smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)N1CC[NH+](CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1 | {
"ESOL (logS)": -6.176546200000006,
"LogP": -0.6839599999999935,
"Molecular Weight": 460.5550000000003,
"QED": 0.5206760476800654
} | C23H34N5O5+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC[NH+]([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)[C@H]1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[1... |
CN(C)C(=O)CN1C[C@H]2CCN(C(=O)C3CCCO3)CC[C@H]2S1(=O)=O | {
"ESOL (logS)": -3.734451000000002,
"LogP": -0.4937999999999969,
"Molecular Weight": 373.4750000000001,
"QED": 0.6660067206828573
} | C16H27N3O5S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N1CC[C@@H]2CN([5*])S(=O)(=O)[C@@H]2CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]2CN([5*])S(=O)(=O)[C@@H]2CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[C@@H]2CN([5*])S(=O)(=O)[C@@H]2CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1cccs1 | {
"ESOL (logS)": -5.535854800000001,
"LogP": 3.390500000000001,
"Molecular Weight": 269.329,
"QED": 0.765351069286995
} | C14H11N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1ncc[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NC(=O)c1cccc(OC(=O)c2ccc(OCC(F)F)nc2)c1 | {
"ESOL (logS)": -7.169523399999999,
"LogP": 2.0436,
"Molecular Weight": 322.26699999999994,
"QED": 0.6489331297919843
} | C15H12F2N2O4 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC(C(=O)Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -6.639256600000001,
"LogP": 3.1140000000000017,
"Molecular Weight": 345.39300000000003,
"QED": 0.9248406845144298
} | C19H21F2N3O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
Cc1cccc2c1CCN2C(=O)c1ccn(C)c(=O)c1 | {
"ESOL (logS)": -3.2404298000000002,
"LogP": 1.8966200000000002,
"Molecular Weight": 268.316,
"QED": 0.7924011927758559
} | C16H16N2O2 | ['[5*]N1CCc2c(C)cccc21', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(C)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']]] |
Cn1c(=O)c2c(ncn2CC(=O)NCCCn2cccn2)n(C)c1=O | {
"ESOL (logS)": -5.028371600000001,
"LogP": -1.1632999999999984,
"Molecular Weight": 345.36300000000006,
"QED": 0.5667934703602894
} | C15H19N7O3 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2cccc(OC(C)C)c2)CC1 | {
"ESOL (logS)": -8.662566600000002,
"LogP": 2.5411,
"Molecular Weight": 382.52800000000013,
"QED": 0.7737861195546635
} | C23H32N3O2+ | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[5*][NH+]1CCC(... |
COc1cccc(C(=O)NC2(C(=O)c3ccc(F)cc3)CCCC2)c1C | {
"ESOL (logS)": -8.042514400000002,
"LogP": 4.068220000000003,
"Molecular Weight": 355.40900000000016,
"QED": 0.8228375316899912
} | C21H22FNO3 | ['[3*]OC', '[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1C', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Oc1nc2c(O)ncnc2nc1-c1ccccc1 | {
"ESOL (logS)": -2.4851164,
"LogP": 1.4979999999999996,
"Molecular Weight": 240.222,
"QED": 0.6692105101941026
} | C12H8N4O2 | ['[14*]c1nc2ncnc(O)c2nc1O', '[16*]c1ccccc1'] | [['[14*]c1nc2ncnc(O)c2nc1O', '[16*]c1ccccc1', ['14', '16']]] |
CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -10.076442200000002,
"LogP": 1.3683,
"Molecular Weight": 467.4860000000003,
"QED": 0.28742139188539434
} | C22H25N7O5 | ['[8*]CC([8*])CC', '[14*]c1cnc2nc(N)nc(N)c2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC([8*])CC', '[14*]c1cnc2nc(N)nc(N)c2n1', ['8', '14']], ['[8*]CC([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1noc(C)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -8.520692600000004,
"LogP": 4.040740000000003,
"Molecular Weight": 445.9720000000001,
"QED": 0.5925080674787702
} | C22H24ClN3O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 | {
"ESOL (logS)": -10.442713600000003,
"LogP": 5.0187200000000045,
"Molecular Weight": 396.60000000000025,
"QED": 0.6141590304226171
} | C24H32N2OS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[5*]N1CCC(=O)N([10*])CC1', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', ['4', '5']], ['[4*]CC([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])[8*]', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
CC(C)CCNCCCNCCCCNCCCNCCC(C)C | {
"ESOL (logS)": -17.384581200000003,
"LogP": 2.9974000000000016,
"Molecular Weight": 342.6160000000001,
"QED": 0.27261494449329254
} | C20H46N4 | ['[4*]CCC(C)C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N[... |
CC(C1CC1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 | {
"ESOL (logS)": -5.706021,
"LogP": 2.1966799999999997,
"Molecular Weight": 309.37300000000005,
"QED": 0.9374148248367681
} | C17H19N5O | ['[4*]C([8*])C', '[15*]C1CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ncc(C#N)c1N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[9*]n1ncc(C#N)c1N', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)N1CCN(CCOc2ccc3c(c2)C(C)(C)c2oc4ccccc4c2C3=O)CC1 | {
"ESOL (logS)": -7.5746040000000034,
"LogP": 3.8460000000000027,
"Molecular Weight": 432.5200000000003,
"QED": 0.626794876154349
} | C26H28N2O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(C)(C)c1oc3ccccc3c1C2=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(C)(C)c1oc3ccccc3c1C2=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1ccc(N2N=C(c3ccccc3)CC2Cn2cnc3c(N4CCCC4)ncnc32)cc1 | {
"ESOL (logS)": -8.574231800000003,
"LogP": 4.418120000000004,
"Molecular Weight": 437.55100000000033,
"QED": 0.4625790011994767
} | C26H27N7 | ['[13*]C1CC(c2ccccc2)=NN1c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C[8*]', '[13*]C1CC(c2ccccc2)=NN1c1ccc(C)cc1', ['8', '13']]] |
CCOCCn1c(-c2ccc(OC)cc2)nc2ccccc21 | {
"ESOL (logS)": -8.214986000000001,
"LogP": 3.748400000000003,
"Molecular Weight": 296.37000000000006,
"QED": 0.6499959426420144
} | C18H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1 | {
"ESOL (logS)": -9.330990000000002,
"LogP": 4.421800000000002,
"Molecular Weight": 439.88000000000017,
"QED": 0.44592251295561003
} | C21H14ClN3O4S | ['[6*]C([6*])=O', '[16*]c1ccncc1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[14*]c1ncco1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[14*]c1ncco1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(CCc2nn3cnnc3s2)cc1N | {
"ESOL (logS)": -4.963023400000001,
"LogP": 1.5618,
"Molecular Weight": 275.33700000000005,
"QED": 0.7310242915720485
} | C12H13N5OS | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[8*]CC[8*]', '[14*]c1nn2cnnc2s1'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1nn2cnnc2s1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
Cc1ccc([C@@H](C)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)cc1F | {
"ESOL (logS)": -9.892309400000006,
"LogP": 5.561920000000005,
"Molecular Weight": 512.6290000000004,
"QED": 0.4856117442439094
} | C31H33FN4O2 | ['[16*]c1ccc(C)c(F)c1', '[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21', ['7', '7']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
Cc1ccc(CCC2CCN(C(=O)Cn3cccnc3=O)CC2)cc1 | {
"ESOL (logS)": -6.907087400000001,
"LogP": 2.423120000000001,
"Molecular Weight": 339.43900000000014,
"QED": 0.8405515709871193
} | C20H25N3O2 | ['[16*]c1ccc(C)cc1', '[8*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cccnc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccnc1=O', ['8', '9']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccc(Cl)cc1NC(=O)C(C)S(=O)(=O)c1nccs1 | {
"ESOL (logS)": -6.372705600000001,
"LogP": 2.9058200000000003,
"Molecular Weight": 344.8450000000001,
"QED": 0.9247659964669301
} | C13H13ClN2O3S2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1nccs1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nccs1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
CCc1ncc(C[NH+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 | {
"ESOL (logS)": -7.172102800000003,
"LogP": -0.0059999999999955644,
"Molecular Weight": 411.59400000000016,
"QED": 0.6731928111172661
} | C24H37N5O+2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N1Cc2ccccc2OC[C@@H]1[13*]', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1Cc2ccccc2OC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[5*]N1Cc2ccccc2OC[C@@H]1[13*]', ['8', '13']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '1... |
CCN1C(=O)C2C(N=C(N=[N+]=[N-])N2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12 | {
"ESOL (logS)": -5.252389800000001,
"LogP": 2.0236,
"Molecular Weight": 394.43900000000014,
"QED": 0.4788226409993603
} | C19H22N8O2 | ['[8*]CC', '[5*]N1C(N=[N+]=[N-])=NC2C1C(=O)N([10*])C1=N[C@@H]3CCC[C@@H]3N12', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[4*]C[8*]', '[5*]N1C(N=[N+]=[N-])=NC2C1C(=O)N([10*])C1=N[C@@H]3CCC[C@@H]3N12', ['4', '5']], ['[8*]CC', '[5*]N1C(N=[N+]=[N-])=NC2C1C(=O)N([10*])C1=N[C@@H]3CCC[C@@H]3N12', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCN(CC)CCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 | {
"ESOL (logS)": -7.825662,
"LogP": 0.8262000000000002,
"Molecular Weight": 334.3800000000001,
"QED": 0.32145585028960233
} | C15H22N6O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1'] | [['[1*]C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1CC1NC12 | {
"ESOL (logS)": -6.255429400000001,
"LogP": 0.19990000000000113,
"Molecular Weight": 415.4020000000001,
"QED": 0.4917121395873391
} | C20H21N3O7 | ['[3*]OC', '[3*]OC1=C(C)C(=O)C2=C(C1=O)C([15*])[C@@]1([15*])C3NC3CN21', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=C(C)C(=O)C2=C(C1=O)C([15*])[C@@]1([15*])C3NC3CN21', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[3*]OC1=C(C)C(=O)C2=C(C1=O)C([15*])[C@@]1([15*])C3NC3CN21', ['3', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[3*]O... |
CC(=O)NCC(=O)Nc1ccccc1Oc1ccccc1Cl | {
"ESOL (logS)": -7.206659,
"LogP": 3.206900000000001,
"Molecular Weight": 318.76,
"QED": 0.8892223256921924
} | C16H15ClN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1 | {
"ESOL (logS)": -9.738025400000001,
"LogP": 3.4787000000000026,
"Molecular Weight": 471.36200000000014,
"QED": 0.643804440722723
} | C20H20Cl2N2O5S | ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*][C@H]([8*])CC(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)CC1 | {
"ESOL (logS)": -3.7136004000000007,
"LogP": 2.590300000000001,
"Molecular Weight": 274.14700000000005,
"QED": 0.8546749011301139
} | C12H13Cl2NO2 | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
Cc1ccc2nc3c(O)n(CCCN4CCN(C)CC4)cnc-3c2c1 | {
"ESOL (logS)": -5.8207472000000005,
"LogP": 2.18762,
"Molecular Weight": 339.4430000000001,
"QED": 0.7895407321462772
} | C19H25N5O | ['[9*]n1cnc2c3cc(C)ccc3nc-2c1O', '[4*]CCC[8*]', '[5*]N1CCN(C)CC1'] | [['[4*]CCC[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2c3cc(C)ccc3nc-2c1O', ['8', '9']]] |
O=C(Nc1nc(N2CCOCC2)c2nc[nH]c2n1)C1CCCCC1 | {
"ESOL (logS)": -4.656659400000001,
"LogP": 1.7082999999999986,
"Molecular Weight": 330.3920000000002,
"QED": 0.8892275116719673
} | C16H22N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[5*]N1CCOCC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
OCc1cc(Br)c(-c2ccc(O)cc2)c(I)c1 | {
"ESOL (logS)": -6.035897800000001,
"LogP": 3.9186000000000014,
"Molecular Weight": 405.029,
"QED": 0.744527636159126
} | C13H10BrIO2 | ['[8*]CO', '[16*]c1cc(Br)c([16*])c(I)c1', '[16*]c1ccc(O)cc1'] | [['[8*]CO', '[16*]c1cc(Br)c([16*])c(I)c1', ['8', '16']], ['[16*]c1cc(Br)c([16*])c(I)c1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
Cc1noc(C)c1CN1CC[C@H]2OCC[C@@]2(C(=O)NCC2CC2)C1 | {
"ESOL (logS)": -6.3444216,
"LogP": 1.7986399999999998,
"Molecular Weight": 333.4320000000001,
"QED": 0.8898186920182798
} | C18H27N3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -16.983654600000005,
"LogP": 7.660200000000007,
"Molecular Weight": 467.05300000000005,
"QED": 0.15951365550614668
} | C28H35ClN2O2 | ['[4*]CCCCCC', '[5*]N([5*])[5*]', '[4*]CCCCCC', '[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nn(C)c2nc(C(C)C)cc(C(=O)NCc3ccco3)c12 | {
"ESOL (logS)": -6.182278200000001,
"LogP": 2.923120000000001,
"Molecular Weight": 312.37300000000005,
"QED": 0.8036549523596556
} | C17H20N4O2 | ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.368095400000001,
"LogP": 0.5477000000000001,
"Molecular Weight": 324.36200000000014,
"QED": 0.8626883528035708
} | C13H16N4O4S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1 | {
"ESOL (logS)": -5.599022800000002,
"LogP": 2.7849000000000013,
"Molecular Weight": 330.4090000000001,
"QED": 0.94085844288533
} | C17H18N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1c2ccccc2CC1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"ESOL (logS)": -4.762507800000003,
"LogP": 4.4977000000000045,
"Molecular Weight": 368.8640000000002,
"QED": 0.6872616220467387
} | C21H21ClN2O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2cccnc21'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2cccnc21', ['7', '7']]] |
Fc1ccccc1NC1CC[NH+](Cc2cccc3cn[nH]c23)CC1 | {
"ESOL (logS)": -5.9752302,
"LogP": 2.3614000000000006,
"Molecular Weight": 325.41100000000006,
"QED": 0.6894750084825512
} | C19H22FN4+ | ['[16*]c1ccccc1F', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc2cn[nH]c12'] | [['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc2cn[nH]c12', ['8', '16']]] |
COc1cnc(O[C@@H]2C[C@@H](C(=O)NC(C)(C)C(=O)NS(=O)(=O)C3CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12 | {
"ESOL (logS)": -13.1957684,
"LogP": 3.687700000000003,
"Molecular Weight": 724.2769999999998,
"QED": 0.3270600818713197
} | C33H46ClN5O9S | ['[3*]OC', '[14*]c1ncc([16*])c2ccc(Cl)cc12', '[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[1*]C(=O)[C@@H]([4*])C(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([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]... |
CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21 | {
"ESOL (logS)": -7.205923000000002,
"LogP": 3.4773000000000023,
"Molecular Weight": 410.52000000000015,
"QED": 0.669558835122979
} | C21H18N2O3S2 | ['[16*]c1ccc2c(c1)N(C)C(=O)c1ccccc1[S+]2[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)c1ccccc1[S+]2[O-]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(C)nc1NC(=O)CCc1ccco1 | {
"ESOL (logS)": -6.4384562,
"LogP": 2.56292,
"Molecular Weight": 260.293,
"QED": 0.896921884031738
} | C14H16N2O3 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)ccc1[16*]', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cccc(CN2CCOC(C)(c3ccccc3)C2)c1OC | {
"ESOL (logS)": -7.480410800000001,
"LogP": 3.4514000000000022,
"Molecular Weight": 327.4240000000001,
"QED": 0.8415084279842142
} | C20H25NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', ['13', '16']]] |
COCCNc1ncc(-c2ccncc2)c(-c2cccnc2)n1 | {
"ESOL (logS)": -7.3987204,
"LogP": 2.658900000000001,
"Molecular Weight": 307.357,
"QED": 0.70584058434749
} | C17H17N5O | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccncc1', '[16*]c1cccnc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccncc1', ['16', '16']]] |
Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3cnc4ccccc4n3)cccc21 | {
"ESOL (logS)": -9.946694400000002,
"LogP": 4.710300000000003,
"Molecular Weight": 520.5170000000002,
"QED": 0.32546609008461325
} | C26H18F2N4O4S | ['[7*]=Cc1cn(C)c2cccc([16*])c12', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', '[3*]O[3*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnc2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[7*]=Cc1cn(C)c2cccc([16*])c12', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']], ['[7*]=Cc1cn(C)c2cccc([16*])c12', '[1*]C(=O)C=[7*]', ['7', '7']]] |
NC(=O)c1cn(-c2ccc(O)cc2F)c2cc(-c3ccncc3)ccc2c1=O | {
"ESOL (logS)": -5.8128948000000005,
"LogP": 2.9963000000000006,
"Molecular Weight": 375.35900000000004,
"QED": 0.575062370856434
} | C21H14FN3O3 | ['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[16*]c1ccc(O)cc1F', '[16*]c1ccncc1'] | [['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[16*]c1ccc(O)cc1F', ['9', '16']], ['[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[16*]c1ccncc1', ['16', '16']]] |
O=C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CCN1 | {
"ESOL (logS)": -4.1456054,
"LogP": 1.9413999999999998,
"Molecular Weight": 290.407,
"QED": 0.844724954821064
} | C17H26N2O2 | ['[5*]N1CCNC(=O)CC1', '[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
Cc1nc(Nc2cccc(N)c2)cc(-c2ccccc2)n1 | {
"ESOL (logS)": -5.7573532,
"LogP": 3.777820000000001,
"Molecular Weight": 276.34299999999996,
"QED": 0.7145355026959112
} | C17H16N4 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCOCC1 | {
"ESOL (logS)": -5.459512,
"LogP": 0.8740999999999997,
"Molecular Weight": 295.2950000000001,
"QED": 0.6397369803428894
} | C13H17N3O5 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']]] |
O=S(=O)(NC1(c2ccc(Cl)cc2)CC1)c1cccnc1 | {
"ESOL (logS)": -6.153136,
"LogP": 2.7026000000000003,
"Molecular Weight": 308.78999999999996,
"QED": 0.9444651133281236
} | C14H13ClN2O2S | ['[12*]S(=O)(=O)c1cccnc1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1cc(=O)c(-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)nn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.202618400000002,
"LogP": 5.006720000000002,
"Molecular Weight": 447.8040000000001,
"QED": 0.4732040354194129
} | C20H13ClF3N5O2 | ['[9*]n1nc([14*])c(=O)cc1C', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1nc([14*])c(=O)cc1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1 | {
"ESOL (logS)": -15.201018200000005,
"LogP": 6.4423000000000075,
"Molecular Weight": 735.8660000000002,
"QED": 0.2445040422599337
} | C37H48F3N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '... |
CC(NC(=O)CN1CCN(c2nccs2)CC1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.7417794,
"LogP": 2.2816,
"Molecular Weight": 348.44700000000006,
"QED": 0.9006232966704489
} | C17H21FN4OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(C)c1OCC(O)Cn1c(C)nc2ccccc21 | {
"ESOL (logS)": -7.2773812000000015,
"LogP": 3.401460000000002,
"Molecular Weight": 310.397,
"QED": 0.7854478467723329
} | C19H22N2O2 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1c(C)nc2ccccc21'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CS)C(=O)O | {
"ESOL (logS)": -10.153627900000004,
"LogP": -0.715029999999995,
"Molecular Weight": 463.5640000000002,
"QED": 0.0855663003637513
} | C20H29N7O4S | ['[5*]NC(=N)N', '[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CS'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CS', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[n... |
NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)cc4)ccc3n2)cc1 | {
"ESOL (logS)": -11.944447000000002,
"LogP": 4.274000000000003,
"Molecular Weight": 571.5850000000002,
"QED": 0.23245019161741381
} | C26H24F3N7O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2nc([14*])nc([14*])c2n1', '[5*]N[5*]', '[4*]CC(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([... |
CC(O)CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -8.540048000000006,
"LogP": 5.825000000000006,
"Molecular Weight": 527.7900000000003,
"QED": 0.43130459001430854
} | C33H53NO4 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', ['6', '15']]] |
Cc1cc(CNC(=O)NC(C)(C)c2cccc(F)c2)c(C)o1 | {
"ESOL (logS)": -6.798188200000002,
"LogP": 3.7700400000000025,
"Molecular Weight": 304.36500000000007,
"QED": 0.903104668357159
} | C17H21FN2O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1cccc(F)c1'] | [['[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*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[4*]C([8*])(C)C', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC1(C)O[C@H]1COc1cc(=O)oc2cc3occc3cc12 | {
"ESOL (logS)": -5.455056600000001,
"LogP": 3.0954000000000015,
"Molecular Weight": 286.283,
"QED": 0.5465179006847264
} | C16H14O5 | ['[13*][C@@H]1OC1(C)C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(=O)oc2cc3occc3cc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)oc2cc3occc3cc12', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1OC1(C)C', ['8', '13']]] |
O=C(NCC1CCCCC1O)c1ccccc1NCc1cccnc1 | {
"ESOL (logS)": -7.7965198000000004,
"LogP": 2.9746000000000006,
"Molecular Weight": 339.43900000000014,
"QED": 0.756310471981713
} | C20H25N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1O', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Oc1ccccc1Cl)C1CC(=O)N(CC(F)(F)F)C1 | {
"ESOL (logS)": -5.5298344,
"LogP": 2.6562,
"Molecular Weight": 321.68199999999996,
"QED": 0.6349579805823382
} | C13H11ClF3NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CN(C)c1ncccc1C(=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -6.714733000000001,
"LogP": 2.767900000000001,
"Molecular Weight": 273.38,
"QED": 0.83905016784096
} | C16H23N3O | ['[5*]N(C)C', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
C=CC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1 | {
"ESOL (logS)": -13.847735800000002,
"LogP": 6.919900000000004,
"Molecular Weight": 577.7740000000001,
"QED": 0.26665830910387617
} | C23H18Cl3F3N4O4 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([16*])c(Cl)c([16*])c1Cl', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)c([16*])c1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[... |
O=C(NCc1cccc(O)c1)NCc1cccs1 | {
"ESOL (logS)": -5.575923800000001,
"LogP": 2.453100000000001,
"Molecular Weight": 262.334,
"QED": 0.7922735330617793
} | C13H14N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1cc(OC)cc(N(C[C@@H]2CCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -9.662829800000003,
"LogP": 3.9376000000000024,
"Molecular Weight": 444.5390000000001,
"QED": 0.46263400258855647
} | C25H28N6O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCN1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCN1... |
Cc1nc2n(c1C)CCN(Cc1ncc(Cl)n1C)C2 | {
"ESOL (logS)": -3.9232682000000003,
"LogP": 1.9026399999999999,
"Molecular Weight": 279.77500000000003,
"QED": 0.8428486684413315
} | C13H18ClN5 | ['[5*]N1CCn2c(nc(C)c2C)C1', '[4*]C[8*]', '[14*]c1ncc(Cl)n1C'] | [['[4*]C[8*]', '[5*]N1CCn2c(nc(C)c2C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc(Cl)n1C', ['8', '14']]] |
N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3cccc4[nH]ncc34)cn2)C1 | {
"ESOL (logS)": -5.6517862,
"LogP": 2.84858,
"Molecular Weight": 364.3840000000001,
"QED": 0.6966222066020658
} | C19H17FN6O | ['[15*][C@@]1(F)CCCN(C#N)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@]1(F)CCCN(C#N)C1', ['6', '15']], ['[14*]c1ccc([16*])cn1', '[16*]c1cccc2[nH]ncc12', ['16', '16']]] |
Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C | {
"ESOL (logS)": -9.556970200000006,
"LogP": 5.251720000000005,
"Molecular Weight": 532.6430000000003,
"QED": 0.3762477761004547
} | C29H34F2N8 | ['[9*]n1c(C)nc2c(F)cc([16*])cc21', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])ccc2C1', '[15*]C1CCN(C)CC1', '[8*]C(C)C'] | [['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])ccc2C1', ['5', '14']], ['[5*]N1CCc2nc([14*])ccc2C1', '[15*]C1CCN(C)CC1', ['5', '15']], ['[8*]C(C)C', '[9*]n1c(C)nc2c(F)cc([16*])cc21', ['8', '9']], ['[14*]c1ncc(F)c([14*])n1', '[9*]n1c(C)nc2c(F)cc([16*])cc21', ['14', '16']]] |
CC(=O)N(C)c1ccc(NCC(=O)Nc2ccc(C)c(C)c2)cc1 | {
"ESOL (logS)": -7.329700600000002,
"LogP": 3.3367400000000016,
"Molecular Weight": 325.41200000000003,
"QED": 0.8861545933496108
} | C19H23N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
CCCn1cnnc1CNC(=O)C1COc2c(cccc2OC)C1 | {
"ESOL (logS)": -6.8518516,
"LogP": 1.5641999999999996,
"Molecular Weight": 330.3880000000001,
"QED": 0.8695843498703816
} | C17H22N4O3 | ['[8*]CCC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2c([16*])cccc2C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2c([16*])cccc2C1', ['6', '15']], ['[8*]CCC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
COc1ncccc1-c1nc(C)ncc1-c1ccsc1 | {
"ESOL (logS)": -5.7448028,
"LogP": 3.584120000000002,
"Molecular Weight": 283.356,
"QED": 0.7367897706168414
} | C15H13N3OS | ['[3*]OC', '[14*]c1ncccc1[16*]', '[14*]c1nc(C)ncc1[16*]', '[16*]c1ccsc1'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[14*]c1nc(C)ncc1[16*]', '[14*]c1ncccc1[16*]', ['14', '16']], ['[14*]c1nc(C)ncc1[16*]', '[16*]c1ccsc1', ['16', '16']]] |
O=C(NC1CC1)[C@H]1CN(Cc2ccnn2-c2ccccc2)CCN1 | {
"ESOL (logS)": -5.6781402,
"LogP": 0.924699999999999,
"Molecular Weight": 325.4160000000001,
"QED": 0.8582839609237514
} | C18H23N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCN[C@@H]([13*])C1', '[4*]C[8*]', '[9*]n1nccc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN[C@@H]([13*])C1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCN[C@@H]([13*])C1', ['6', '13']], ['[4*]C[8*]', '[9*]n1nccc1[14*]', ['8', '14']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCC(C)CC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1 | {
"ESOL (logS)": -20.7018038,
"LogP": 8.811200000000005,
"Molecular Weight": 623.6690000000002,
"QED": 0.1355575666568322
} | C35H44Cl2N4O2 | ['[4*]CCCC([4*])CC(C)CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cc(Cl)cc(Cl)c1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[4*]CCCC([4*])CC(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])CC(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([... |
CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1 | {
"ESOL (logS)": -8.137306200000001,
"LogP": 1.9881999999999995,
"Molecular Weight": 526.5710000000003,
"QED": 0.5820303842836192
} | C25H26N4O7S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]NC1=C(N2CCN([5*])CC2)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC1=C(N2CCN([5*])CC2)C(=O)c2ccccc2C1=O', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC1=C(N2CCN([5*])CC2)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(... |
COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 | {
"ESOL (logS)": -5.1895306,
"LogP": 1.3274999999999997,
"Molecular Weight": 314.3880000000001,
"QED": 0.8513449701152557
} | C12H14N2O4S2 | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']]] |
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@@H](O)CCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1 | {
"ESOL (logS)": -25.752630600000007,
"LogP": 7.8579000000000105,
"Molecular Weight": 622.9280000000006,
"QED": 0.07433846120127466
} | C37H66O7 | ['[8*][C@H](O)CCCCCCCCCCCC', '[13*][C@@H]1CCC[C@H]([C@H]2CC[C@H]([13*])O2)O1', '[8*][C@@H](O)CCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O'] | [['[8*][C@H](O)CCCCCCCCCCCC', '[13*][C@@H]1CCC[C@H]([C@H]2CC[C@H]([13*])O2)O1', ['8', '13']], ['[8*][C@@H](O)CCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O', '[13*][C@@H]1CCC[C@H]([C@H]2CC[C@H]([13*])O2)O1', ['8', '13']]] |
Cc1ccc(-c2nnc(NC(=O)c3c(C)cnn3C)o2)cc1 | {
"ESOL (logS)": -4.9150928,
"LogP": 2.33924,
"Molecular Weight": 297.31800000000004,
"QED": 0.8015715328970322
} | C15H15N5O2 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)cnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1c(C)cnn1C', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1 | {
"ESOL (logS)": -7.728508000000002,
"LogP": 3.377200000000002,
"Molecular Weight": 417.56000000000006,
"QED": 0.5922337676786856
} | C19H23N5O2S2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2c(=O)c([14*])nnc2s1', '[8*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1nn2c(=O)c([14*])nnc2s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nn2c(=O)c([14*])nnc2s1', ['11', '14... |
CCOCCOc1ccccc1-c1cc(C(=O)N(C)C)nc(N)n1 | {
"ESOL (logS)": -7.767432600000001,
"LogP": 1.8429,
"Molecular Weight": 330.3880000000001,
"QED": 0.7791308367727664
} | C17H22N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[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', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(N)n1', ['6', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1[16*]... |
COc1ccccc1S(=O)(=O)NCc1cnc(C)s1 | {
"ESOL (logS)": -6.215342400000001,
"LogP": 1.93862,
"Molecular Weight": 298.389,
"QED": 0.915672384775586
} | C12H14N2O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1 | {
"ESOL (logS)": -6.428755600000001,
"LogP": 2.5676000000000005,
"Molecular Weight": 398.89800000000014,
"QED": 0.704343807258956
} | C20H23ClN6O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])(N)CC1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])(N)CC1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(N)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)N1CCN(C(=O)Nc2c(C)cc(N(C)C)cc2C)CC1 | {
"ESOL (logS)": -4.3314374,
"LogP": 2.0654399999999997,
"Molecular Weight": 318.4210000000001,
"QED": 0.9080040026419134
} | C17H26N4O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[5*]N(C)C', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']]] |
Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C | {
"ESOL (logS)": -5.0015204,
"LogP": 1.40062,
"Molecular Weight": 287.27900000000005,
"QED": 0.5212261216571672
} | C13H13N5O3 | ['[6*]C(=O)N/N=C\\c1cnn(C)c1C', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)N/N=C\\c1cnn(C)c1C', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']]] |
CCOC(=O)CN(C)S(=O)(=O)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -4.5665026,
"LogP": -0.44149999999999934,
"Molecular Weight": 274.29799999999994,
"QED": 0.7340716786097825
} | C10H14N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1', ['5', '12']]] |
CCCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -7.207243199999999,
"LogP": 2.3098,
"Molecular Weight": 269.366,
"QED": 0.7446247075496021
} | C13H19NO3S | ['[4*]CCCC', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc2onc(CNC(=O)N(C)Cc3ccccc3)c2c1 | {
"ESOL (logS)": -6.645114400000001,
"LogP": 3.477820000000002,
"Molecular Weight": 309.369,
"QED": 0.8024531671639117
} | C18H19N3O2 | ['[14*]c1noc2ccc(C)cc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc2ccc(C)cc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21 | {
"ESOL (logS)": -7.432055800000004,
"LogP": 6.015200000000005,
"Molecular Weight": 406.5290000000001,
"QED": 0.4069385839978114
} | C28H26N2O | ['[16*]c1ccc2c(c1)c1ccccc1n2C(C)=O', '[4*]C[8*]', '[5*]N1CCC2(C=Cc3ccccc32)CC1'] | [['[4*]C[8*]', '[5*]N1CCC2(C=Cc3ccccc32)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)c1ccccc1n2C(C)=O', ['8', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)cc1 | {
"ESOL (logS)": -6.1678446000000005,
"LogP": 2.4605000000000006,
"Molecular Weight": 346.4080000000001,
"QED": 0.9216156026191714
} | C17H18N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', ['5', '16']]] |
CCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)nc1C | {
"ESOL (logS)": -6.5804098,
"LogP": 1.47712,
"Molecular Weight": 327.391,
"QED": 0.610472214729554
} | C11H13N5O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ncn[nH]1'... |
COc1ccc(-c2noc3ncn(-c4ccc(C(=O)NC5CCCCC5)cc4)c(=O)c23)cc1 | {
"ESOL (logS)": -8.358278200000004,
"LogP": 4.111800000000003,
"Molecular Weight": 444.49100000000027,
"QED": 0.4973101981964409
} | C25H24N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2onc([14*])c2c1=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnc2onc([14*])c2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cnc2onc([14*])c2c1=O', '[16*]c1ccc([16*])cc1', [... |
NC(=O)c1ccccc1NC(=O)CN1CCN(CC(F)F)CC1 | {
"ESOL (logS)": -6.289572399999999,
"LogP": 0.6066999999999998,
"Molecular Weight": 326.347,
"QED": 0.8026532256289622
} | C15H20F2N4O2 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C[C@H](C1CC1)N(C(=O)c1cccc(F)c1)C1CC1 | {
"ESOL (logS)": -6.301484600000001,
"LogP": 3.2288000000000023,
"Molecular Weight": 247.313,
"QED": 0.7995747051874827
} | C15H18FNO | ['[4*][C@@H]([8*])C', '[15*]C1CC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*][C@@H]([8*])C', '[15*]C1CC1', ['8', '15']]] |
CCOc1cc(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)ccc1OC(C)=O | {
"ESOL (logS)": -8.584815800000005,
"LogP": 5.882000000000005,
"Molecular Weight": 420.50900000000024,
"QED": 0.4767018480307009
} | C25H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CC(C)CCCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -7.7308926,
"LogP": 1.8900999999999997,
"Molecular Weight": 298.4080000000001,
"QED": 0.7532524305598661
} | C14H22N2O3S | ['[4*]CCCCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']]] |
COc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1OC | {
"ESOL (logS)": -6.797481,
"LogP": 2.4527,
"Molecular Weight": 329.4000000000001,
"QED": 0.845388912803727
} | C18H23N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc(C(=O)NNC(=O)CCc2c[nH]c3c(C)cccc23)o1 | {
"ESOL (logS)": -6.167351800000001,
"LogP": 2.7715400000000017,
"Molecular Weight": 325.36800000000005,
"QED": 0.6446267462418362
} | C18H19N3O3 | ['[14*]c1ccc(C)o1', '[6*]C(=O)NNC(=O)CC[8*]', '[16*]c1c[nH]c2c(C)cccc12'] | [['[6*]C(=O)NNC(=O)CC[8*]', '[14*]c1ccc(C)o1', ['6', '14']], ['[6*]C(=O)NNC(=O)CC[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']]] |
COc1cc(OC)c(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1Cl | {
"ESOL (logS)": -5.1864966,
"LogP": 1.3778,
"Molecular Weight": 340.72300000000007,
"QED": 0.6686851889494826
} | C13H13ClN4O5 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['5', '16']... |
Cc1cnc(CNC(=O)c2ccc(C(C)C)[nH]c2=O)cn1 | {
"ESOL (logS)": -5.1411106,
"LogP": 1.5267199999999999,
"Molecular Weight": 286.33500000000004,
"QED": 0.8917954114308726
} | C15H18N4O2 | ['[14*]c1cnc(C)cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)cn1', ['8', '14']], ['[8*]C(C)C', '[14*]c1ccc([16*])c(=O)[nH]1', ['8', '14']]] |
O=C([O-])C1=C(F)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+] | {
"ESOL (logS)": -0.548801200000001,
"LogP": -4.0032999999999985,
"Molecular Weight": 346.2710000000001,
"QED": 0.30685134501914574
} | C13H8FN2NaO5S | ['[7*]=C1C(=O)N2C(C(=O)[O-])=C(F)CS(=O)(=O)[C@H]12', '[7*]=Cc1ccccn1', '[Na+]'] | [['[7*]=C1C(=O)N2C(C(=O)[O-])=C(F)CS(=O)(=O)[C@H]12', '[7*]=Cc1ccccn1', ['7', '7']]] |
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