smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccccc1S(=O)(=O)NCCc1c[nH]c2ccc(F)cc12 | {
"ESOL (logS)": -7.8971318,
"LogP": 2.8366000000000007,
"Molecular Weight": 348.39900000000006,
"QED": 0.7195079142562646
} | C17H17FN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12', ['8', '16']]] |
Cc1cc(Br)c(Cl)[n+](C)c1 | {
"ESOL (logS)": -2.6216456000000004,
"LogP": 2.2354200000000004,
"Molecular Weight": 221.50500000000002,
"QED": 0.4672579243153931
} | C7H8BrClN+ | ['Cc1cc(Br)c(Cl)[n+](C)c1'] | [] |
CNC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 | {
"ESOL (logS)": -3.7019912000000006,
"LogP": 1.5419999999999998,
"Molecular Weight": 291.3760000000001,
"QED": 0.8242352987806776
} | C14H17N3O2S | ['[5*]NC', '[1*]C(=O)C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCCC3'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCCC3', ['8', '14']]] |
CCc1ncnc(N2CCCCC2)c1C#Cc1ccc(NC)nc1 | {
"ESOL (logS)": -5.462307600000001,
"LogP": 2.865800000000001,
"Molecular Weight": 321.428,
"QED": 0.8811152747123449
} | C19H23N5 | ['[8*]CC', '[14*]c1ccc(C#Cc2c([14*])ncnc2[14*])cn1', '[5*]N1CCCCC1', '[5*]NC'] | [['[5*]N1CCCCC1', '[14*]c1ccc(C#Cc2c([14*])ncnc2[14*])cn1', ['5', '14']], ['[5*]NC', '[14*]c1ccc(C#Cc2c([14*])ncnc2[14*])cn1', ['5', '14']], ['[8*]CC', '[14*]c1ccc(C#Cc2c([14*])ncnc2[14*])cn1', ['8', '14']]] |
Cc1ccc(C)c(OC(C)C(=O)NCCS(C)(=O)=O)c1 | {
"ESOL (logS)": -6.5821005999999995,
"LogP": 1.23154,
"Molecular Weight": 299.392,
"QED": 0.8573281678847497
} | C14H21NO4S | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CCS(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(CNc2nccc(-c3ncn(Cc4cccc(C#N)c4)c3-c3ccc(F)cc3)n2)cc1 | {
"ESOL (logS)": -11.856094800000005,
"LogP": 5.686880000000005,
"Molecular Weight": 490.54200000000014,
"QED": 0.3007664502480051
} | C29H23FN6O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[9*]n1cnc([14*])c1[14*]', '[8*]C[8*]', '[16*]c1cccc(C#N)c1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[14*]c1ccnc([14*])n1... |
CC(C)CC(C(=O)NCc1ccccc1F)N1CCCCC1=O | {
"ESOL (logS)": -7.876062600000001,
"LogP": 2.8691000000000013,
"Molecular Weight": 320.40800000000013,
"QED": 0.876019187954246
} | C18H25FN2O2 | ['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccccc1O | {
"ESOL (logS)": -5.664415,
"LogP": 2.1567000000000003,
"Molecular Weight": 317.37,
"QED": 0.846612243679007
} | C15H15N3O3S | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[10*]N1CCCC1=O', '[14*]c1csc([14*])n1', ['10', '14']]] |
COc1ccc2c(CC(=O)N3CCCC(C(F)(F)F)C3)coc2c1 | {
"ESOL (logS)": -6.362663800000001,
"LogP": 3.7848000000000033,
"Molecular Weight": 341.32900000000006,
"QED": 0.8531085239421121
} | C17H18F3NO3 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
COc1ncncc1NC(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 | {
"ESOL (logS)": -6.247290400000001,
"LogP": 1.9004199999999998,
"Molecular Weight": 339.35900000000004,
"QED": 0.6532897257738057
} | C16H17N7O2 | ['[3*]OC', '[14*]c1ncncc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncncc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])... |
CN(C)C(=O)COC(=O)c1ccccc1 | {
"ESOL (logS)": -3.7337277999999996,
"LogP": 0.9315999999999999,
"Molecular Weight": 207.229,
"QED": 0.6926096508411038
} | C11H13NO3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCCN(C)C(=O)C1CCN(C(=O)NCc2cnn(C)c2)CC1 | {
"ESOL (logS)": -7.0379284,
"LogP": 1.6002,
"Molecular Weight": 335.45200000000006,
"QED": 0.8582806722573781
} | C17H29N5O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8'... |
CC(C)c1ccc(C(CCO)Nc2ccncn2)cc1 | {
"ESOL (logS)": -7.5418848,
"LogP": 3.135600000000001,
"Molecular Weight": 271.364,
"QED": 0.8471316954334357
} | C16H21N3O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]C([8*])CCO', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])CCO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc([N+](=O)[O-])c1C1OC(=O)NC1=O | {
"ESOL (logS)": -3.7353953999999994,
"LogP": 0.9108999999999996,
"Molecular Weight": 252.182,
"QED": 0.6323022492951307
} | C10H8N2O6 | ['[3*]OC', '[16*]c1cccc([N+](=O)[O-])c1[16*]', '[13*]C1OC(=O)NC1=O'] | [['[3*]OC', '[16*]c1cccc([N+](=O)[O-])c1[16*]', ['3', '16']], ['[13*]C1OC(=O)NC1=O', '[16*]c1cccc([N+](=O)[O-])c1[16*]', ['13', '16']]] |
CC(C)(O)CN1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1 | {
"ESOL (logS)": -7.557806000000003,
"LogP": 4.048000000000004,
"Molecular Weight": 419.9300000000002,
"QED": 0.6903672434842695
} | C21H22ClNO4S | ['[4*]CC(C)(C)O', '[5*]N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1'] | [['[4*]CC(C)(C)O', '[5*]N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1', ['4', '5']]] |
O=C(CCc1ccccc1Cl)NCCN1CCOCC1 | {
"ESOL (logS)": -6.9403776,
"LogP": 1.721,
"Molecular Weight": 296.79800000000006,
"QED": 0.8690078865116283
} | C15H21ClN2O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1cc(C(=O)NCCC2CN(Cc3ccco3)CCO2)[nH]n1 | {
"ESOL (logS)": -6.63111,
"LogP": 1.3320199999999995,
"Molecular Weight": 318.37700000000007,
"QED": 0.8394158981725331
} | C16H22N4O3 | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COCCCNC(=O)CNc1cccc(F)c1F | {
"ESOL (logS)": -7.2547836,
"LogP": 1.5293999999999996,
"Molecular Weight": 258.26800000000003,
"QED": 0.7291744582879117
} | C12H16F2N2O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']]] |
CCC(=O)N1CCN(Cc2cc(Cl)c(OC)cc2Cl)CC1 | {
"ESOL (logS)": -6.581112600000001,
"LogP": 3.0562000000000014,
"Molecular Weight": 331.24300000000005,
"QED": 0.8500943556370983
} | C15H20Cl2N2O2 | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cc(Cl)c([16*])cc1Cl', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)c([16*])cc1Cl', ['8', '16']]] |
O=C1NC2(CCN(C(=O)Cc3ccccn3)CC2)CC1c1ccccc1 | {
"ESOL (logS)": -5.4045608000000005,
"LogP": 2.2889999999999997,
"Molecular Weight": 349.4340000000001,
"QED": 0.9247402303577922
} | C21H23N3O2 | ['[5*]N1CCC2(CC1)CC([15*])C(=O)N2', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)CC([15*])C(=O)N2', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CCC2(CC1)CC([15*])C(=O)N2', '[16*]c1ccccc1', ['15', '16']]] |
O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1 | {
"ESOL (logS)": -6.228158800000001,
"LogP": 4.095300000000002,
"Molecular Weight": 298.729,
"QED": 0.7649238550823668
} | C16H11ClN2O2 | ['[6*]C(=O)O', '[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccncc1'] | [['[6*]C(=O)O', '[14*]c1cc([16*])c([14*])[nH]1', ['6', '16']], ['[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
CCC1CCC([NH+](C)[C@@H]2CCCC(C)(C)[C@@H]2O)CC1 | {
"ESOL (logS)": -5.044467999999999,
"LogP": 2.4094999999999995,
"Molecular Weight": 268.465,
"QED": 0.8070848099205147
} | C17H34NO+ | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*][NH+]([5*])C', '[15*][C@@H]1CCCC(C)(C)[C@@H]1O'] | [['[5*][NH+]([5*])C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*][NH+]([5*])C', '[15*][C@@H]1CCCC(C)(C)[C@@H]1O', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
COc1ccccc1N1C(=O)CC(S)C1=O | {
"ESOL (logS)": -3.2529829999999995,
"LogP": 1.2569,
"Molecular Weight": 237.27999999999997,
"QED": 0.6218873931453517
} | C11H11NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)CC(S)C1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[10*]N1C(=O)CC(S)C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
O=C1CCN=C(c2ccccc2F)c2cc(Cl)ccc21 | {
"ESOL (logS)": -4.690697200000002,
"LogP": 3.9029000000000025,
"Molecular Weight": 287.721,
"QED": 0.7819244532546317
} | C16H11ClFNO | ['O=C1CCN=C(c2ccccc2F)c2cc(Cl)ccc21'] | [] |
C#CCNC(=O)C1CC1c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.2169328,
"LogP": 1.3107,
"Molecular Weight": 257.289,
"QED": 0.8305299994267316
} | C15H15NO3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccc2c(c1)OCCO2', ['15', '16']]] |
COc1ccc2[nH]cc(/C=C/C(=O)c3ccccc3)c2c1 | {
"ESOL (logS)": -6.887140600000002,
"LogP": 4.072600000000002,
"Molecular Weight": 277.32300000000004,
"QED": 0.5766217629138509
} | C18H15NO2 | ['[3*]OC', '[7*]=Cc1c[nH]c2ccc([16*])cc12', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=Cc1c[nH]c2ccc([16*])cc12', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1c[nH]c2ccc([16*])cc12', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CC(O)CCOP(=O)(N(CCCl)CCCl)N1CC1 | {
"ESOL (logS)": -10.2004838,
"LogP": 1.9772,
"Molecular Weight": 319.16900000000004,
"QED": 0.37903120689388653
} | C10H21Cl2N2O3P | ['[4*]CCC(C)O', '[3*]OP(=O)(N(CCCl)CCCl)N1CC1'] | [['[3*]OP(=O)(N(CCCl)CCCl)N1CC1', '[4*]CCC(C)O', ['3', '4']]] |
Cl.O=C(O)C1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -10.531156800000002,
"LogP": 4.927700000000004,
"Molecular Weight": 430.7590000000001,
"QED": 0.6766124426048561
} | C20H22Cl3NO3 | ['Cl', '[6*]C(=O)O', '[5*]N1CCC([15*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)C(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -14.169861000000003,
"LogP": 7.198100000000006,
"Molecular Weight": 667.5899999999999,
"QED": 0.18849215036331027
} | C30H26F9NO4S | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[5*]N1CCC([15*])(S(=... |
O=C(NC1CCN(c2nccs2)CC1)c1cccc2ccccc12 | {
"ESOL (logS)": -6.150090600000001,
"LogP": 3.6951000000000027,
"Molecular Weight": 337.4480000000001,
"QED": 0.7925796676765982
} | C19H19N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1nccs1', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
COc1ccc2cc([C@H](C)[NH+]3CCC(C(=O)N[C@@H](C)C(C)C)CC3)ccc2c1 | {
"ESOL (logS)": -8.513997200000002,
"LogP": 3.365000000000002,
"Molecular Weight": 383.55600000000015,
"QED": 0.8031981980969244
} | C24H35N2O2+ | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[4*][C@H]([8*])C', '[5*][NH+]1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', ['6', '15']], ['[4*][C@H]([8*])C', '[16*]c1ccc2cc([16*])ccc2c1', ... |
Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -4.322168600000001,
"LogP": 3.722520000000002,
"Molecular Weight": 257.255,
"QED": 0.8020436212014951
} | C13H14F3NO | ['[14*]c1[nH]c2cc([16*])ccc2c1C', '[8*]C(C)(C)O', '[8*]C(F)(F)F'] | [['[8*]C(C)(C)O', '[14*]c1[nH]c2cc([16*])ccc2c1C', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1[nH]c2cc([16*])ccc2c1C', ['8', '16']]] |
Cc1ccccc1C1CCCN1C(=O)c1ccc(-c2ccco2)[nH]c1=O | {
"ESOL (logS)": -6.426083000000002,
"LogP": 3.920620000000003,
"Molecular Weight": 348.40200000000004,
"QED": 0.7799877975141649
} | C21H20N2O3 | ['[16*]c1ccccc1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1C', ['13', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
CC(=O)Nc1ccc(SCCOc2cccc(F)c2)cc1 | {
"ESOL (logS)": -8.401094800000001,
"LogP": 3.9552000000000023,
"Molecular Weight": 305.37399999999997,
"QED": 0.6483793707163411
} | C16H16FNO2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
N#Cc1cccc(CNC(=O)CCCC(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.8880724,
"LogP": 3.366780000000002,
"Molecular Weight": 324.35499999999996,
"QED": 0.7939135845147343
} | C19H17FN2O2 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CCNC(=O)CNC(=O)C(C)(C)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.8324182,
"LogP": 2.5233000000000008,
"Molecular Weight": 317.216,
"QED": 0.876600059209127
} | C14H18Cl2N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCOc1cccnc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C | {
"ESOL (logS)": -5.572897200000001,
"LogP": 1.9229999999999996,
"Molecular Weight": 326.3560000000001,
"QED": 0.7944011359007243
} | C17H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']]] |
Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)cc1F | {
"ESOL (logS)": -2.5232962,
"LogP": 0.3506200000000002,
"Molecular Weight": 320.388,
"QED": 0.7339023254569712
} | C17H23FN3O2+ | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
Cc1cccc2cc(CN(Cc3cccnc3)C(=O)c3ccccc3F)c(Cl)nc12 | {
"ESOL (logS)": -9.456491000000002,
"LogP": 5.5733200000000025,
"Molecular Weight": 419.88700000000006,
"QED": 0.39692390547140904
} | C24H19ClFN3O | ['[16*]c1cc2cccc(C)c2nc1Cl', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2cccc(C)c2nc1Cl', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC1(c2cccc([N+](=O)[O-])c2)NC(=O)NC1=O | {
"ESOL (logS)": -2.7913558,
"LogP": 0.6494000000000001,
"Molecular Weight": 235.199,
"QED": 0.44601339468247203
} | C10H9N3O4 | ['[13*]C1(C)NC(=O)NC1=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[13*]C1(C)NC(=O)NC1=O', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
O=C(NCc1cccnc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 | {
"ESOL (logS)": -6.3298612,
"LogP": 1.9701999999999997,
"Molecular Weight": 324.29600000000005,
"QED": 0.3218150730665969
} | C16H12N4O4 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 | {
"ESOL (logS)": -9.732023200000008,
"LogP": 5.802300000000006,
"Molecular Weight": 483.6410000000004,
"QED": 0.3885928974968031
} | C28H29N5OS | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1cc2ccccc2s1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1cc2ccccc2s1', ['14'... |
O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(-c3ccoc3)nn2c1 | {
"ESOL (logS)": -7.627681000000003,
"LogP": 4.531900000000003,
"Molecular Weight": 403.3200000000001,
"QED": 0.5221560162581892
} | C18H12F3N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2n1', '[16*]c1ccoc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2n1', ['5', '16']], ['[14*]c1nc2ccc([16*])cn2n1', '[16*]c1ccoc1', ['14', '16']]] |
CC(c1ccccc1)N(O)C(N)=O | {
"ESOL (logS)": -3.1293083999999993,
"LogP": 1.5174999999999998,
"Molecular Weight": 180.20699999999997,
"QED": 0.5348600006879108
} | C9H12N2O2 | ['[8*]C(C)N(O)C(N)=O', '[16*]c1ccccc1'] | [['[8*]C(C)N(O)C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(=O)N1CCCC(C2OCCO2)C1)c1ccccc1 | {
"ESOL (logS)": -5.0914896,
"LogP": 1.0279,
"Molecular Weight": 318.373,
"QED": 0.9001715062008149
} | C17H22N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[13*]C1OCCO1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[13*]C1OCCO1', '[5*]N1CCCC([15*])C1', ['13', '15']]] |
Cc1csc(-c2ccc(CNc3nc(N[C@H]4CC[C@H](N)CC4)nc4c3ncn4C(C)C)cc2)c1.Cl | {
"ESOL (logS)": -11.349874000000005,
"LogP": 6.159820000000006,
"Molecular Weight": 512.1270000000003,
"QED": 0.27488870220870537
} | C26H34ClN7S | ['[14*]c1cc(C)cs1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', '[8*]C(C)C', 'Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1... |
Cc1ccc([C@](C)(O)Cc2nc(C)c(C)s2)cc1C | {
"ESOL (logS)": -5.914582800000002,
"LogP": 3.8269800000000034,
"Molecular Weight": 275.41700000000003,
"QED": 0.92326072641965
} | C16H21NOS | ['[16*]c1ccc(C)c(C)c1', '[8*]C[C@@]([8*])(C)O', '[14*]c1nc(C)c(C)s1'] | [['[8*]C[C@@]([8*])(C)O', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[8*]C[C@@]([8*])(C)O', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
Cc1sc2nc(SCCCO)nc(N)c2c1C | {
"ESOL (logS)": -5.4320982,
"LogP": 2.36484,
"Molecular Weight": 269.395,
"QED": 0.5062909432884031
} | C11H15N3OS2 | ['[14*]c1nc(N)c2c(C)c(C)sc2n1', '[11*]S[11*]', '[4*]CCCO'] | [['[4*]CCCO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(N)c2c(C)c(C)sc2n1', ['11', '14']]] |
Cc1nc(CCNC(=O)N(CCC(C)C)C2CC2)cs1 | {
"ESOL (logS)": -8.612698,
"LogP": 3.214120000000002,
"Molecular Weight": 295.45199999999994,
"QED": 0.8392382495490449
} | C15H25N3OS | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCC(C)C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
O=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O | {
"ESOL (logS)": -10.091215400000003,
"LogP": 5.705100000000005,
"Molecular Weight": 421.4520000000001,
"QED": 0.30775125872349657
} | C27H19NO4 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1O', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', '[7*]=Cc1ccc2ccccc2n1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '7']], ['[7*]=Cc1ccc(C=[7*])cc1', '[7*]=Cc1ccc2ccccc2n1', ['7', '7']]] |
C[C@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccccc2O1 | {
"ESOL (logS)": -6.824212600000002,
"LogP": 4.240400000000002,
"Molecular Weight": 401.41300000000024,
"QED": 0.7197958266480873
} | C21H21F2N3O3 | ['[5*]N[C@@H]1C[C@@]([13*])(C)Oc2ccccc21', '[8*]C(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2'] | [['[1*]C([1*])=O', '[5*]N[C@@H]1C[C@@]([13*])(C)Oc2ccccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['5', '16']], ['[8*]C(F)F', '[5*]N[C@@H]1C[C@@]([13*])(C)Oc2ccccc21', ['8', '13']]] |
O=C(CNC(=O)c1cccc2cccnc12)NCc1ccco1 | {
"ESOL (logS)": -6.242435,
"LogP": 1.874,
"Molecular Weight": 309.32500000000005,
"QED": 0.7533827384801008
} | C17H15N3O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cccnc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3 | {
"ESOL (logS)": -4.2448546,
"LogP": 1.4596,
"Molecular Weight": 289.24300000000005,
"QED": 0.5040638786919929
} | C14H11NO6 | ['[7*]=C(O)c1cn(C)c2cc3c(cc12)OCO3', '[7*]=CC(=O)C(=O)O'] | [['[7*]=C(O)c1cn(C)c2cc3c(cc12)OCO3', '[7*]=CC(=O)C(=O)O', ['7', '7']]] |
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1 | {
"ESOL (logS)": -9.059072200000001,
"LogP": 3.2170000000000014,
"Molecular Weight": 420.3810000000001,
"QED": 0.18792088206647323
} | C21H16N4O6 | ['[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc([N+](=O)[O-])c1', ['9', '16']]] |
Cc1ncc(COc2cc3c(cc2CO)OCO3)s1 | {
"ESOL (logS)": -5.488223,
"LogP": 2.25152,
"Molecular Weight": 279.31699999999995,
"QED": 0.9297877394124763
} | C13H13NO4S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', ['3', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[8*]CO', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '16']]] |
O=C(NCCCc1nc2ccccc2[nH]1)c1ccccc1 | {
"ESOL (logS)": -6.850991600000001,
"LogP": 2.9255000000000013,
"Molecular Weight": 279.3430000000001,
"QED": 0.7054636207506768
} | C17H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
NC(=O)Nc1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -5.8655628,
"LogP": 2.3854000000000006,
"Molecular Weight": 305.284,
"QED": 0.8100064227048928
} | C15H13F2N3O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(N)=O', '[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*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#Cc1nc(NCCN2CCOCC2)c2nc(C)n(-c3ccc(OC)c(OC)c3)c2n1 | {
"ESOL (logS)": -8.155339399999999,
"LogP": 1.8665199999999993,
"Molecular Weight": 422.48900000000015,
"QED": 0.5777667732332754
} | C22H26N6O3 | ['[9*]n1c(C)nc2c([14*])nc(C#C)nc21', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc(C#C)nc21', ['5', '14']], ['[9*]n1c(C)nc2c([14*])nc(C#C)nc21', '[16*]c1ccc([16*])c([... |
CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccccc2)s1 | {
"ESOL (logS)": -8.7580392,
"LogP": 3.152400000000002,
"Molecular Weight": 346.456,
"QED": 0.8354807440651684
} | C17H22N4O2S | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(C(CCO)c2ccc(C)cc2)cc1OC | {
"ESOL (logS)": -8.013207800000002,
"LogP": 3.5265200000000023,
"Molecular Weight": 286.37100000000004,
"QED": 0.8826402133274769
} | C18H22O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C([8*])CCO', '[16*]c1ccc(C)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C([8*])CCO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C([8*])CCO', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc(=O)[nH]c(C)c1CC(=O)NCc1cn[nH]c1 | {
"ESOL (logS)": -3.9382731999999994,
"LogP": -0.03126000000000023,
"Molecular Weight": 261.28499999999997,
"QED": 0.7184874040482312
} | C12H15N5O2 | ['[16*]c1c(C)nc(=O)[nH]c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(=O)[nH]c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1 | {
"ESOL (logS)": -8.7442668,
"LogP": 3.038820000000001,
"Molecular Weight": 366.4210000000001,
"QED": 0.6725407669279286
} | C20H22N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[14*]c1ccc(C)o1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[1*]C(=O)C[C@H]([4*])[... |
C=CCOc1ccc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc1 | {
"ESOL (logS)": -10.929938000000002,
"LogP": 2.934100000000001,
"Molecular Weight": 371.5250000000001,
"QED": 0.4371096909182295
} | C22H33N3O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1=CC(C)(C)NC1(C)C'] | [['[1*]C(=O)C1=CC(C)(C)NC1(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
O=c1[nH]nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cn12 | {
"ESOL (logS)": -3.4571358,
"LogP": 0.7695999999999994,
"Molecular Weight": 330.369,
"QED": 0.7516678211195938
} | C15H14N4O3S | ['[12*]S(=O)(=O)c1ccc2n[nH]c(=O)n2c1', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[12*]S(=O)(=O)c1ccc2n[nH]c(=O)n2c1', ['5', '12']]] |
CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -8.489419400000001,
"LogP": 2.8104000000000005,
"Molecular Weight": 478.52700000000027,
"QED": 0.3038828653342538
} | C20H19FN4O5S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2cc([N+](=O)[O-])ccc21', '[16*]c1ccc(F)cc1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[9*]n1c([14*])nc2cc([N+](=O)[O-])ccc21', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc([N+](=O)[O-])ccc21', ['11', '14']]] |
CCCC(=O)N(Cc1ccco1)c1nc2c(OC)cccc2s1 | {
"ESOL (logS)": -8.664191800000001,
"LogP": 4.231200000000004,
"Molecular Weight": 330.409,
"QED": 0.6784560581017843
} | C17H18N2O3S | ['[1*]C(=O)CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1nc2c([16*])cccc2s1', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cccc(C(C)CC(=O)N(C)c2cccnc2OC)c1 | {
"ESOL (logS)": -8.016089000000001,
"LogP": 3.2554000000000016,
"Molecular Weight": 314.38500000000005,
"QED": 0.8210370049879693
} | C18H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC([8*])C', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC([8*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOC(=O)C1(C)CCN(C(=O)CSc2ccccc2Cl)CC1 | {
"ESOL (logS)": -7.765556400000001,
"LogP": 3.6239000000000026,
"Molecular Weight": 355.88700000000006,
"QED": 0.5974554299151634
} | C17H22ClNO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
CCOC(=O)[C@@H]1CCN2CN(c3ccc(OC)cc3)N=C(c3ccccc3)[C@@]12c1ccccc1 | {
"ESOL (logS)": -9.642684600000003,
"LogP": 4.657500000000005,
"Molecular Weight": 455.5580000000001,
"QED": 0.5063657738192372
} | C28H29N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1CCN2CN(c3ccc([16*])cc3)N=C(c3ccccc3)[C@@]12[15*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[15*][C@@H]1CCN2CN(c3ccc([16*])cc3)N=C(c3ccccc3)[C@@]12[15*]', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CCN2CN(c3ccc([16*])cc3)N=C(c3ccccc3)[C@@]12[15*]', ['6', '15']], ['[15*][C@@H]1CCN2CN(c3ccc([16*])cc3)N=C(c3ccccc3)[C@... |
CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2)cc(-c2nnnn2C)c1 | {
"ESOL (logS)": -10.620272400000001,
"LogP": 3.7939000000000025,
"Molecular Weight": 483.5670000000001,
"QED": 0.5090519862878786
} | C25H31F2N7O | ['[8*]CC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[4*]CC[8*]', '[16*]c1ccc(F)c(F)c1', '[14*]c1nnnn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']], ['[8*]CC', '[16*]c1c... |
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Br)c3)C(=O)[C@@]21Cc1ccccc1 | {
"ESOL (logS)": -9.901926400000004,
"LogP": 4.883620000000004,
"Molecular Weight": 572.4590000000003,
"QED": 0.32266289789457764
} | C30H26BrN3O4 | ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', '[16*]c1ccc(C)cc1', '[16*]c1cccc(Br)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*]... |
CCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc1F | {
"ESOL (logS)": -9.432585600000003,
"LogP": 5.781600000000004,
"Molecular Weight": 437.4480000000001,
"QED": 0.36864249615196676
} | C23H16FNO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1noc([14*])c1[16*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccc2c(c1)OCO2', ['14', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccsc1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[14*]c1noc([14*])c1[16... |
CCCCCCC(O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C | {
"ESOL (logS)": -16.061803,
"LogP": 4.292700000000003,
"Molecular Weight": 485.71000000000026,
"QED": 0.2581844426101454
} | C26H51N3O5 | ['[4*][C@@H](CCC)C(O)CCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CCC)C(O)CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](... |
Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1 | {
"ESOL (logS)": -4.078560400000001,
"LogP": 2.6070399999999996,
"Molecular Weight": 233.246,
"QED": 0.8097430918626196
} | C12H12FN3O | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[14*]c1cc(F)nc(N)n1'] | [['[3*]O[3*]', '[14*]c1cc(F)nc(N)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']]] |
OC(c1ccccc1)(c1ccccc1)c1ncn[nH]1 | {
"ESOL (logS)": -4.603998799999999,
"LogP": 2.0888999999999993,
"Molecular Weight": 251.28900000000002,
"QED": 0.7489084176827763
} | C15H13N3O | ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[14*]c1ncn[nH]1'] | [['[8*]C([8*])([8*])O', '[14*]c1ncn[nH]1', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C(=O)OCc2ccc(O)cc2)c1 | {
"ESOL (logS)": -10.370607600000007,
"LogP": 6.866520000000006,
"Molecular Weight": 478.5000000000003,
"QED": 0.2779341947805224
} | C30H22O6 | ['[16*]c1cccc(C)c1', '[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1cccc(C)c1', ['14', '16']], ['[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1ccc2c(c1... |
CCCCCn1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21 | {
"ESOL (logS)": -9.540302600000004,
"LogP": 6.146100000000006,
"Molecular Weight": 364.5580000000002,
"QED": 0.3963943686209355
} | C23H28N2S | ['[8*]CCCCC', '[9*]n1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21'] | [['[8*]CCCCC', '[9*]n1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21', ['8', '9']]] |
COC(=O)CC1CN(Cc2cnc(-c3ccc(C)cc3)s2)CCO1 | {
"ESOL (logS)": -7.107927000000002,
"LogP": 2.8824200000000015,
"Molecular Weight": 346.4520000000001,
"QED": 0.7793857199058679
} | C18H22N2O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COC(=O)/C=C/C(=O)N[C@H](COC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)c1ccccc1 | {
"ESOL (logS)": -14.456412600000004,
"LogP": 5.149900000000004,
"Molecular Weight": 627.738,
"QED": 0.1520245840000911
} | C36H41N3O7 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])(C)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]... |
NC(=O)COC(=O)c1ccc(Oc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -6.626458400000001,
"LogP": 2.3992000000000004,
"Molecular Weight": 307.252,
"QED": 0.8603178040554323
} | C15H11F2NO4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(C1CC=CC1)N1C[C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 | {
"ESOL (logS)": -4.446960799999999,
"LogP": 0.9859999999999993,
"Molecular Weight": 327.384,
"QED": 0.7767835354034124
} | C18H21N3O3 | ['[1*]C([6*])=O', '[15*]C1CC=CC1', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[8*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1 | {
"ESOL (logS)": -17.934462800000006,
"LogP": 8.057200000000005,
"Molecular Weight": 850.7140000000007,
"QED": 0.09670672307703652
} | C40H32F10N6O4+2 | ['[5*]N(C)C', '[1*]C(=O)C[n+]1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])o1', '[1*]C(=O)C[n+]1ccc([16*])cc1', '[5*]N(C)C', '[8*]C(F)(F)C(F)(F)F', '[8*]C(F)(F)C(F)(F)F'] | [['[1*]C(=O)C[n+]1ccc([16*])cc1', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[n+]1ccc([16*])cc1', '[5*]N(C)C', ['1', '5']], ['[8*]C(F)(F)C(F)(F)F', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]C(F)(F)C(F)(F)F', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[14*]c1nc([14*])c([14*])o1', '[1*]C(=O)C[n+]1ccc([16*])cc1', ['... |
C#CCN1CCN(C(=O)NCCNC(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.4067206,
"LogP": 0.43829999999999975,
"Molecular Weight": 320.41800000000006,
"QED": 0.6110858847807721
} | C15H20N4O2S | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(F)c4)cs3)nsc2n(C)c1=O | {
"ESOL (logS)": -7.922657000000002,
"LogP": 3.036100000000001,
"Molecular Weight": 515.4700000000001,
"QED": 0.409668830986475
} | C19H13F4N5O4S2 | ['[14*]c1nsc2c1c(=O)n(C)c(=O)n2C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c(F)c1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nsc2c1c(=O)n(C)c(=O)n2C', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccccc1O | {
"ESOL (logS)": -5.7010878,
"LogP": 2.2844,
"Molecular Weight": 310.309,
"QED": 0.5156549695077502
} | C17H14N2O4 | ['[7*]=CC(=O)N/N=C/c1ccccc1O', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[7*]=CC(=O)N/N=C/c1ccccc1O', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
COc1cc(/C=C/C(=O)N(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"ESOL (logS)": -10.740465600000004,
"LogP": 4.726900000000005,
"Molecular Weight": 527.5030000000002,
"QED": 0.4440980932193853
} | C26H24F3N5O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N(C)C', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1cccc2c1C(=O)N(C)C2'] | [['[1*]C(=O)C=[7*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1C(=O)N(C)C2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])c([16*])... |
O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)N1Cc2cccnc2C1 | {
"ESOL (logS)": -8.885138200000004,
"LogP": 4.656000000000002,
"Molecular Weight": 495.4610000000002,
"QED": 0.3723529259446641
} | C25H20F3N5O3 | ['[1*]C([6*])=O', '[16*]c1cc(O)cc(O)c1[16*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1Cc2cccnc2C1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cccnc2C1', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(O)cc(O)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)cc(O)c1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8... |
CCCCCN(C(=O)CCl)c1cc(C(=O)Nc2cccnc2Cl)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -11.996156800000001,
"LogP": 5.768100000000004,
"Molecular Weight": 462.29900000000004,
"QED": 0.3080094458786518
} | C20H20Cl2F3N3O2 | ['[4*]CCCCC', '[5*]N([5*])[5*]', '[1*]C(=O)CCl', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1Cl', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCl', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*... |
COc1cccc(C(=O)CSc2nnc(-c3ccccc3)n2N)c1 | {
"ESOL (logS)": -7.527304599999999,
"LogP": 2.642499999999999,
"Molecular Weight": 340.408,
"QED": 0.42186828175764884
} | C17H16N4O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CCC#N)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -8.6175276,
"LogP": 4.1180600000000025,
"Molecular Weight": 334.3790000000001,
"QED": 0.8602735636148099
} | C19H18N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc... |
Cc1ccccc1CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O | {
"ESOL (logS)": -7.199073200000002,
"LogP": 3.6011200000000025,
"Molecular Weight": 364.898,
"QED": 0.8311910924415206
} | C18H21ClN2O2S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1CCCN([5*])S1(=O)=O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 | {
"ESOL (logS)": -12.522503200000006,
"LogP": 4.099400000000003,
"Molecular Weight": 520.6260000000004,
"QED": 0.3727761234966826
} | C30H36N2O6 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)CC(C)O2', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)CC(C)O2', ['6', '16']], ['[4*]CC[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... |
O=C(NCCCOCc1ccccc1)c1cnc2n(c1=O)CCS2 | {
"ESOL (logS)": -7.7616198,
"LogP": 1.6857,
"Molecular Weight": 345.42400000000015,
"QED": 0.6105478248524222
} | C17H19N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cnc2n(c1=O)CCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2n(c1=O)CCS2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1nn2c(=O)cc(CN3CC(C)OC(C)C3)nc2s1 | {
"ESOL (logS)": -4.343361399999999,
"LogP": 1.3226,
"Molecular Weight": 308.407,
"QED": 0.8557633048749473
} | C14H20N4O2S | ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[4*]C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']]] |
CC(NC(C)c1ccccc1N(C)C)C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.143431400000001,
"LogP": 1.6504999999999999,
"Molecular Weight": 305.4220000000001,
"QED": 0.8983093544807094
} | C17H27N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[5*]N(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1occc1C(=O)NNC(=O)c1cc(Cl)ccc1O | {
"ESOL (logS)": -3.9588494000000005,
"LogP": 2.0218200000000004,
"Molecular Weight": 294.694,
"QED": 0.7389986302813908
} | C13H11ClN2O4 | ['[16*]c1ccoc1C', '[6*]C(=O)NNC([6*])=O', '[16*]c1cc(Cl)ccc1O'] | [['[6*]C(=O)NNC([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']]] |
CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccnc(N)c1 | {
"ESOL (logS)": -5.532407600000001,
"LogP": 2.1569000000000003,
"Molecular Weight": 285.41300000000007,
"QED": 0.8873848201032315
} | C13H23N3O2S | ['[4*]C(C)(C)CC(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccnc(N)c1'] | [['[4*]C(C)(C)CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccnc(N)c1', ['5', '12']]] |
Cn1cc(Cl)cc1C(=O)c1c(-c2ccncc2)[nH]n(C)c1=O | {
"ESOL (logS)": -4.8867666,
"LogP": 1.9982999999999993,
"Molecular Weight": 316.74800000000005,
"QED": 0.7511128507711211
} | C15H13ClN4O2 | ['[14*]c1cc(Cl)cn1C', '[6*]C([6*])=O', '[14*]c1[nH]n(C)c(=O)c1[16*]', '[16*]c1ccncc1'] | [['[6*]C([6*])=O', '[14*]c1cc(Cl)cn1C', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1[nH]n(C)c(=O)c1[16*]', ['6', '16']], ['[14*]c1[nH]n(C)c(=O)c1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(OCC2CCCN(C(=O)Cn3ccnc3)C2)cc1 | {
"ESOL (logS)": -6.799831800000001,
"LogP": 2.5091200000000002,
"Molecular Weight": 313.401,
"QED": 0.8519366284949165
} | C18H23N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 | {
"ESOL (logS)": -5.5797138,
"LogP": 3.362000000000001,
"Molecular Weight": 279.299,
"QED": 0.7978132084911025
} | C16H13N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
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