(C[8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1 | {
"ESOL (logS)": -12.795897600000005,
"LogP": 5.764340000000006,
"Molecular Weight": 493.60700000000026,
"QED": 0.31047543806369343
} | C31H31N3O3 | ['[16*]c1cccc(C)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]CC[... |
CSc1cccc(NC(=O)c2ccc(-c3noc(C)n3)cc2)c1 | {
"ESOL (logS)": -6.9535452000000015,
"LogP": 4.0192200000000025,
"Molecular Weight": 325.39300000000003,
"QED": 0.7338206633602726
} | C17H15N3O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1noc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cccc(NC(=O)Nc2nc(CC(=O)NC(C)(C)C)cs2)c1 | {
"ESOL (logS)": -6.7242408000000005,
"LogP": 3.5527200000000017,
"Molecular Weight": 346.456,
"QED": 0.7914594793066674
} | C17H22N4O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['... |
CC(C)C(C#N)NS(=O)(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.050454,
"LogP": 1.28428,
"Molecular Weight": 296.34800000000007,
"QED": 0.9039522664147135
} | C13H16N2O4S | ['[4*]C(C#N)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]C(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']]] |
O=[N+]([O-])C1=CC=CC2Nc3cccc([N+](=O)[O-])c3NC12 | {
"ESOL (logS)": -3.6891371999999993,
"LogP": 1.8997999999999995,
"Molecular Weight": 274.23599999999993,
"QED": 0.6290766162608314
} | C12H10N4O4 | ['O=[N+]([O-])C1=CC=CC2Nc3cccc([N+](=O)[O-])c3NC12'] | [] |
O=C(NCCc1ccccc1)c1cc(O)nc2ccccc12 | {
"ESOL (logS)": -6.117622600000001,
"LogP": 2.9129000000000014,
"Molecular Weight": 292.338,
"QED": 0.7769254869852852
} | C18H16N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cc(O)nc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -5.4081421999999995,
"LogP": 2.6188199999999995,
"Molecular Weight": 337.788,
"QED": 0.6852336138893014
} | C14H12ClN3O3S | ['[12*]S(=O)(=O)c1cccc(Cl)c1C', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']]] |
N#Cc1ccc(C(=O)NCCn2ccc(-c3ccncc3)n2)cc1 | {
"ESOL (logS)": -6.5270538,
"LogP": 2.24678,
"Molecular Weight": 317.352,
"QED": 0.7820130355975846
} | C18H15N5O | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CS(=O)(=O)N(C(=O)c1csnn1)c1cccc(O)c1 | {
"ESOL (logS)": -3.9234276,
"LogP": 0.8500999999999999,
"Molecular Weight": 299.3330000000001,
"QED": 0.9014174936707486
} | C10H9N3O4S2 | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1csnn1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']]] |
CC(C)NC(=O)c1cncc(-c2ccccc2Br)c1 | {
"ESOL (logS)": -6.1401114,
"LogP": 3.649300000000002,
"Molecular Weight": 319.202,
"QED": 0.9381584181481026
} | C15H15BrN2O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1ccccc1Br', ['16', '16']]] |
Cc1ccc(SCCOCCN2CCOCC2)cc1.Cl | {
"ESOL (logS)": -8.527232,
"LogP": 2.857720000000002,
"Molecular Weight": 317.8819999999999,
"QED": 0.5692253159221826
} | C15H24ClNO2S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COC(=O)Cn1cc(C[NH+]2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)c2ccccc21 | {
"ESOL (logS)": -4.322800200000004,
"LogP": -1.7524999999999948,
"Molecular Weight": 389.4960000000001,
"QED": 0.5307081959016601
} | C21H31N3O4+2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', '[5*][NH+]1CCOCC1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', ['4', '5']], ['[5*][NH+]1CCOCC1', '[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '16']]] |
COc1ccc2ccncc2c1N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.1433808,
"LogP": 2.3600000000000003,
"Molecular Weight": 321.38400000000007,
"QED": 0.7380350119347142
} | C18H19N5O | ['[3*]OC', '[16*]c1ccc2ccncc2c1[16*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc2ccncc2c1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc2ccncc2c1[16*]', ['5', '16']]] |
COc1ccccc1NC(=O)CCCC(=O)OC(C)C(=O)c1ccccc1 | {
"ESOL (logS)": -10.674103400000002,
"LogP": 3.6186000000000025,
"Molecular Weight": 369.41700000000003,
"QED": 0.5392315703697551
} | C21H23NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[3*]O[3*]', '[4*]C(C)C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C(C)C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Nc1n[nH]c2c1C(c1c(-c3ccccc3)[nH]c3ccc(Cl)cc13)C=C(c1ccc(Cl)cc1)O2 | {
"ESOL (logS)": -9.016662600000002,
"LogP": 7.012400000000003,
"Molecular Weight": 473.36300000000017,
"QED": 0.26368925040978164
} | C26H18Cl2N4O | ['[14*]c1[nH]c2ccc(Cl)cc2c1C1C=C(c2ccc(Cl)cc2)Oc2[nH]nc(N)c21', '[16*]c1ccccc1'] | [['[14*]c1[nH]c2ccc(Cl)cc2c1C1C=C(c2ccc(Cl)cc2)Oc2[nH]nc(N)c21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2c[nH]c3ccccc23)c1 | {
"ESOL (logS)": -9.466919800000005,
"LogP": 5.888000000000005,
"Molecular Weight": 421.5290000000001,
"QED": 0.3593788037560228
} | C25H19N5S | ['[16*]c1cccc(C)c1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)n4)cc3=O)ccc2nn1C | {
"ESOL (logS)": -7.5193388000000025,
"LogP": 4.086920000000003,
"Molecular Weight": 420.4160000000001,
"QED": 0.4990777184287507
} | C19H15F3N4O2S | ['[16*]c1ccc2nn(C)c(C)c2c1', '[9*]n1ccc([16*])cc1=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', ['3', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1ccc([16*])cc1=O', '[16*]c1ccc2nn(C)c(C)c2c1', ['9', '16']]] |
C/C=C(\NC(=O)c1c(Cl)cccc1Cl)C(=O)O | {
"ESOL (logS)": -5.2037466,
"LogP": 2.7116000000000007,
"Molecular Weight": 274.103,
"QED": 0.8326174389760476
} | C11H9Cl2NO3 | ['[7*]=CC', '[5*]NC(=[7*])C(=O)O', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)O', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[7*]=CC', '[5*]NC(=[7*])C(=O)O', ['7', '7']]] |
CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)c(F)c1 | {
"ESOL (logS)": -9.759920000000001,
"LogP": 4.634000000000003,
"Molecular Weight": 487.5000000000001,
"QED": 0.40501241932419296
} | C20H17F4N3O3S2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['9', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[9*]n1nc([14*])cc1[14*]'... |
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cccc(Cl)c1 | {
"ESOL (logS)": -10.663237200000005,
"LogP": 6.1222000000000065,
"Molecular Weight": 481.9760000000002,
"QED": 0.502547386707987
} | C27H28ClNO5 | ['[4*]CC', '[3*]O/C(O)=C1\\C(C)=NC2=C(C(=O)CC([15*])C2)C1[15*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[16*]c1cccc(Cl)c1'] | [['[3*]O/C(O)=C1\\C(C)=NC2=C(C(=O)CC([15*])C2)C1[15*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O/C(O)=C1\\C(C)=NC2=C(C(=O)CC([15*])C2)C1[15*]', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']], ['[3*]O/C(O)=C1\\C(C)=NC2=C(... |
O=C([O-])[C@H]1CC[C@H]2CCCC[C@@H]2[NH+]1[C@@H]1C[NH+]2CCC1CC2 | {
"ESOL (logS)": -1.6275572000000034,
"LogP": -1.980499999999995,
"Molecular Weight": 293.43100000000004,
"QED": 0.6198852493528086
} | C17H29N2O2+ | ['[6*]C(=O)[O-]', '[5*][NH+]1[C@@H]([13*])CC[C@H]2CCCC[C@@H]21', '[15*][C@@H]1C[NH+]2CCC1CC2'] | [['[5*][NH+]1[C@@H]([13*])CC[C@H]2CCCC[C@@H]21', '[15*][C@@H]1C[NH+]2CCC1CC2', ['5', '15']], ['[6*]C(=O)[O-]', '[5*][NH+]1[C@@H]([13*])CC[C@H]2CCCC[C@@H]21', ['6', '13']]] |
COCc1ccc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)cc1 | {
"ESOL (logS)": -7.289651000000002,
"LogP": 3.000840000000002,
"Molecular Weight": 342.43900000000014,
"QED": 0.837926916166693
} | C20H26N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(NS(=O)(=O)c1ccc(F)cc1Br)C1CC1 | {
"ESOL (logS)": -6.278583800000002,
"LogP": 2.665000000000001,
"Molecular Weight": 322.19900000000007,
"QED": 0.9262868319390664
} | C11H13BrFNO2S | ['[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1Br', '[15*]C1CC1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1Br', ['5', '12']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
COc1cc(/C=C(\C#N)c2ccccn2)cc(Br)c1O | {
"ESOL (logS)": -6.065410200000001,
"LogP": 3.6224800000000017,
"Molecular Weight": 331.16900000000004,
"QED": 0.8725570678080259
} | C15H11BrN2O2 | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Br)c1', '[7*]=C(C#N)c1ccccn1'] | [['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c(O)c(Br)c1', '[7*]=C(C#N)c1ccccn1', ['7', '7']]] |
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O | {
"ESOL (logS)": -1.5139783999999996,
"LogP": -1.1957000000000004,
"Molecular Weight": 259.237,
"QED": 0.6152676761702874
} | C10H14FN3O4 | ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', '[8*]CO', '[9*]n1ccc(N)nc1=O'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', ['9', '13']]] |
NCc1ccc(-c2ccc(N3C[C@H](C(=O)O)OC3=O)cc2F)cc1 | {
"ESOL (logS)": -5.939509,
"LogP": 2.3612,
"Molecular Weight": 330.315,
"QED": 0.8975420916692437
} | C17H15FN2O4 | ['[8*]CN', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[10*]N1C[C@H]([13*])OC1=O', ['6', '13']], ['[8*]CN', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
CCN1C(=O)COCC1C(O)c1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -6.355013400000001,
"LogP": 1.8125999999999998,
"Molecular Weight": 344.3670000000001,
"QED": 0.863014946550093
} | C18H20N2O5 | ['[8*]CC', '[10*]N1C(=O)COCC1[13*]', '[8*]C([8*])O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC', '[10*]N1C(=O)COCC1[13*]', ['8', '10']], ['[8*]C([8*])O', '[10*]N1C(=O)COCC1[13*]', ['8', '13']], ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
S=C(N/N=C/c1ccccc1)Nc1ccccc1 | {
"ESOL (logS)": -5.2736182000000005,
"LogP": 3.007100000000001,
"Molecular Weight": 255.34600000000003,
"QED": 0.5026732769647656
} | C14H13N3S | ['[5*]NC(=S)N/N=C/c1ccccc1', '[16*]c1ccccc1'] | [['[5*]NC(=S)N/N=C/c1ccccc1', '[16*]c1ccccc1', ['5', '16']]] |
CC1CN(C(=O)c2cn3c(n2)CCC(c2ccccc2)C3)CC(C)O1 | {
"ESOL (logS)": -4.963896800000002,
"LogP": 2.8625000000000016,
"Molecular Weight": 339.43900000000014,
"QED": 0.8451738204784424
} | C20H25N3O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[14*]c1cn2c(n1)CCC([15*])C2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2c(n1)CCC([15*])C2', ['6', '14']], ['[14*]c1cn2c(n1)CCC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
O=C(/C=C/c1ccccc1)NCc1cccc(NC(=O)C2CCCC2)c1 | {
"ESOL (logS)": -8.787652200000004,
"LogP": 4.144900000000003,
"Molecular Weight": 348.4460000000002,
"QED": 0.7707837637905406
} | C22H24N2O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ... |
CC(C)CNC(=O)c1cc(Br)ccc1N | {
"ESOL (logS)": -4.999952599999999,
"LogP": 2.4171,
"Molecular Weight": 271.15799999999996,
"QED": 0.8293585398664386
} | C11H15BrN2O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1N', ['6', '16']]] |
CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccccc3P(=O)(O)OCC)cc2)cc1 | {
"ESOL (logS)": -17.494626600000007,
"LogP": 7.192400000000009,
"Molecular Weight": 509.5830000000002,
"QED": 0.17741796124235915
} | C29H36NO5P | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[3*]OP(=O)(O)c1ccccc1[16*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]OP(=O)(O)c1ccccc1[16*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[3*]OP(=O)(O)c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc... |
CCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1 | {
"ESOL (logS)": -5.979805800000002,
"LogP": 3.533100000000003,
"Molecular Weight": 326.4440000000002,
"QED": 0.9384913962900657
} | C19H26N4O | ['[1*]C(=O)CC', '[5*]N[5*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['5', '16']], ['[5*]N1CCn2c(nc3cc([16*])ccc32)C1', '[15*]C1CCCCC1', ['5', '15']]] |
CC(C)COc1cccc(-c2cc(C(=O)N(C)C)nc(N)n2)c1 | {
"ESOL (logS)": -6.6445238,
"LogP": 2.4623999999999997,
"Molecular Weight": 314.389,
"QED": 0.9165356673520539
} | C17H22N4O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1cc([14*])nc(N)n1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(N)n1', ['6', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCSCc1nc(O)c2nnn(C3CCN(Cc4ccco4)CC3)c2n1 | {
"ESOL (logS)": -7.586077000000001,
"LogP": 2.610100000000001,
"Molecular Weight": 374.47000000000014,
"QED": 0.7036978671013898
} | C17H22N6O2S | ['[4*]CC', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1ccc(C)c(OCC(=O)Nc2nc(CC(N)=O)cs2)c1 | {
"ESOL (logS)": -6.9354944,
"LogP": 1.8052399999999997,
"Molecular Weight": 319.386,
"QED": 0.8486606928678087
} | C15H17N3O3S | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CC(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', ['8', '14']]] |
COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1 | {
"ESOL (logS)": -4.359246200000001,
"LogP": 2.5237000000000007,
"Molecular Weight": 265.696,
"QED": 0.7721943463533174
} | C13H12ClNO3 | ['[3*]OC', '[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
CN(CCCOc1ccc(F)cc1)C(=O)c1ccccn1 | {
"ESOL (logS)": -7.609530400000001,
"LogP": 2.761800000000001,
"Molecular Weight": 288.322,
"QED": 0.7675862660707905
} | C16H17FN2O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CCn1c2ccccc2c2cc(C(=O)OCCCCCCCCCOC(=O)c3cc4c5ccccc5n(CC)c4c(C)n3)nc(C)c21 | {
"ESOL (logS)": -19.3243212,
"LogP": 9.093540000000003,
"Molecular Weight": 632.8050000000001,
"QED": 0.08792279033826497
} | C39H44N4O4 | ['[8*]CC', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCCCCCCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCCC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', ['6', '14']... |
Cc1cccc2c(=O)n(Cc3ccc(C#N)cc3)ccc12 | {
"ESOL (logS)": -4.857639600000001,
"LogP": 3.2299000000000015,
"Molecular Weight": 274.32300000000004,
"QED": 0.7198881098206841
} | C18H14N2O | ['[9*]n1ccc2c(C)cccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[8*]C[8*]', '[9*]n1ccc2c(C)cccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Cc1cc(C)n(CC(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -6.2865962,
"LogP": 1.7990399999999998,
"Molecular Weight": 345.35500000000013,
"QED": 0.8310082582150243
} | C17H19N3O5 | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[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*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -6.4050248000000005,
"LogP": 3.6502000000000017,
"Molecular Weight": 393.77400000000006,
"QED": 0.7413416579228785
} | C14H11ClF3N3O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CNC(=O)c1ccc(NC(=O)c2cc(C(C)=O)cs2)c(Cl)c1 | {
"ESOL (logS)": -6.5182400000000005,
"LogP": 3.216000000000001,
"Molecular Weight": 336.79999999999995,
"QED": 0.8416734108119756
} | C15H13ClN2O3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
O=[N+]([O-])c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.852047800000005,
"LogP": 4.698800000000004,
"Molecular Weight": 432.54900000000015,
"QED": 0.35828675731582704
} | C24H24N4O2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[5*]NC(=S)N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]NC(=S)N1CCN([5*])CC1', ['4', '5']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C(=O)N1CCN(Cc2ccc(Br)cn2)CC1 | {
"ESOL (logS)": -5.235584600000001,
"LogP": 2.1443000000000003,
"Molecular Weight": 326.2380000000001,
"QED": 0.8539237131589698
} | C14H20BrN3O | ['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(Br)cn1', ['8', '14']]] |
CCc1cc(C(=O)N2CCC(c3ccc4c(c3)OCO4)C(O)C2)[nH]n1 | {
"ESOL (logS)": -4.792556599999999,
"LogP": 1.6913999999999996,
"Molecular Weight": 343.38300000000004,
"QED": 0.8854567409428308
} | C18H21N3O4 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2c(c1)OCO2', ['15', '16']]] |
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12 | {
"ESOL (logS)": -8.414968000000002,
"LogP": 3.507200000000001,
"Molecular Weight": 406.36000000000007,
"QED": 0.5429725093987929
} | C20H17F3N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(O)CO', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1ccnc2c([16*])cccc12', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(O)CO', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2c([16*])cccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccnc2c([16*])cccc12', ['8', '16']]] |
FC(F)(F)c1ccnc(N2CCCC(Cn3cncn3)C2)n1 | {
"ESOL (logS)": -4.8624588,
"LogP": 2.003499999999999,
"Molecular Weight": 312.29900000000004,
"QED": 0.8674111672442993
} | C13H15F3N6 | ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[5*]N1CCCC([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCN(CC)C(=O)NC1CC(=O)N(Cc2ccccc2)C1 | {
"ESOL (logS)": -6.2946568,
"LogP": 1.8388999999999998,
"Molecular Weight": 289.379,
"QED": 0.8989740315027538
} | C16H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['... |
O=C(CCN1CCN(C(=O)c2cccc(F)c2)CC1)N1CCOCC1 | {
"ESOL (logS)": -5.226729200000001,
"LogP": 0.8323999999999998,
"Molecular Weight": 349.40600000000023,
"QED": 0.8081355159477832
} | C18H24FN3O3 | ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
O=C(NCCn1cnc2ccccc2c1=O)c1cnccn1 | {
"ESOL (logS)": -4.557267399999999,
"LogP": 0.6164999999999992,
"Molecular Weight": 295.302,
"QED": 0.7616462303270348
} | C15H13N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc2c1=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccnc1)c1cc2ccccc2o1 | {
"ESOL (logS)": -9.237336200000001,
"LogP": 3.128400000000002,
"Molecular Weight": 447.4910000000001,
"QED": 0.5560676987358493
} | C25H25N3O5 | ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[16*]c1cccnc1', '[14*]c1cc2ccccc2o1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
CCOc1cc(C(O)c2ccccc2)nc(OCC)n1 | {
"ESOL (logS)": -7.068875,
"LogP": 2.3557000000000006,
"Molecular Weight": 274.32,
"QED": 0.8756384088502038
} | C15H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[8*]C([8*])O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[8*]C([8*])O', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(C)c(NC(C)C(=O)NC(C)c2ccccc2)c1 | {
"ESOL (logS)": -8.2761904,
"LogP": 3.6312200000000017,
"Molecular Weight": 339.439,
"QED": 0.7524936734956692
} | C20H25N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccc... |
CCN1CCC[C@H]1CNC(=O)c1c(Cl)c(C)cc(O)c1OC | {
"ESOL (logS)": -6.793642400000001,
"LogP": 2.576720000000001,
"Molecular Weight": 326.82400000000007,
"QED": 0.8727401074610609
} | C16H23ClN2O3 | ['[4*]CC', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cc(C)c(Cl)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1c(O)cc(C)c(Cl)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cc(C)c(Cl)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1 | {
"ESOL (logS)": -11.565387600000003,
"LogP": 3.131900000000001,
"Molecular Weight": 464.5630000000002,
"QED": 0.5627049099731436
} | C22H29FN4O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '... |
Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCCCC2)cc1C | {
"ESOL (logS)": -6.957155400000001,
"LogP": 3.7067200000000025,
"Molecular Weight": 336.43900000000014,
"QED": 0.8549058585054344
} | C20H24N4O | ['[16*]c1ccc(C)c(C)c1', '[9*]n1cc([16*])c([14*])n1', '[8*]CCC#N', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CCC#N', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
O=C(Nc1ccccn1)NC1CC1 | {
"ESOL (logS)": -3.0149483999999993,
"LogP": 1.3655,
"Molecular Weight": 177.20699999999997,
"QED": 0.7163184087535763
} | C9H11N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(Cl)n3)cc2)CC1 | {
"ESOL (logS)": -9.638110400000002,
"LogP": 4.5602000000000045,
"Molecular Weight": 454.0620000000002,
"QED": 0.4729024622841665
} | C26H36ClN5 | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[4*]CC#Cc1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)(C)C', '[14*]c1ccnc(Cl)n1'] | [['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccnc(Cl)n1', ['5', '14']], ['[4*]C[8*]', '[4*]CC#Cc1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1cccc(C(=O)Nc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1 | {
"ESOL (logS)": -9.141822400000002,
"LogP": 5.309600000000003,
"Molecular Weight": 438.5120000000001,
"QED": 0.34655842241019486
} | C25H18N4O2S | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cc([16*])cs1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cc([16*])cs1', '[14*]c1nc2ccccc2[nH]1', ['14', '14']], ['[16*]c1cccc([16*])c1', '[14*]c1cc([16*])cs1', ['... |
COc1ccccc1NC(=O)Cn1c(C)cc(C)c(C(N)=O)c1=O | {
"ESOL (logS)": -5.883151400000001,
"LogP": 1.2113399999999999,
"Molecular Weight": 329.3560000000001,
"QED": 0.8601939745150877
} | C17H19N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)c([16*])c1=O', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[9*]n1c(C)cc(C)c([16*])c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)c([16*])c1=O', ['8', '9']]] |
O=C(CNC(=O)C1COc2ccccc2O1)Nc1nccs1 | {
"ESOL (logS)": -4.9057344,
"LogP": 1.0377999999999994,
"Molecular Weight": 319.34200000000004,
"QED": 0.8786497717177445
} | C14H13N3O4S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']]] |
CNc1nc(Cl)nc2c1ncn2[C@H]1CC(OP(=O)(O)O)[C@]2(COC(C)=O)CC12 | {
"ESOL (logS)": -7.118497600000001,
"LogP": 1.5134999999999998,
"Molecular Weight": 431.77300000000025,
"QED": 0.3487309920478292
} | C15H19ClN5O6P | ['[5*]NC', '[9*]n1cnc2c([14*])nc(Cl)nc21', '[15*]C1C[C@H]([15*])C2C[C@@]12[15*]', '[3*]OP(=O)(O)O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[15*]C1C[C@H]([15*])C2C[C@@]12[15*]', ['3', '15']], ['[5*]NC', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[4*]C[8*]', '[15*]C1C[C@H]([15*])C2C[C@@]12[15*]', ['8', '15']], ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[15*]C1C... |
C[C@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.794897600000002,
"LogP": 3.8007000000000026,
"Molecular Weight": 367.49300000000005,
"QED": 0.8776805028847822
} | C22H29N3O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)(C)C', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.0157312,
"LogP": 2.5644,
"Molecular Weight": 311.31600000000003,
"QED": 0.8051781786816018
} | C17H14FN3O2 | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
Cc1ccc(N2CCN(C(=O)c3ccoc3C)CC2=O)cc1 | {
"ESOL (logS)": -4.4745476,
"LogP": 2.38544,
"Molecular Weight": 298.34200000000004,
"QED": 0.8551291631192092
} | C17H18N2O3 | ['[16*]c1ccc(C)cc1', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc(C)cc1', ['10', '16']]] |
Cn1nc(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)ccc1=O | {
"ESOL (logS)": -5.0495428,
"LogP": 0.9774,
"Molecular Weight": 327.38400000000007,
"QED": 0.9081091363584988
} | C18H21N3O3 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N2CC(C(N)=O)CCC2C)c2cccnc12 | {
"ESOL (logS)": -5.0292916,
"LogP": 1.8177199999999998,
"Molecular Weight": 347.44000000000005,
"QED": 0.9162349041332261
} | C17H21N3O3S | ['[12*]S(=O)(=O)c1ccc(C)c2ncccc12', '[5*]N1CC([15*])CCC1C', '[6*]C(N)=O'] | [['[5*]N1CC([15*])CCC1C', '[12*]S(=O)(=O)c1ccc(C)c2ncccc12', ['5', '12']], ['[6*]C(N)=O', '[5*]N1CC([15*])CCC1C', ['6', '15']]] |
CC(=O)N1CCOc2nc(OCc3ccccc3)ccc21 | {
"ESOL (logS)": -5.074470000000001,
"LogP": 2.405900000000001,
"Molecular Weight": 284.31500000000005,
"QED": 0.8681966573429692
} | C16H16N2O3 | ['[1*]C(C)=O', '[5*]N1CCOc2nc([14*])ccc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCOc2nc([14*])ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOc2nc([14*])ccc21', ['3', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccccc1C[NH2+][C@@H](CO)C(C)C | {
"ESOL (logS)": -5.965308999999999,
"LogP": 0.7252999999999994,
"Molecular Weight": 251.34999999999994,
"QED": 0.6974291852377289
} | C14H23N2O2+ | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*][C@@H](CO)C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H](CO)C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC[NH2+][C@@H](COCC)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 | {
"ESOL (logS)": -6.8465816,
"LogP": 0.5782000000000005,
"Molecular Weight": 278.43800000000005,
"QED": 0.7408277753623396
} | C13H28NO3S+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C[C@H]([4*])[8*]', '[3*]O[3*]', '[4*]CC', '[15*][C@@H]1CCC[C@H](S(C)(=O)=O)C1'] | [['[3*]O[3*]', '[4*]C[C@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[15*][C@@H]1CCC[C@H](S(C)(=O)=O)C1', ['8', '15']]] |
COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c2c1OC(C)(C)C(O)C2 | {
"ESOL (logS)": -7.295714400000002,
"LogP": 2.8964200000000018,
"Molecular Weight": 460.47900000000027,
"QED": 0.42376029627728956
} | C24H28O9 | ['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c(O)c1C', '[6*]C(C)=O', '[8*]C[8*]', '[16*]c1c(O)c([16*])c2c(c1O)CC(O)C(C)(C)O2', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c(O)c1C', ['3', '16']], ['[6*]C(C)=O', '[16*]c1c([16*])c(O)c([16*])c(O)c1C', ['6', '16']], ['[6*]C(C)=O', '[16*]c1c(O)c([16*])c2c(c1O)CC(O)C(C)(C)O2', ['6', '16']], ['[8*]C[8*]', '[16*]c1c([16*])c(O)c([16*])c(O)c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(O)c([16*])c2c(c1O)CC(O)C(... |
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C(Cl)=C/c1ccccc1 | {
"ESOL (logS)": -9.504478400000002,
"LogP": 4.331900000000004,
"Molecular Weight": 476.9970000000001,
"QED": 0.48574081945243125
} | C26H33ClO6 | ['[8*]C(C)C', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2[15*]', '[3*]O[3*]', '[1*]C(=O)CO', '[3*]O[3*]', '[1*]C(=O)C(=[7*])Cl', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)CO', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])Cl', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2[15*]', ['3', '15']], ['[1*]C(=O)C(=[7*])Cl... |
CC(=O)Nc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F | {
"ESOL (logS)": -5.4664714000000005,
"LogP": 2.5355000000000008,
"Molecular Weight": 334.372,
"QED": 0.9378772233464093
} | C16H15FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N1CCc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2ccccc21', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '16']]] |
OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3cccc(F)c3)c2)cc1 | {
"ESOL (logS)": -11.895826400000004,
"LogP": 4.940400000000005,
"Molecular Weight": 421.51200000000017,
"QED": 0.5314163864086057
} | C26H28FNO3 | ['[8*]CO', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c... |
Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4C#N)cc3)ccc12 | {
"ESOL (logS)": -10.928836400000002,
"LogP": 5.544720000000004,
"Molecular Weight": 453.4940000000001,
"QED": 0.3685850639387648
} | C28H23NO5 | ['[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', '[8*]CCC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1C#N'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', ['3', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1C#N', ['16', '16']]] |
CC(C)Cc1nc(CN(C)C(=O)c2nn(C)c3c2CCCC3)no1 | {
"ESOL (logS)": -6.554942000000002,
"LogP": 2.1526000000000005,
"Molecular Weight": 331.4200000000002,
"QED": 0.8388123512227694
} | C17H25N5O2 | ['[8*]CC(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1CCCC2', ['6', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(COc2ccccc2)cc1 | {
"ESOL (logS)": -10.145141000000002,
"LogP": 4.5931400000000036,
"Molecular Weight": 402.49400000000014,
"QED": 0.6286633290269076
} | C25H26N2O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6... |
O=C(C1CC2C=CC1C21CC1)N1CCC(Oc2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.437455200000001,
"LogP": 3.797800000000003,
"Molecular Weight": 341.42600000000004,
"QED": 0.7828689038061044
} | C21H24FNO2 | ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C21CC1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C21CC1', ['6', '15']]] |
CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(C#N)cc2F)c1 | {
"ESOL (logS)": -7.103213600000001,
"LogP": 3.9515800000000016,
"Molecular Weight": 345.761,
"QED": 0.8797089385918789
} | C17H13ClFN3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1F'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1F', ['6', '16']]] |
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