smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1nc2ccc(C(O)(c3cncs3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -12.042577800000004,
"LogP": 5.537600000000006,
"Molecular Weight": 557.0790000000002,
"QED": 0.2646851337594225
} | C29H25ClN6O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', '[8*]C([8*])([8*])O', '[14*]c1cncs1', '[14*]c1cncn1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['3', '14']], ['[8*]C([8*])([8*])O', '[14*]c1cncs1', ['8', '14']], ['[8*]C([8*])([8*])O', '[14*]c1cncn1C', ['8', '14']], ['[8*]C([8*])([8*])O', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16... |
O=C(CCC1CCCO1)NCCCC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.50526,
"LogP": 3.134100000000001,
"Molecular Weight": 338.83500000000004,
"QED": 0.7154825609904039
} | C17H23ClN2O3 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Nc1nc(-c2ccc(OCc3cccc(C(=O)NCCCNC(=O)c4ccc(COc5ccccc5-c5csc(N)n5)cc4)c3)cc2)cs1 | {
"ESOL (logS)": -17.846993200000004,
"LogP": 6.805900000000006,
"Molecular Weight": 690.8510000000001,
"QED": 0.0909951173416086
} | C37H34N6O4S2 | ['[14*]c1csc(N)n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1csc(N)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C... |
Cc1n(C2CC2)c2c([n+]1C1CC1)C(=O)c1ccccc1C2=O.[Br-] | {
"ESOL (logS)": -3.1420786000000005,
"LogP": -0.4667799999999993,
"Molecular Weight": 373.25000000000006,
"QED": 0.5706810997613584
} | C18H17BrN2O2 | ['[9*]n1c2c([n+](C3CC3)c1C)C(=O)c1ccccc1C2=O', '[15*]C1CC1', '[Br-]'] | [['[9*]n1c2c([n+](C3CC3)c1C)C(=O)c1ccccc1C2=O', '[15*]C1CC1', ['9', '15']]] |
O=C(/C=C/c1ccccc1O)c1ccco1 | {
"ESOL (logS)": -4.939383000000001,
"LogP": 2.8813000000000013,
"Molecular Weight": 214.22,
"QED": 0.63091782702072
} | C13H10O3 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1O', '[14*]c1ccco1'] | [['[6*]C(=O)C=[7*]', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1O', ['7', '7']]] |
CN(C)S(=O)(=O)c1ccc(COC(=O)C2CC2)o1 | {
"ESOL (logS)": -5.523875,
"LogP": 0.9830999999999999,
"Molecular Weight": 273.31,
"QED": 0.7474257107303675
} | C11H15NO5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])o1', ['8', '14']]] |
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)Cc1cccnc1 | {
"ESOL (logS)": -7.802738,
"LogP": 1.7792999999999992,
"Molecular Weight": 472.5450000000002,
"QED": 0.5692090077147587
} | C27H28N4O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1[C@@H]2c3ccc([16*])c(=O)n3C[C@@H]2[C@@H]([15*])[C@@H]1[13*]', '[8*]CO', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1[C@@H]2c3ccc([16*])c(=O)n3C[C@@H]2[C@@H]([15*])[C@@H]1[13*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@@H]2c3ccc([16*])c(=O)n3C[C@@H]2[C@@H]([15*])[C@@H]1[13*]', ['6', '13']], ['[8*]CO', '[5*]N1[C@@H]2c3ccc([16*]... |
CC1(C)CCCN(CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1 | {
"ESOL (logS)": -9.572875200000002,
"LogP": 3.6301000000000023,
"Molecular Weight": 450.6310000000002,
"QED": 0.5750947407882524
} | C26H38N6O | ['[5*]N1CCCC(C)(C)C1', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1'] | [['[4*]C[8*]', '[5*]N1CCCC(C)(C)C1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['9', '16']]] |
COCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C | {
"ESOL (logS)": -8.995812800000003,
"LogP": 3.1558600000000023,
"Molecular Weight": 384.4550000000001,
"QED": 0.6355990328495457
} | C21H25FN4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c([16*])c(C)nn2c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c([16*])c(C)nn2c1C', ['8', '16']], ['[16*]c1c(C)nc2c([16*])c(C)nn2c1C', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(Cc3ccccc3)CC4)ccc21 | {
"ESOL (logS)": -10.544806400000002,
"LogP": 4.924520000000005,
"Molecular Weight": 454.57400000000024,
"QED": 0.4289773800952045
} | C28H30N4O2 | ['[8*]CC', '[9*]n1nnc2c(C)c([16*])ccc21', '[8*]C([8*])CC(=O)O', '[5*]N1CCc2ccc([16*])cc2C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']], ['[8*]CC', '[9*]n1nnc2c(C)c([16*])ccc21', ['8', '9']], ['[8*]C([8*])CC(=O)O', '[9*]n1nnc2c(C)c([16*])ccc21', ['8', '16']], ['[8*]C([8*])CC(=O)O', '[5*]N1CCc2ccc([16*])cc2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1 | {
"ESOL (logS)": -7.346808400000002,
"LogP": 3.593200000000002,
"Molecular Weight": 453.4020000000001,
"QED": 0.45978558725452146
} | C18H14F3N5O4S | ['[13*]C1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1c[nH]c2cc([N+](=O)[O-])ccc12'] | [['[13*]C1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1c[nH]c2cc([N+](=O)[O-])ccc12', ['13', '16']]] |
CCCOc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nn1 | {
"ESOL (logS)": -6.994018200000001,
"LogP": 2.3342,
"Molecular Weight": 394.43100000000015,
"QED": 0.6137654402956874
} | C21H22N4O4 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1ccc([14*])nn1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
CCOc1ccc(C(C)NC(=O)Nc2nncs2)cc1OC | {
"ESOL (logS)": -7.532521000000001,
"LogP": 2.828100000000001,
"Molecular Weight": 322.39000000000004,
"QED": 0.8539331545733311
} | C14H18N4O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', ... |
CCn1nnc2cc(C(=O)N(C)CCC(F)(F)F)ccc21 | {
"ESOL (logS)": -5.9573888,
"LogP": 2.475600000000001,
"Molecular Weight": 300.284,
"QED": 0.8713483496093629
} | C13H15F3N4O | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
COC(=O)CN(C(=O)C1CCN(C(=O)C(C)C)CC1)C(C)C | {
"ESOL (logS)": -6.026272,
"LogP": 1.2909999999999997,
"Molecular Weight": 312.41,
"QED": 0.7175482089931705
} | C16H28N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1cc(C)c(S(=O)(=O)Nc2c(F)cccc2F)cc1OC | {
"ESOL (logS)": -7.286244800000001,
"LogP": 3.0912200000000016,
"Molecular Weight": 343.35100000000006,
"QED": 0.9060289679474622
} | C15H15F2NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COc1cccc(CCNC(=O)NC(C)C)c1O | {
"ESOL (logS)": -5.7484138,
"LogP": 1.6508999999999996,
"Molecular Weight": 252.314,
"QED": 0.7459225599755342
} | C13H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1O', ['8', '16']]] |
CC(C)c1nc2cc(C(F)(F)F)ccn2c1CO | {
"ESOL (logS)": -4.527450600000002,
"LogP": 2.968800000000002,
"Molecular Weight": 258.24299999999994,
"QED": 0.8987728323707209
} | C12H13F3N2O | ['[8*]C(C)C', '[14*]c1nc2cc([16*])ccn2c1[14*]', '[8*]C(F)(F)F', '[8*]CO'] | [['[8*]C(C)C', '[14*]c1nc2cc([16*])ccn2c1[14*]', ['8', '14']], ['[8*]CO', '[14*]c1nc2cc([16*])ccn2c1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccn2c1[14*]', ['8', '16']]] |
CC(NC(=O)c1cnc(-c2ccccc2Cl)s1)c1nncn1C | {
"ESOL (logS)": -6.436842200000002,
"LogP": 3.083000000000001,
"Molecular Weight": 347.8310000000001,
"QED": 0.7867546825042906
} | C15H14ClN5OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CO[C@H]1CNC[C@H]1OC | {
"ESOL (logS)": -1.6296329999999999,
"LogP": -0.38039999999999985,
"Molecular Weight": 131.17499999999998,
"QED": 0.5538470240962834
} | C6H13NO2 | ['[3*]OC', '[15*][C@@H]1CNC[C@@H]1[15*]', '[3*]OC'] | [['[3*]OC', '[15*][C@@H]1CNC[C@@H]1[15*]', ['3', '15']], ['[3*]OC', '[15*][C@@H]1CNC[C@@H]1[15*]', ['3', '15']]] |
Nc1ncc(CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)cn1 | {
"ESOL (logS)": -8.304381000000001,
"LogP": 3.4631000000000016,
"Molecular Weight": 424.94000000000017,
"QED": 0.47322685360431277
} | C21H25ClN8 | ['[16*]c1cnc(N)nc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[14*]c1cc([16*])c(Cl)cn1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cnc(N)nc1', ['8', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1cc([16*])c(Cl)cn1', ['14', '16']]] |
CC(=O)OCCC(C)(Cl)CC1OC(C)C=CC1=O | {
"ESOL (logS)": -6.390486800000001,
"LogP": 2.2398,
"Molecular Weight": 274.744,
"QED": 0.569868133118053
} | C13H19ClO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CCC(C)(Cl)C[8*]', '[13*]C1OC(C)C=CC1=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC(C)(Cl)C[8*]', ['3', '4']], ['[4*]CCC(C)(Cl)C[8*]', '[13*]C1OC(C)C=CC1=O', ['8', '13']]] |
CCn1c(C(=O)NCc2ccc(OC)c(OC)c2)cc2sccc21 | {
"ESOL (logS)": -8.331540200000003,
"LogP": 3.669900000000003,
"Molecular Weight": 344.43600000000004,
"QED": 0.742197086835278
} | C18H20N2O3S | ['[8*]CC', '[9*]n1c([14*])cc2sccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])cc2sccc21', ['8', '9']], ['[4*]C[8*]',... |
CCOC(=O)c1nc(COCC[NH3+])n[n-]1 | {
"ESOL (logS)": -4.184665000000001,
"LogP": -1.6309999999999976,
"Molecular Weight": 214.225,
"QED": 0.45013256175709854
} | C8H14N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[n-]c([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC[NH3+]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[NH3+]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[n-]c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1n[n-]c([14*])n1', ['8', '14']]] |
CCNC(=O)N1CCN(Cc2ccco2)CC1C(=O)N1CCCC1 | {
"ESOL (logS)": -5.247555,
"LogP": 1.1176999999999992,
"Molecular Weight": 334.4200000000002,
"QED": 0.8957610989533721
} | C17H26N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['6', '13']], ['[4*]C[8*]', '... |
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | {
"ESOL (logS)": -8.9696362,
"LogP": 2.4667000000000003,
"Molecular Weight": 482.196,
"QED": 0.35996032896912883
} | C16H14F3IN2O4 | ['[3*]ONC([6*])=O', '[4*]C[C@H](O)CO', '[16*]c1ccc(F)c(F)c1[16*]', '[5*]N[5*]', '[16*]c1ccc(I)cc1F'] | [['[3*]ONC([6*])=O', '[4*]C[C@H](O)CO', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[3*]ONC([6*])=O', '[16*]c1ccc(F)c(F)c1[16*]', ['6', '16']]] |
c1ccc(OCCNC2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -7.065838,
"LogP": 2.114,
"Molecular Weight": 298.3900000000001,
"QED": 0.8278794540761343
} | C17H22N4O | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
C[C@@H]1CCC[C@@H](Oc2c(F)cc(CC[NH3+])cc2F)C1 | {
"ESOL (logS)": -6.049347600000001,
"LogP": 2.7067000000000005,
"Molecular Weight": 270.343,
"QED": 0.8970261974395792
} | C15H22F2NO+ | ['[15*][C@@H]1CCC[C@@H](C)C1', '[3*]O[3*]', '[16*]c1cc(F)c([16*])c(F)c1', '[8*]CC[NH3+]'] | [['[3*]O[3*]', '[15*][C@@H]1CCC[C@@H](C)C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[8*]CC[NH3+]', '[16*]c1cc(F)c([16*])c(F)c1', ['8', '16']]] |
CCc1ccc(C(=O)NCc2sccc2C)s1 | {
"ESOL (logS)": -6.456063200000001,
"LogP": 3.610420000000002,
"Molecular Weight": 265.40299999999996,
"QED": 0.8986686979642687
} | C13H15NOS2 | ['[8*]CC', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
COc1ccccc1C=CCN1C(C)COCC1C | {
"ESOL (logS)": -5.9975510000000005,
"LogP": 2.8176000000000014,
"Molecular Weight": 261.36499999999995,
"QED": 0.8316288541609275
} | C16H23NO2 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[4*]CC=[7*]', '[5*]N1C(C)COCC1C'] | [['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC=[7*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[4*]CC=[7*]', ['7', '7']]] |
COc1ccccc1/C=N/NC(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -6.698712800000001,
"LogP": 3.612300000000002,
"Molecular Weight": 304.349,
"QED": 0.5910730935781631
} | C19H16N2O2 | ['[3*]OC', '[6*]C(=O)N/N=C/c1ccccc1[16*]', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[6*]C(=O)N/N=C/c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccccc1[16*]', '[16*]c1cccc2ccccc12', ['6', '16']]] |
O=C(O)/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1O | {
"ESOL (logS)": -11.420185600000003,
"LogP": 6.6501000000000055,
"Molecular Weight": 550.4230000000001,
"QED": 0.2367651775081305
} | C24H14F8O4S | ['[7*]=CC(=O)O', '[7*]=C(c1ccc(F)cc1)c1ccc([16*])cc1O', '[11*]S[11*]', '[16*]c1cc([16*])cc(F)c1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[7*]=CC(=O)O', '[7*]=C(c1ccc(F)cc1)c1ccc([16*])cc1O', ['7', '7']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1cc([16*])cc(F)c1', ['8', '16']], ['[11*]S[11*]', '[7*]=C(c1ccc(F)cc1)c1ccc([16*])cc1O', ['11', '16']], ['[11*]S[11*]', '[16*]c1cc([16*])cc(F)c1', ['11', '16']]] |
O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F.[Na+] | {
"ESOL (logS)": -5.6980742,
"LogP": 0.8126,
"Molecular Weight": 406.15099999999995,
"QED": 0.32165913197730994
} | C13H5F10NaO2 | ['[7*]=CC(=O)C(F)(F)C(F)(F)C(F)(F)F', '[7*]=C([O-])c1ccc([16*])cc1', '[8*]C(F)(F)F', '[Na+]'] | [['[7*]=CC(=O)C(F)(F)C(F)(F)C(F)(F)F', '[7*]=C([O-])c1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=C([O-])c1ccc([16*])cc1', ['8', '16']]] |
CN(C)C(=O)c1ccc(Cl)c(NCc2nc(-c3ccco3)no2)c1 | {
"ESOL (logS)": -7.305045800000002,
"LogP": 3.2969000000000017,
"Molecular Weight": 346.774,
"QED": 0.7626573616470423
} | C16H15ClN4O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCCC1 | {
"ESOL (logS)": -6.6972584,
"LogP": 0.6136999999999995,
"Molecular Weight": 293.3270000000001,
"QED": 0.43392376589459475
} | C13H19N5O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', ['5', '14']]] |
C#CCN1CCN(CCOc2ccc3c(C)cc(=O)oc3c2)CC1 | {
"ESOL (logS)": -6.3241978,
"LogP": 1.73102,
"Molecular Weight": 326.39600000000013,
"QED": 0.6184925632920648
} | C19H22N2O3 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
FC(F)(F)Oc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(OC(F)(F)F)ccc32)NCc2ccc(cc2)CN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F | {
"ESOL (logS)": -10.325562400000006,
"LogP": 6.596600000000008,
"Molecular Weight": 888.6620000000003,
"QED": 0.1472147717086739
} | C40H28F12N4O6 | ['[3*]OC(F)(F)F', '[16*]c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([16*])ccc32)NCc2ccc(cc2)CN1', '[3*]OC(F)(F)F', 'O=C([O-])C(F)(F)F', 'O=C([O-])C(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([16*])ccc32)NCc2ccc(cc2)CN1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([16*])ccc32)NCc2ccc(cc2)CN1', ['3', '16']]] |
CCC(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -8.012058200000002,
"LogP": 3.028500000000001,
"Molecular Weight": 347.4360000000002,
"QED": 0.8722745954996295
} | C18H21NO4S | ['[4*]C([8*])CC', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C([8*])CC', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCN1CCNCC1)Nc1nccnc1OCc1ccccc1Cl | {
"ESOL (logS)": -7.942916,
"LogP": 1.7357000000000002,
"Molecular Weight": 390.8750000000001,
"QED": 0.6666416600073369
} | C18H23ClN6O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCNCC1', '[5*]N[5*]', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[4*]... |
CC(NC(N)=O)C(=O)NCC(C)N(C)c1ccccc1 | {
"ESOL (logS)": -6.040916200000001,
"LogP": 0.6843000000000015,
"Molecular Weight": 278.356,
"QED": 0.7149622810620201
} | C14H22N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(C(=O)NCCCO/N=C2\C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)c3cc(Br)c(C(C)C)cc32)cc1 | {
"ESOL (logS)": -13.960118200000007,
"LogP": 6.674300000000007,
"Molecular Weight": 599.5660000000003,
"QED": 0.24786744931814583
} | C31H39BrN2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O/N=C1\\C[C@H]2[C@@]([15*])(C)CCC[C@]2(C)c2cc(Br)c([16*])cc21', '[6*]C(=O)O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O/N=C1\\C[C@H]2[C@@]([15*])(C)CCC[C@]2(C)c2cc(Br)c([16*])cc21', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[3*]O/N=C1\\C[C@H]2[C@@]([15*])(C)CCC[C@]2(C)c2cc(Br)c([16*])cc21', ['... |
COc1ccc(Cc2nc3ccc(C(=O)NCCNC(C)=O)cc3o2)cc1 | {
"ESOL (logS)": -8.280564,
"LogP": 2.2931,
"Molecular Weight": 367.4050000000001,
"QED": 0.625142699018996
} | C20H21N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2o1',... |
Cc1sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1C | {
"ESOL (logS)": -4.2877644,
"LogP": 2.4164400000000006,
"Molecular Weight": 286.35600000000005,
"QED": 0.7862819035668849
} | C15H14N2O2S | ['[9*]n1c(=O)[nH]c2sc(C)c(C)c2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)[nH]c2sc(C)c(C)c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)CC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2 | {
"ESOL (logS)": -7.1857098000000015,
"LogP": 2.9232000000000014,
"Molecular Weight": 365.49900000000014,
"QED": 0.8374788435647319
} | C18H27N3O3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', '[5*]N[5*]', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2', ['5', '15']]] |
O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC[C@H]1c1ccncc1 | {
"ESOL (logS)": -6.4479446000000005,
"LogP": 4.139000000000003,
"Molecular Weight": 340.383,
"QED": 0.6716142667527356
} | C18H20N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N1CCCCC[C@H]1[13*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[5*]N1CCCCC[C@H]1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
C#Cc1cc(F)c(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(F)c1 | {
"ESOL (logS)": -4.874652,
"LogP": 1.74722,
"Molecular Weight": 340.3070000000001,
"QED": 0.8309519850007622
} | C14H10F2N2O4S | ['[16*]c1c(F)cc(C#C)cc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cc(C#C)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)n2)cc1OC | {
"ESOL (logS)": -10.768663800000002,
"LogP": 2.0378999999999987,
"Molecular Weight": 468.51400000000035,
"QED": 0.4792970457585449
} | C23H28N6O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[4*]C[8*]', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', ... |
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N | {
"ESOL (logS)": -5.560019400000001,
"LogP": 1.4625000000000001,
"Molecular Weight": 392.3620000000002,
"QED": 0.7626756302877774
} | C18H18F2N4O4 | ['[5*]N1C/C(=N\\OC)C(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1C/C(=N\\OC)C(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']]] |
O=S(=O)(Nc1cc(C2=CCOCC2)cnc1Cl)c1ccccc1 | {
"ESOL (logS)": -6.749012400000002,
"LogP": 3.339500000000002,
"Molecular Weight": 350.827,
"QED": 0.8585645376748586
} | C16H15ClN2O3S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1cc(C2=CCOCC2)cnc1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C2=CCOCC2)cnc1Cl', ['5', '16']]] |
CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1 | {
"ESOL (logS)": -6.241380000000003,
"LogP": 4.908400000000005,
"Molecular Weight": 348.24,
"QED": 0.7580310861749698
} | C17H18BrNO2 | ['[8*]C(C)(C)C', '[16*]c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1'] | [['[8*]C(C)(C)C', '[16*]c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1', ['8', '16']]] |
COc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)n[nH]c2=S)cc(OC)c1OC | {
"ESOL (logS)": -11.200629100000004,
"LogP": 5.217990000000005,
"Molecular Weight": 562.4670000000001,
"QED": 0.30890226413974725
} | C23H20BrN3O5S2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9', '16']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccc(S(=O)(=O)c... |
O=S(=O)(Cc1ccccc1)NC1CC1c1cccc(Cl)c1 | {
"ESOL (logS)": -7.426104800000003,
"LogP": 3.315500000000002,
"Molecular Weight": 321.82900000000006,
"QED": 0.9179553853125998
} | C16H16ClNO2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
Fc1ccccc1-c1ccc([C@H]2[C@H]3CN(Cc4ccccc4)C[C@@H]2N3)cc1 | {
"ESOL (logS)": -7.616927000000002,
"LogP": 4.432500000000004,
"Molecular Weight": 358.46000000000004,
"QED": 0.7420626096315984
} | C24H23FN2 | ['[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[5*]N1C[C@@H]2N[C@H](C1)[C@@H]2[15*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2N[C@H](C1)[C@@H]2[15*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1C[C@@H]2N[C@H](C1)[C@@H]2[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(NC1CC1)c1cn2ccccc2n1 | {
"ESOL (logS)": -3.0763148000000005,
"LogP": 1.2265,
"Molecular Weight": 201.22900000000004,
"QED": 0.7938305485212901
} | C11H11N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', ['6', '14']]] |
CC(C)C(NC(=O)c1ccco1)C(=O)NCCc1cccc(O)c1 | {
"ESOL (logS)": -7.9284358,
"LogP": 2.0984999999999996,
"Molecular Weight": 330.384,
"QED": 0.7248183451719735
} | C18H22N2O4 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1ccc(OC)c([C@@H](C)NC(=O)NCc2c(C)cc(C)cc2C)c1 | {
"ESOL (logS)": -8.799449000000003,
"LogP": 4.189460000000003,
"Molecular Weight": 356.4660000000001,
"QED": 0.8158088043383298
} | C21H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1c... |
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -7.689726200000003,
"LogP": 2.9981000000000027,
"Molecular Weight": 428.5360000000001,
"QED": 0.6558642377852091
} | C26H28N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
CC1CCCC(Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1 | {
"ESOL (logS)": -6.111059200000001,
"LogP": 2.4842000000000004,
"Molecular Weight": 345.4860000000001,
"QED": 0.9066158597507804
} | C15H23NO4S2 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O'] | [['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']]] |
Cc1nc(C(N)c2ccc3cc[nH]c3c2)sc1C | {
"ESOL (logS)": -4.657928600000001,
"LogP": 3.289340000000002,
"Molecular Weight": 257.36199999999997,
"QED": 0.7398428506542108
} | C14H15N3S | ['[14*]c1nc(C)c(C)s1', '[8*]C([8*])N', '[16*]c1ccc2cc[nH]c2c1'] | [['[8*]C([8*])N', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc2cc[nH]c2c1', ['8', '16']]] |
CCC(C)Oc1ccc(NC(=O)NCc2nncn2C)cc1 | {
"ESOL (logS)": -7.1567522,
"LogP": 2.3141,
"Molecular Weight": 303.366,
"QED": 0.8578067477224576
} | C15H21N5O2 | ['[4*]C(C)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nncn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nncn1C', ['8', '14']]] |
CCC(C(=O)NCC#Cc1ccccc1C(=O)NC)c1ccccc1 | {
"ESOL (logS)": -7.055248800000001,
"LogP": 2.707700000000001,
"Molecular Weight": 334.41900000000004,
"QED": 0.826175724005173
} | C21H22N2O2 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[4*]CC#Cc1ccccc1[16*]', '[1*]C([6*])=O', '[5*]NC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[4*]CC#Cc1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
Cc1csc(-c2cn(C(C)C)c(=O)n(Cc3ccccc3)c2=O)n1 | {
"ESOL (logS)": -6.455708800000002,
"LogP": 3.0711200000000014,
"Molecular Weight": 341.43600000000004,
"QED": 0.7326757178620219
} | C18H19N3O2S | ['[14*]c1nc(C)cs1', '[9*]n1cc([16*])c(=O)n([9*])c1=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[9*]n1cc([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc(C)cs1', '[9*]n1cc([16*])c(=O)n([9*])c1=O', ['14', '16']]] |
COc1ccc(S(=O)(=O)N(C)CCOc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -8.265549,
"LogP": 2.2663800000000007,
"Molecular Weight": 346.408,
"QED": 0.7682056861110502
} | C17H18N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 | {
"ESOL (logS)": -7.622047400000003,
"LogP": 3.7627000000000024,
"Molecular Weight": 480.5720000000003,
"QED": 0.462644818838187
} | C28H28N6O2 | ['[3*]OC', '[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', '[14*]c1n[nH]c2cc([16*])ccc12', '[14*]c1ccc([16*])cn1', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', ['3', '16']], ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', '[14*]c1n[nH]c2cc([16*])ccc12', ['15', '16']]] |
CN(c1ccccc1)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.186852000000002,
"LogP": 4.065900000000004,
"Molecular Weight": 378.92500000000007,
"QED": 0.8528034229408906
} | C19H23ClN2O2S | ['[5*]N([5*])C', '[16*]c1ccccc1', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']]] |
COc1ccc(N(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2)cn1 | {
"ESOL (logS)": -6.614990200000001,
"LogP": 3.2059000000000015,
"Molecular Weight": 342.786,
"QED": 0.7301552853309591
} | C17H15ClN4O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COC1COCC1NC(=O)CCn1c(C)cc2ccccc21 | {
"ESOL (logS)": -6.2627054,
"LogP": 1.8698199999999996,
"Molecular Weight": 302.374,
"QED": 0.9171546129399805
} | C17H22N2O3 | ['[3*]OC', '[15*]C1COCC1[15*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(C)cc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*]C1COCC1[15*]', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
O=C(Cc1cccc(O)c1)NCc1ccc(F)cc1 | {
"ESOL (logS)": -5.649362,
"LogP": 2.3902,
"Molecular Weight": 259.28,
"QED": 0.8853557455499366
} | C15H14FNO2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1csc(=O)n1CC(=O)Nc1ccccc1C(C)(C)C | {
"ESOL (logS)": -5.604657600000001,
"LogP": 3.154420000000002,
"Molecular Weight": 304.4150000000001,
"QED": 0.9467232842690003
} | C16H20N2O2S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)C1=C(C)N=C(C)C1S(=O)(=O)NCc1cccnc1 | {
"ESOL (logS)": -6.654042199999999,
"LogP": 1.1811999999999996,
"Molecular Weight": 337.40100000000007,
"QED": 0.786191362910249
} | C15H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)N=C(C)C1S([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C1=C(C)N=C(C)C1S([12*])(=O)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)C1=C(C)N=C(C)C1S([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN1CCN(CCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1 | {
"ESOL (logS)": -11.487253600000003,
"LogP": 5.7717000000000045,
"Molecular Weight": 573.7230000000002,
"QED": 0.254922903118368
} | C30H35N7O3S | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cn2c(n1)sc1cc([16*])ccc12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cn2c(n1)sc1cc([16*])ccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([1... |
O=C(c1cnccn1)N1CCN2C(=O)N(C3CCOCC3)CC2C1 | {
"ESOL (logS)": -3.181619200000001,
"LogP": 0.21760000000000024,
"Molecular Weight": 331.37600000000015,
"QED": 0.7744071845097711
} | C16H21N5O3 | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCN2C(=O)N([10*])CC2C1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[5*]N1CCN2C(=O)N([10*])CC2C1', '[15*]C1CCOCC1', ['10', '15']]] |
CCOc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)c(OCC)c1 | {
"ESOL (logS)": -14.080011200000003,
"LogP": 6.706700000000005,
"Molecular Weight": 594.321,
"QED": 0.20371819868700006
} | C25H22Br2O5S | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1[16*]', '[6*]C(=O)C(=[7*])S(=O)(=O)c1ccc(Br)cc1', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[6*]C(=O)C(=[7*])S(=O)(=O)c1ccc(Br)cc1', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[6*]C(=O)C(=[7*])S(... |
Cn1nccc1CNC(=O)NC1(c2cccc(Br)c2)CC1 | {
"ESOL (logS)": -6.318031400000001,
"LogP": 2.671100000000001,
"Molecular Weight": 349.2320000000001,
"QED": 0.8917158635705675
} | C15H17BrN4O | ['[14*]c1ccnn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc(Br)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']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
O=C(O)C(=O)O.c1cc(CN2CCN(C3CCCCCC3)CC2)ccn1 | {
"ESOL (logS)": -5.1603276000000005,
"LogP": 2.0775999999999994,
"Molecular Weight": 363.45800000000014,
"QED": 0.6270504158234278
} | C19H29N3O4 | ['O=C(O)C(=O)O', '[16*]c1ccncc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[15*]C1CCCCCC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccccc1N1COc2ccc3c(c2C1)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O | {
"ESOL (logS)": -9.657112400000003,
"LogP": 4.693700000000004,
"Molecular Weight": 475.49700000000024,
"QED": 0.4754493327916588
} | C27H25NO7 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1COc2ccc3c(c2C1)OC(=[7*])C3=O', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N1COc2ccc3c(c2C1)OC(=[7*])C3=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*... |
Cc1ncc2c(n1)CCCC2NC(=O)c1snnc1C | {
"ESOL (logS)": -3.756031,
"LogP": 1.7523399999999998,
"Molecular Weight": 289.36400000000003,
"QED": 0.9106648302000964
} | C13H15N5OS | ['[5*]NC1CCCc2nc(C)ncc21', '[1*]C([6*])=O', '[14*]c1snnc1C'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2nc(C)ncc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
COC(=O)C1OC(O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)[C@H](O)C[C@]34C)C2(C)C)C(O)C(O)C1O | {
"ESOL (logS)": -11.54689660000001,
"LogP": -2.1146999999999903,
"Molecular Weight": 1205.3480000000009,
"QED": 0.059780012851059376
} | C58H92O26 | ['[3*]OC', '[1*]C([6*])=O', '[13*]C1OC([13*])C(O)C(O)C1O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*]C1OCC(O)C(O)C1[15*]', '[3*]O[3*]', '[13*]C1OC(C)C([15*])C(O)C1O', '[3*]O[3*]', '[13*]C1OCC([15*])C(O)C1O', ... | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1OCC(O)C(O)C1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC(C)C([15*])C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1OCC([15*])C(O)C1O', ['3', '13']], ['[3... |
COc1cc(OC)c2c(c1)C(Cc1cccs1)NCC2 | {
"ESOL (logS)": -6.277004000000002,
"LogP": 3.1948000000000016,
"Molecular Weight": 289.4000000000001,
"QED": 0.9373767207265481
} | C16H19NO2S | ['[3*]OC', '[8*]CC1NCCc2c([16*])cc([16*])cc21', '[3*]OC', '[14*]c1cccs1'] | [['[3*]OC', '[8*]CC1NCCc2c([16*])cc([16*])cc21', ['3', '16']], ['[3*]OC', '[8*]CC1NCCc2c([16*])cc([16*])cc21', ['3', '16']], ['[8*]CC1NCCc2c([16*])cc([16*])cc21', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1C | {
"ESOL (logS)": -5.858057800000003,
"LogP": 3.1667200000000015,
"Molecular Weight": 333.3910000000002,
"QED": 0.937428635242565
} | C20H19N3O2 | ['[16*]c1ccc(C)c(C)c1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
Cc1nc(C(=O)N2CCCCC2)nn1-c1ccccc1Cl | {
"ESOL (logS)": -4.7444308,
"LogP": 2.855220000000001,
"Molecular Weight": 304.78099999999995,
"QED": 0.8570006823436402
} | C15H17ClN4O | ['[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCOC1CCN(C(=O)c2nn(-c3ccccc3)nc2C)CC1 | {
"ESOL (logS)": -5.815808400000002,
"LogP": 2.2168200000000002,
"Molecular Weight": 314.3890000000002,
"QED": 0.8679786699984496
} | C17H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', ['6', '14']], ['[9*]n1nc([14*])c(C)n1', '[16*]c1ccccc1', ['9', '16']]] |
C=CCn1c(SCC(=O)C2=NC=CC2)nnc1-c1ccccc1 | {
"ESOL (logS)": -8.620276800000001,
"LogP": 3.1507000000000014,
"Molecular Weight": 324.40900000000005,
"QED": 0.5796936967328358
} | C17H16N4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC(=O)C1=NC=CC1', '[16*]c1ccccc1'] | [['[4*]CC(=O)C1=NC=CC1', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC)C(=O)c1cccc(S(=O)(=O)NCC2CCCO2)c1 | {
"ESOL (logS)": -7.825076000000001,
"LogP": 1.6258999999999997,
"Molecular Weight": 340.44500000000016,
"QED": 0.8183797640304312
} | C16H24N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[1... |
Cc1nnc(C(C)Nc2cc(NC(C)C)ncn2)o1 | {
"ESOL (logS)": -5.93406,
"LogP": 2.1614199999999997,
"Molecular Weight": 262.317,
"QED": 0.8529852600106285
} | C12H18N6O | ['[14*]c1nnc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]C(C)C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C([8*])C', '[14*]c1nnc(C)o1', ['8', '14']]] |
CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O | {
"ESOL (logS)": -13.7572084,
"LogP": 4.152100000000003,
"Molecular Weight": 324.41700000000003,
"QED": 0.31253513167918384
} | C18H28O5 | ['CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O'] | [] |
COC(=O)c1oc(COc2cccc(C(N)=O)c2)cc1C | {
"ESOL (logS)": -6.230667,
"LogP": 2.05252,
"Molecular Weight": 289.28700000000003,
"QED": 0.850407118179834
} | C15H15NO5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)c([14*])o1', ['8', '14']]] |
O=C(c1ccc(C[P+](c2ccccc2)(C2CCCCC2)C2CCCCC2)cc1)c1ccc(C[P+](c2ccccc2)(C2CCCCC2)C2CCCCC2)cc1.[Br-].[Br-] | {
"ESOL (logS)": -19.3422708,
"LogP": 7.94260000000001,
"Molecular Weight": 916.8439999999998,
"QED": 0.10436923604611577
} | C51H66Br2OP2 | ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[P+](c1ccccc1)(C1CCCCC1)C1CCCCC1', '[16*]c1ccc([16*])cc1', '[8*]C[P+](c1ccccc1)(C1CCCCC1)C1CCCCC1', '[Br-]', '[Br-]'] | [['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[P+](c1ccccc1)(C1CCCCC1)C1CCCCC1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[P+](c1ccccc1)(C1CCCCC1)C1CCCCC1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CNN=C1[C@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1 | {
"ESOL (logS)": -3.5640304,
"LogP": 1.2210999999999994,
"Molecular Weight": 312.37700000000007,
"QED": 0.8740449574120527
} | C16H20N6O | ['[5*]N1CCC[C@H](C2=NNCN2C)C1', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H](C2=NNCN2C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.673560800000001,
"LogP": 2.7897000000000007,
"Molecular Weight": 383.87900000000013,
"QED": 0.761411446079958
} | C21H22ClN3O2 | ['[10*]N1C(=O)CC([15*])C1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cn1cnnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 | {
"ESOL (logS)": -4.8650822,
"LogP": 1.1209999999999996,
"Molecular Weight": 304.3310000000001,
"QED": 0.6727163825686623
} | C13H12N4O3S | ['[14*]c1nncn1C', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
O=C(NCc1ccc(Cl)cc1)C1CCCN(C(=O)NC2CC2)C1 | {
"ESOL (logS)": -6.218503000000001,
"LogP": 2.5402000000000005,
"Molecular Weight": 335.8350000000001,
"QED": 0.8878939098541945
} | C17H22ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8',... |
Cc1cc(-c2nc(CC(=O)NC3CCCC3)no2)c(C)o1 | {
"ESOL (logS)": -5.802953200000001,
"LogP": 2.547740000000001,
"Molecular Weight": 289.33500000000004,
"QED": 0.9350479305982472
} | C15H19N3O3 | ['[16*]c1cc(C)oc1C', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cc(C)oc1C', ['14', '16']]] |
CCN(CC)C(=O)CCC(=O)Nc1cc(C)cc2cccnc12 | {
"ESOL (logS)": -7.931187800000002,
"LogP": 3.130320000000002,
"Molecular Weight": 313.401,
"QED": 0.8909395605211297
} | C18H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
COc1cccc(CCN(C)C(=O)c2ccc(-c3cccc(F)c3)s2)c1 | {
"ESOL (logS)": -9.445483200000002,
"LogP": 4.877500000000004,
"Molecular Weight": 369.461,
"QED": 0.6198581236711951
} | C21H20FNO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(CCC(=O)NC1CCCC1)CC(=O)NC1CCCC1 | {
"ESOL (logS)": -8.415073800000002,
"LogP": 2.910400000000001,
"Molecular Weight": 294.4390000000001,
"QED": 0.7582496335785222
} | C17H30N2O2 | ['[1*]C(=O)CCC(C)CC([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC(C)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(C)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 | {
"ESOL (logS)": -8.4264962,
"LogP": 2.2815000000000003,
"Molecular Weight": 381.47600000000017,
"QED": 0.7220210383697747
} | C22H27N3O3 | ['[5*]N([5*])C', '[1*]C(=O)CC([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[4*]C[C@@H]([4*])[8*]', '[5*]N1CC[C@H](O)C1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N1CC[C@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]... |
Cc1ccc(C(C(=O)N(C)Cc2cc(C)cc(C)n2)N(C)C)cc1 | {
"ESOL (logS)": -7.418768000000002,
"LogP": 3.2681600000000017,
"Molecular Weight": 325.456,
"QED": 0.8463999542877088
} | C20H27N3O | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)cc(C)n1', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)cc(C)n1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1 | {
"ESOL (logS)": -8.745842800000005,
"LogP": 4.100500000000004,
"Molecular Weight": 465.5690000000004,
"QED": 0.6673112103853812
} | C27H32FN3O3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ... |
Cc1cccc2c1C(NC(=O)Cc1ccc(O)cc1)CNC2 | {
"ESOL (logS)": -4.889900600000001,
"LogP": 2.2038200000000003,
"Molecular Weight": 296.37000000000006,
"QED": 0.8135477121069047
} | C18H20N2O2 | ['[5*]NC1CNCc2cccc(C)c21', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]NC1CNCc2cccc(C)c21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
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