smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.543791200000002,
"LogP": 3.219000000000002,
"Molecular Weight": 449.32600000000014,
"QED": 0.6232816515100784
} | C19H17BrN2O4S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1Cc2[nH]c3ccccc3c2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1Cc2[nH]c3ccccc3c2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1Cc2[nH]c3ccccc3c2C[C@H]1[13*]', ['6', '13']]] |
N#Cc1cc(F)ccc1CSc1nncn1C1CC1 | {
"ESOL (logS)": -6.007939200000001,
"LogP": 2.916080000000001,
"Molecular Weight": 274.32400000000007,
"QED": 0.804347330318768
} | C13H11FN4S | ['[16*]c1ccc(F)cc1C#N', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C#N', ['8', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(Cl)cc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 | {
"ESOL (logS)": -8.758182400000003,
"LogP": 5.0442000000000045,
"Molecular Weight": 491.02200000000016,
"QED": 0.6523317205124912
} | C27H33ClF2N2O2 | ['[4*]C(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', ['1', '5']], ['[4*]C(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', '[16*]c1ccc(Cl)cc1', ['15', '16']], ['[5*]N1C[C@@H]([15*])[C... |
CC(=O)c1cccc(NC(=O)CNc2ccc3c(c2)NC(=O)CC3)c1 | {
"ESOL (logS)": -6.949184800000001,
"LogP": 2.8245000000000005,
"Molecular Weight": 337.3790000000001,
"QED": 0.7322776422405429
} | C19H19N3O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Oc1ccc(Br)cc1 | {
"ESOL (logS)": -12.924868600000007,
"LogP": 7.94960000000001,
"Molecular Weight": 671.7130000000003,
"QED": 0.13810503035453478
} | C37H51BrO6 | ['[1*]C(C)=O', '[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C', '[1*]C(=O)C(=[7*])CCC=[7*]', '[7*]=C(C)C', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])CCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@... |
COC(=O)c1cccn2cc(Cn3ccc(=O)c4sccc43)nc12 | {
"ESOL (logS)": -5.3058592,
"LogP": 2.5456000000000003,
"Molecular Weight": 339.37600000000003,
"QED": 0.5381430593559151
} | C17H13N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cn2cccc([16*])c2n1', '[8*]C[8*]', '[9*]n1ccc(=O)c2sccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cn2cccc([16*])c2n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc(=O)c2sccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cn2cccc([16*])c2n1', ['8', '14']]] |
Cc1cc(C)cc(C(=O)NCc2cccc(NC(=O)c3cccnc3)c2)c1 | {
"ESOL (logS)": -7.883326000000001,
"LogP": 3.880740000000002,
"Molecular Weight": 359.42900000000003,
"QED": 0.7261239355435616
} | C22H21N3O2 | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1... |
Cc1nc(NCCOc2ccccc2)sc1C(=O)Nc1ccccc1 | {
"ESOL (logS)": -9.392045000000001,
"LogP": 4.194720000000002,
"Molecular Weight": 353.44700000000006,
"QED": 0.6251565227101171
} | C19H19N3O2S | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6',... |
CCCCn1cnc2cc(NCc3ccc(OCC)cc3)ccc21 | {
"ESOL (logS)": -10.489064000000003,
"LogP": 4.847200000000004,
"Molecular Weight": 323.44,
"QED": 0.6440324628827025
} | C20H25N3O | ['[8*]CCCC', '[9*]n1cnc2cc([16*])ccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2cc([16*])ccc21', ['5', '16']], ['[8*]CCCC', '[9*]n1cnc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1[nH]nc2cc(-c3ccccn3)nc(-c3ccccc3)n12 | {
"ESOL (logS)": -4.0700056,
"LogP": 2.1465999999999994,
"Molecular Weight": 289.298,
"QED": 0.6131809999087753
} | C16H11N5O | ['[14*]c1cc2n[nH]c(=O)n2c([14*])n1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[14*]c1cc2n[nH]c(=O)n2c([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc2n[nH]c(=O)n2c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1 | {
"ESOL (logS)": -11.288803000000005,
"LogP": 6.342120000000006,
"Molecular Weight": 430.52700000000016,
"QED": 0.37155054584694647
} | C26H27FN4O | ['[9*]n1cnc(C)c1', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cnc(C)c1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['... |
CN1CCN(C(=O)Nc2nc3cc(Cl)ccc3[nH]2)CC1 | {
"ESOL (logS)": -3.3285276,
"LogP": 1.9955999999999998,
"Molecular Weight": 293.75800000000004,
"QED": 0.8450684855075041
} | C13H16ClN5O | ['[5*]N1CCN(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1', ['5', '14']]] |
CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccnc3-4)cc2)C1 | {
"ESOL (logS)": -6.890438800000004,
"LogP": 4.327800000000003,
"Molecular Weight": 424.5040000000002,
"QED": 0.5113113294928084
} | C26H24N4O2 | ['[15*]C1(N)CC(C)(O)C1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2n(c1[14*])COc1cccnc1-2', '[16*]c1ccccc1'] | [['[14*]c1nc2n(c1[14*])COc1cccnc1-2', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2n(c1[14*])COc1cccnc1-2', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1(N)CC(C)(O)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(OC2CCN(C(=O)c3ccncc3)CC2)nn1 | {
"ESOL (logS)": -4.7538257999999995,
"LogP": 1.8636199999999998,
"Molecular Weight": 298.34600000000006,
"QED": 0.8649291437950706
} | C16H18N4O2 | ['[14*]c1ccc(C)nn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C)nn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
COC(=O)CCN(C(=O)c1ccccn1)C(C)C | {
"ESOL (logS)": -5.7698866,
"LogP": 1.4952999999999999,
"Molecular Weight": 250.29800000000003,
"QED": 0.7428938364004192
} | C13H18N2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[4*]C(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CCCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2 | {
"ESOL (logS)": -6.531984399999999,
"LogP": 1.5917,
"Molecular Weight": 265.35699999999997,
"QED": 0.8181348456634995
} | C14H23N3O2 | ['[8*]CCC', '[9*]n1cnc2c1CCC([15*])([15*])C2', '[8*]CCCN', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cnc2c1CCC([15*])([15*])C2', ['6', '15']], ['[8*]CCC', '[9*]n1cnc2c1CCC([15*])([15*])C2', ['8', '9']], ['[8*]CCCN', '[9*]n1cnc2c1CCC([15*])([15*])C2', ['8', '15']]] |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O | {
"ESOL (logS)": -6.3079116000000015,
"LogP": 1.00212,
"Molecular Weight": 408.4800000000002,
"QED": 0.7317537155026429
} | C18H24N4O5S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CN(C)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CN(C)C1=O', ['8', '10']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(C)=O | {
"ESOL (logS)": -31.295328199999997,
"LogP": 1.0500999999999996,
"Molecular Weight": 1185.4459999999997,
"QED": 0.025647105264418574
} | C61H84N16O9 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn... | [['[1*]C(=O)[C@@H]([4*])CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1... |
O=C(NCC1CCOC1)N(Cc1ccco1)Cc1cccs1 | {
"ESOL (logS)": -7.882888800000001,
"LogP": 3.089400000000002,
"Molecular Weight": 320.414,
"QED": 0.8896608943661531
} | C16H20N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*... |
COC1CCCC1OC(=O)c1csc(-c2ccsc2)n1 | {
"ESOL (logS)": -6.587771400000002,
"LogP": 3.595900000000003,
"Molecular Weight": 309.41200000000003,
"QED": 0.8097670993724313
} | C14H15NO3S2 | ['[3*]OC', '[15*]C1CCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
c1ccc2c(c1)NCC(CNCc1nccs1)O2 | {
"ESOL (logS)": -5.285024,
"LogP": 2.1057999999999995,
"Molecular Weight": 261.35,
"QED": 0.8845886661514615
} | C13H15N3OS | ['[13*]C1CNc2ccccc2O1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CNc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CC(C)Oc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1 | {
"ESOL (logS)": -6.770189,
"LogP": 2.6687000000000003,
"Molecular Weight": 324.34000000000003,
"QED": 0.5301486406314655
} | C17H16N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCC1CCCCC1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 | {
"ESOL (logS)": -12.324937600000005,
"LogP": 6.8379000000000065,
"Molecular Weight": 557.9130000000001,
"QED": 0.269874505002314
} | C27H27Cl3N6O | ['[8*]CC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]CC', '[15*]C1CCCCC1[15*]', ['8', '15']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '16']], ['[9*]n1... |
O=C(CNC(=O)[C@H]1Cc2ccccc2CN1)NC1CCCC1 | {
"ESOL (logS)": -4.824435000000001,
"LogP": 0.8758999999999991,
"Molecular Weight": 301.3900000000002,
"QED": 0.7728979246763057
} | C17H23N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1Cc2ccccc2CN1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@H]1Cc2ccccc2CN1', ['6', '13']]] |
CCc1cc2c(=O)n(Cc3nc4ccc(OC)cc4[nH]3)cnc2s1 | {
"ESOL (logS)": -6.309297600000001,
"LogP": 2.9536000000000007,
"Molecular Weight": 340.408,
"QED": 0.6198022238779328
} | C17H16N4O2S | ['[8*]CC', '[9*]n1cnc2sc([14*])cc2c1=O', '[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '9']], ['[8*]CC', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -6.890276800000001,
"LogP": 3.502200000000002,
"Molecular Weight": 346.43400000000014,
"QED": 0.7253833728795555
} | C21H22N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']]] |
CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 | {
"ESOL (logS)": -6.038336200000002,
"LogP": 3.879400000000002,
"Molecular Weight": 311.34100000000007,
"QED": 0.7935183383757116
} | C17H17N3O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(NC(=O)C(C)S(=O)(=O)c2nccn2C)cc1 | {
"ESOL (logS)": -5.857566800000001,
"LogP": 1.2295999999999998,
"Molecular Weight": 323.374,
"QED": 0.8935330490571505
} | C14H17N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1nccn1C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nccn1C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cn1ncc2c1C(COCC1CC1)CN(C(=O)N1CCCC1)C2 | {
"ESOL (logS)": -5.746081200000001,
"LogP": 1.9617000000000002,
"Molecular Weight": 318.42100000000016,
"QED": 0.8525957449857163
} | C17H26N4O2 | ['[4*]CC1CN([5*])Cc2cnn(C)c21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[4*]CC1CN([5*])Cc2cnn(C)c21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC1CN([5*])Cc2cnn(C)c21', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)CCc1cccc2occ(OCCCO)c(=O)c12 | {
"ESOL (logS)": -8.4701898,
"LogP": 3.1428000000000025,
"Molecular Weight": 290.359,
"QED": 0.7958011070815025
} | C17H22O4 | ['[8*]CCC(C)C', '[16*]c1coc2cccc([16*])c2c1=O', '[3*]O[3*]', '[4*]CCCO'] | [['[3*]O[3*]', '[4*]CCCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1coc2cccc([16*])c2c1=O', ['3', '16']], ['[8*]CCC(C)C', '[16*]c1coc2cccc([16*])c2c1=O', ['8', '16']]] |
Cc1cc(C(=O)Nc2ccnc(Oc3ccccc3)c2)nn1C | {
"ESOL (logS)": -6.311629800000001,
"LogP": 3.168120000000001,
"Molecular Weight": 308.34100000000007,
"QED": 0.8034972929021109
} | C17H16N4O2 | ['[14*]c1cc(C)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1', ['6', '14']]] |
Cc1cc(F)ccc1NC(=O)c1cnn2cccnc12 | {
"ESOL (logS)": -4.196001000000001,
"LogP": 2.42912,
"Molecular Weight": 270.26700000000005,
"QED": 0.777647596403613
} | C14H11FN4O | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']]] |
Oc1ccc(-c2nc3cnccn3c2NCCc2ccccc2)cc1 | {
"ESOL (logS)": -7.493019200000002,
"LogP": 3.7565000000000017,
"Molecular Weight": 330.391,
"QED": 0.5847956573992572
} | C20H18N4O | ['[16*]c1ccc(O)cc1', '[14*]c1nc2cnccn2c1[14*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cnccn2c1[14*]', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2cnccn2c1[14*]', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O | {
"ESOL (logS)": -10.132459400000004,
"LogP": 5.157600000000006,
"Molecular Weight": 332.4470000000001,
"QED": 0.5602979500339685
} | C22H24N2O | ['[8*]CCCCCC', '[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CCCCCC', '[9*]n1nc([14*])c([16*])cc1=O', ['8', '9']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCCNc1ncccn1)c1ccc(-n2cccn2)c(F)c1 | {
"ESOL (logS)": -6.810555999999999,
"LogP": 1.6432999999999993,
"Molecular Weight": 326.33500000000004,
"QED": 0.6728538157147468
} | C16H15FN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
CN(C[C@H]1N[C@@H](CO)[C@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O | {
"ESOL (logS)": -7.3647598,
"LogP": 1.8004000000000002,
"Molecular Weight": 378.4690000000001,
"QED": 0.8043111164636761
} | C19H23FN2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[13*][C@@H]1N[C@H]([13*])[C@@H]1[15*]', '[8*]CO', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[13*][C@@H]1N[C@H]([13*])[C@@H]1[15*]', ['8', '13']], ['[8*]CO', '[13*][C@@H]1N[C@H]([13*])[C@@H]1[15*]', ['8', '13']], ['[13*][C@@H]1N[C@H]([13*])[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1c... |
CNC(=O)C(c1csnn1)n1cncn1 | {
"ESOL (logS)": -2.585293799999999,
"LogP": -0.5350000000000008,
"Molecular Weight": 224.24900000000002,
"QED": 0.7567309943255367
} | C7H8N6OS | ['[5*]NC', '[1*]C(=O)C([8*])[8*]', '[14*]c1csnn1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)C([8*])[8*]', '[14*]c1csnn1', ['8', '14']]] |
CN(CCc1nc(-c2ccc(Cl)cc2)no1)CC(F)F | {
"ESOL (logS)": -7.8582108,
"LogP": 3.1294000000000013,
"Molecular Weight": 301.724,
"QED": 0.8218854527949143
} | C13H14ClF2N3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[4*]CC(F)F'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCC(C)NC(=O)CNc1ccc(NC(=O)C(C)C)cc1 | {
"ESOL (logS)": -8.0735,
"LogP": 2.6077000000000004,
"Molecular Weight": 291.39500000000004,
"QED": 0.7229542169163936
} | C16H25N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC1(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=Nc2ccccc2N1 | {
"ESOL (logS)": -7.798573200000003,
"LogP": 6.845200000000005,
"Molecular Weight": 381.30600000000004,
"QED": 0.5160417614001722
} | C22H18Cl2N2 | ['[13*]C1(C)CC(c2ccc(Cl)cc2)=Nc2ccccc2N1', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1(C)CC(c2ccc(Cl)cc2)=Nc2ccccc2N1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
Cc1cc(C(=O)N2CC(C)C(C)(O)C2)cc(S(N)(=O)=O)c1C | {
"ESOL (logS)": -3.447847800000001,
"LogP": 0.7937400000000006,
"Molecular Weight": 326.4180000000001,
"QED": 0.8389091359084132
} | C15H22N2O4S | ['[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1', '[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1', ['6', '16']]] |
Cc1cncc(C2NCCc3c(F)ccc(Cl)c32)c1 | {
"ESOL (logS)": -4.250901000000002,
"LogP": 3.417620000000002,
"Molecular Weight": 276.74199999999996,
"QED": 0.8632688816169934
} | C15H14ClFN2 | ['Cc1cncc(C2NCCc3c(F)ccc(Cl)c32)c1'] | [] |
Cc1ccsc1C(Cn1ccnc1-c1ccccc1C(=O)O)N(C)C | {
"ESOL (logS)": -8.558176200000002,
"LogP": 3.921120000000003,
"Molecular Weight": 355.46300000000014,
"QED": 0.7279730693625103
} | C19H21N3O2S | ['[14*]c1sccc1C', '[4*]C([8*])C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[5*]N(C)C'] | [['[4*]C([8*])C[8*]', '[5*]N(C)C', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C([8*])C[8*]', '[14*]c1sccc1C', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3CC[C@@H]12 | {
"ESOL (logS)": -5.4123108,
"LogP": 2.5247,
"Molecular Weight": 337.37900000000013,
"QED": 0.9341088503042204
} | C19H19N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3CC[C@@H]12', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3CC[C@@H]12', ['8', '13']], ['[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3CC[C@@H]12', '[16*]c1cccnc1', ['16', '16']]] |
CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]2C1 | {
"ESOL (logS)": -5.309326200000002,
"LogP": 3.617200000000003,
"Molecular Weight": 307.821,
"QED": 0.7816576470104352
} | C17H22ClNO2 | ['[15*][C@@H]1CCC[C@@H]2CCN(C)C[C@@H]21', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@@H]2CCN(C)C[C@@H]21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COCCn1c(S(=O)(=O)Cc2cccc(C#N)c2)nc(C)c1C | {
"ESOL (logS)": -7.2060702,
"LogP": 1.9919200000000001,
"Molecular Weight": 333.41300000000007,
"QED": 0.8068750180634525
} | C16H19N3O3S | ['[3*]OC', '[4*]CC[8*]', '[8*]CS(=O)(=O)c1nc(C)c(C)n1[9*]', '[16*]c1cccc(C#N)c1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[8*]CS(=O)(=O)c1nc(C)c(C)n1[9*]', ['8', '9']], ['[8*]CS(=O)(=O)c1nc(C)c(C)n1[9*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
COc1ccc(F)cc1C1CC1CNCc1cccc2cccnc12 | {
"ESOL (logS)": -8.795496,
"LogP": 4.275800000000003,
"Molecular Weight": 336.41,
"QED": 0.7295872407949968
} | C21H21FN2O | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[15*]C1CC1[15*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1[15*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1[16*]', ['15', '16']]] |
NC(=O)C1(CNC(=O)c2ccc(-n3ccnc3)nc2)CCOCC1 | {
"ESOL (logS)": -5.229928000000001,
"LogP": 0.27919999999999945,
"Molecular Weight": 329.36000000000024,
"QED": 0.8180088452598989
} | C16H19N5O3 | ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O | {
"ESOL (logS)": -11.093242600000004,
"LogP": 5.024100000000004,
"Molecular Weight": 413.55800000000016,
"QED": 0.4632041785835908
} | C25H35NO4 | ['[7*]=C(C)C', '[7*]=CCCC(C)C1=C(O)C([13*])([13*])OC1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=CCCC(C)C1=C(O)C([13*])([13*])OC1=O', ['6', '13']], ['[7*]=C(C)C', '[7*]=CCCC(C)C1=C(O)C([13*])([13*])OC1=O', ['7', '7']], ['[8*]CC[8*]', '[7*]=CCCC(C)C1=C(O)C([13*])([13*])OC1=O', ['8', '13']], ['[8*]CC[8*]',... |
Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc(Cl)cc2Cl)no1 | {
"ESOL (logS)": -9.637234000000003,
"LogP": 4.093420000000003,
"Molecular Weight": 403.2870000000001,
"QED": 0.7016399295978488
} | C16H16Cl2N2O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8... |
Cc1ccc(OC(C)C(=O)Nc2ccc(NC(N)=O)cc2)cc1 | {
"ESOL (logS)": -6.908534000000001,
"LogP": 2.8916200000000005,
"Molecular Weight": 313.357,
"QED": 0.7919738397070704
} | C17H19N3O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(Nc1ccc(CP(=O)(O)O)cc1)c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -9.038315,
"LogP": 4.408900000000004,
"Molecular Weight": 383.3400000000001,
"QED": 0.5481997161308501
} | C20H18NO5P | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CP(=O)(O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(Nc2nc(C(=O)NCc3ccccn3)cs2)cc1 | {
"ESOL (logS)": -7.8913186,
"LogP": 3.2203000000000017,
"Molecular Weight": 340.408,
"QED": 0.7204262092315106
} | C17H16N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1... |
COc1cc2c(cc1O)CCNC2C1CCC(=O)N1 | {
"ESOL (logS)": -3.030021799999999,
"LogP": 0.8661999999999999,
"Molecular Weight": 262.3089999999999,
"QED": 0.7392686765081667
} | C14H18N2O3 | ['[3*]OC', '[16*]c1cc2c(cc1O)CCNC2C1CCC(=O)N1'] | [['[3*]OC', '[16*]c1cc2c(cc1O)CCNC2C1CCC(=O)N1', ['3', '16']]] |
CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O | {
"ESOL (logS)": -8.225230600000002,
"LogP": 1.8542,
"Molecular Weight": 392.4330000000002,
"QED": 0.7704117715066855
} | C18H20N2O6S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C(=O)CN2CCc3ccccc3C2)cc1 | {
"ESOL (logS)": -5.611899800000001,
"LogP": 3.2360200000000017,
"Molecular Weight": 265.356,
"QED": 0.7940869178313166
} | C18H19NO | ['[16*]c1ccc(C)cc1', '[4*]CC([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[4*]CC([6*])=O', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F | {
"ESOL (logS)": -5.269756,
"LogP": 1.7258,
"Molecular Weight": 276.21,
"QED": 0.6715849175453104
} | C12H11F3O4 | ['[3*]OC', '[1*]C(=O)C(O)(CC([6*])=O)C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C(O)(CC([6*])=O)C(F)(F)F', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(O)(CC([6*])=O)C(F)(F)F', '[16*]c1ccccc1', ['6', '16']]] |
CCNC(=O)COc1ncnc2ccc(Br)cc12 | {
"ESOL (logS)": -5.5944722,
"LogP": 1.9071999999999996,
"Molecular Weight": 310.151,
"QED": 0.9367258982419499
} | C12H12BrN3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2ccc(Br)cc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccc(Br)cc12', ['3', '14']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
O=C(Nc1o[nH]c(=O)c1C1CCCCC1)c1ccccc1 | {
"ESOL (logS)": -5.5640292,
"LogP": 3.267900000000002,
"Molecular Weight": 286.33099999999996,
"QED": 0.9088979014052916
} | C16H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1o[nH]c(=O)c1[16*]', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1o[nH]c(=O)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[15*]C1CCCCC1', '[14*]c1o[nH]c(=O)c1[16*]', ['15', '16']]] |
CC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4Cl)c[nH]3)c2)CC1 | {
"ESOL (logS)": -9.042100600000003,
"LogP": 6.282400000000004,
"Molecular Weight": 400.35300000000007,
"QED": 0.5587794742040844
} | C22H23Cl2N3 | ['[5*]N1CCC(C)CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1c[nH]c([14*])n1', '[16*]c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccc(Cl)c1Cl', ['14', '16']]] |
COc1cccc2c(NC(=O)c3ccco3)cc(C)nc12 | {
"ESOL (logS)": -5.6204394,
"LogP": 3.397120000000001,
"Molecular Weight": 282.299,
"QED": 0.7992978561839194
} | C16H14N2O3 | ['[3*]OC', '[16*]c1cc(C)nc2c([16*])cccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)nc2c([16*])cccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)nc2c([16*])cccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(=O)N1CCC(c2noc(C3CCC(=O)N3)n2)CC1 | {
"ESOL (logS)": -3.1198924000000003,
"LogP": 0.7465999999999997,
"Molecular Weight": 278.31200000000007,
"QED": 0.8618904169759174
} | C13H18N4O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[13*]C1CCC(=O)N1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[13*]C1CCC(=O)N1', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ncsc1CNS(=O)(=O)c1cc(Cl)cc2c1OCC2 | {
"ESOL (logS)": -6.128580600000001,
"LogP": 2.518320000000001,
"Molecular Weight": 344.84500000000014,
"QED": 0.9249515213123733
} | C13H13ClN2O3S2 | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)cc2c1OCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)cc2c1OCC2', ['5', '12']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
C=CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2 | {
"ESOL (logS)": -5.771630400000001,
"LogP": 2.501100000000001,
"Molecular Weight": 278.377,
"QED": 0.8313791552036979
} | C14H18N2O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[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']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']]] |
Cc1c(C(N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 | {
"ESOL (logS)": -8.5134798,
"LogP": 2.1036200000000003,
"Molecular Weight": 445.51600000000013,
"QED": 0.5153532820169361
} | C22H24FN3O4S | ['[9*]n1c([14*])cc([16*])c1C', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CCO', '[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[9*]n1c([14*])cc([16*])c1C', ['8', '16']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1cccc(F)c1', ['9', '16']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
COC(=O)c1ccc(O)c(C2OCCc3ccccc32)c1 | {
"ESOL (logS)": -4.542495200000001,
"LogP": 2.8409000000000013,
"Molecular Weight": 284.311,
"QED": 0.8615505967824861
} | C17H16O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(O)c(C2OCCc3ccccc32)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(C2OCCc3ccccc32)c1', ['6', '16']]] |
O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O | {
"ESOL (logS)": -9.307945800000002,
"LogP": 4.133000000000002,
"Molecular Weight": 465.50900000000024,
"QED": 0.44586928231007533
} | C28H23N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[9*]n1cc([16*])c(=O)c2cccnc21', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[15*]C1CC1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(=O)O', '[15*]C1CC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cccnc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cccnc21', '[16*]c1cccc([16*])c1', ['9', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccc([16*])cc1', ['15... |
COc1ccc(-c2noc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n2)cc1 | {
"ESOL (logS)": -11.427272600000004,
"LogP": 6.294980000000004,
"Molecular Weight": 468.29600000000016,
"QED": 0.3146424517666039
} | C23H15Cl2N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc(... |
Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C | {
"ESOL (logS)": -3.2359033999999998,
"LogP": 1.2198399999999998,
"Molecular Weight": 238.29099999999997,
"QED": 0.7749930695325801
} | C11H18N4O2 | ['[14*]c1nc([14*])c(C)c(C)n1', '[5*]N(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c(C)c(C)n1', ['3', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])c(C)c(C)n1', ['5', '14']]] |
CC(C)NC(=O)c1nc2c(s1)CCCN2C(=O)C1CC1 | {
"ESOL (logS)": -4.7904454,
"LogP": 1.9705,
"Molecular Weight": 293.39200000000005,
"QED": 0.9265136660366831
} | C14H19N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCc2sc([14*])nc21', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCc2sc([14*])nc21', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCc2sc([14*])nc21', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COCCCCS(=O)(=O)N1CCC2(CCCC2)CC1 | {
"ESOL (logS)": -7.3879042,
"LogP": 2.399000000000001,
"Molecular Weight": 289.44100000000003,
"QED": 0.7054263543164995
} | C14H27NO3S | ['[3*]OC', '[4*]CCCCS([12*])(=O)=O', '[5*]N1CCC2(CCCC2)CC1'] | [['[3*]OC', '[4*]CCCCS([12*])(=O)=O', ['3', '4']], ['[5*]N1CCC2(CCCC2)CC1', '[4*]CCCCS([12*])(=O)=O', ['5', '12']]] |
CC(C)C(=O)N1CCN(c2cccc(F)c2)C(=O)C1C | {
"ESOL (logS)": -4.2022294,
"LogP": 2.0454,
"Molecular Weight": 278.327,
"QED": 0.8304019061746833
} | C15H19FN2O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cccc(F)c1', ['10', '16']]] |
CCNC(=O)NCCC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -5.988953200000001,
"LogP": 2.9120000000000017,
"Molecular Weight": 250.38599999999994,
"QED": 0.7911353444878915
} | C15H26N2O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
COc1cc(N)c(-c2ccc3cc(OC)c(OC)cc3n2)cc1OC | {
"ESOL (logS)": -7.404941800000002,
"LogP": 3.5184000000000024,
"Molecular Weight": 340.3790000000001,
"QED": 0.7163334829603589
} | C19H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', '[14*]c1ccc2cc([16*])c([16*])cc2n1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ccc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1ccc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[14*]c1ccc2cc([16*])c([16*])cc2n1', '[16*]c1cc([16*])c(N)cc1[16*]', ['14', '16'... |
CC(SC(=S)N1CCCC1)C(=O)O | {
"ESOL (logS)": -3.4070941999999995,
"LogP": 1.5734,
"Molecular Weight": 219.33099999999993,
"QED": 0.7139585573030003
} | C8H13NO2S2 | ['[4*]C(C)C(=O)O', '[11*]SC(=S)N1CCCC1'] | [['[4*]C(C)C(=O)O', '[11*]SC(=S)N1CCCC1', ['4', '11']]] |
CNCC1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | {
"ESOL (logS)": -8.722603800000002,
"LogP": 2.5677000000000003,
"Molecular Weight": 421.44400000000024,
"QED": 0.7151073902142183
} | C21H25F2N3O4 | ['[5*]NC', '[4*]C[8*]', '[5*]N1CCC([15*])([15*])C1', '[8*]CF', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', '[6*]C(=O)O', '[15*]C1CC1', '[3*]OC'] | [['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[5*]N1CCC([15*])([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])([1... |
O=C(COc1ccc(F)c(Cl)c1)Nn1cnnc1 | {
"ESOL (logS)": -4.8504472,
"LogP": 1.2196999999999996,
"Molecular Weight": 270.651,
"QED": 0.9069015547442401
} | C10H8ClFN4O2 | ['[4*]CC(=O)Nn1cnnc1', '[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CC(=O)Nn1cnnc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1', ['3', '16']]] |
O=C(n1c(=O)oc2ccccc21)n1c(=O)oc2ccccc21 | {
"ESOL (logS)": -2.4865196,
"LogP": 2.0187999999999997,
"Molecular Weight": 296.238,
"QED": 0.49513458450247544
} | C15H8N2O5 | ['O=C(n1c(=O)oc2ccccc21)n1c(=O)oc2ccccc21'] | [] |
CCN(CC)C(=O)c1cc(F)ccc1Br | {
"ESOL (logS)": -5.627850600000001,
"LogP": 3.0702000000000016,
"Molecular Weight": 274.133,
"QED": 0.82908369524358
} | C11H13BrFNO | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br'] | [['[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']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']]] |
COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2 | {
"ESOL (logS)": -5.6844860000000015,
"LogP": 4.147700000000004,
"Molecular Weight": 314.425,
"QED": 0.7192248083102841
} | C20H26O3 | ['COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2'] | [] |
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)N[C@@H](CCCCNC(=O)c1ncccc1N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)O | {
"ESOL (logS)": -43.601148599999995,
"LogP": 3.1741999999999972,
"Molecular Weight": 1607.3229999999999,
"QED": 0.024402061032070307
} | C82H108ClN17O15 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O',... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=... |
Cc1cc(Cc2ccccc2)oc(=S)c1 | {
"ESOL (logS)": -4.991326300000002,
"LogP": 3.908310000000003,
"Molecular Weight": 216.305,
"QED": 0.7059869301945234
} | C13H12OS | ['[14*]c1cc(C)cc(=S)o1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1cc(C)cc(=S)o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -7.564794600000001,
"LogP": 3.3529000000000018,
"Molecular Weight": 340.3980000000001,
"QED": 0.7827216672144305
} | C20H21FN2O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(NCCCn1ccc2ccccc21)c1cnn[nH]1 | {
"ESOL (logS)": -5.8087946,
"LogP": 1.5794999999999997,
"Molecular Weight": 269.308,
"QED": 0.6904084905696356
} | C14H15N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2ccccc21', '[14*]c1cnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnn[nH]1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | {
"ESOL (logS)": -4.949963000000003,
"LogP": 3.4464000000000024,
"Molecular Weight": 418.50500000000017,
"QED": 0.7062205095163935
} | C24H31FO5 | ['[6*]C(C)=O', '[15*][C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C'] | [['[6*]C(C)=O', '[15*][C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C', ['6', '13']]] |
O=C(Nc1cc(F)ccc1Cl)c1cccc(OCC(F)F)n1 | {
"ESOL (logS)": -7.7015856000000005,
"LogP": 3.7703000000000015,
"Molecular Weight": 330.693,
"QED": 0.9075801731175407
} | C14H10ClF3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cc2cc([N+](=O)[O-])ccc2s1 | {
"ESOL (logS)": -7.7590546000000025,
"LogP": 4.765200000000002,
"Molecular Weight": 400.80300000000017,
"QED": 0.38998248725141815
} | C17H9ClN4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', '[14*]c1cc2cc([N+](=O)[O-])ccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc([N+](=O)[O-])ccc2s1', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1 | {
"ESOL (logS)": -6.670334800000002,
"LogP": 3.441320000000002,
"Molecular Weight": 338.4360000000001,
"QED": 0.4485324182043862
} | C18H18N4OS | ['[11*]SC', '[6*]C(=O)NN(C)c1nc([14*])nc2ccccc12', '[16*]c1cccc(C)c1'] | [['[6*]C(=O)NN(C)c1nc([14*])nc2ccccc12', '[16*]c1cccc(C)c1', ['6', '16']], ['[11*]SC', '[6*]C(=O)NN(C)c1nc([14*])nc2ccccc12', ['11', '14']]] |
O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC(CCO)C3)cc12 | {
"ESOL (logS)": -12.800491800000003,
"LogP": 4.055400000000002,
"Molecular Weight": 450.5790000000003,
"QED": 0.4294015969941314
} | C27H34N2O4 | ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[5*]N1CCNC([13*])C1', '[8*]CCO'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N1CCNC([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCNC([13*])C1', ['8', '13']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21 | {
"ESOL (logS)": -4.2231362,
"LogP": 0.18239999999999834,
"Molecular Weight": 349.3910000000002,
"QED": 0.615978877739249
} | C16H23N5O4 | ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[8*]CO', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['9', '13']]] |
CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 | {
"ESOL (logS)": -18.616607800000004,
"LogP": 7.407860000000007,
"Molecular Weight": 721.8800000000001,
"QED": 0.11870684470763955
} | C40H43N5O6S | ['[8*]CCC', '[9*]n1c([14*])nc2c(C)cc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1onc(C)c1C'] | [['[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[1*]C([6*])=O... |
COc1cc(C(=O)N2CC(=O)Nc3cc(C(=O)N4CCOCC4)ccc32)cc(OC)c1OC | {
"ESOL (logS)": -6.959626400000003,
"LogP": 1.7837,
"Molecular Weight": 455.4670000000004,
"QED": 0.732541896778999
} | C23H25N3O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CC(=O)Nc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '... |
CCN(C(=O)CCn1cccn1)C1CC1 | {
"ESOL (logS)": -5.4361004,
"LogP": 1.2841,
"Molecular Weight": 207.277,
"QED": 0.7292388611920076
} | C11H17N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cccn1', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC | {
"ESOL (logS)": -5.230641,
"LogP": 1.5694199999999998,
"Molecular Weight": 328.37200000000007,
"QED": 0.8205734151652102
} | C17H20N4O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]CC#Cc1c(C)nc(N)nc1N', '[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']], ['[8*]CC#Cc1c(C)nc(N)nc1N', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
CC(C)(NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)c(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -8.196100200000005,
"LogP": -2.649599999999996,
"Molecular Weight": 474.41100000000023,
"QED": 0.12185754338201461
} | C17H27N6O8P | ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])c(N)c1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[4*][C@@H](CC(N)=O)C(N)=O'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC(N)=O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])c... |
CCN(C(=O)c1ncn(-c2ccccc2)n1)C(C)C(C)C | {
"ESOL (logS)": -6.7991068000000014,
"LogP": 2.773900000000001,
"Molecular Weight": 286.3790000000001,
"QED": 0.8489347007092553
} | C16H22N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1', '[4*]C(C)C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)N1CCN(Cc2nc(-c3ccc(C(C)C)cc3)cs2)CC1 | {
"ESOL (logS)": -6.9321632000000015,
"LogP": 3.5976000000000026,
"Molecular Weight": 343.4960000000001,
"QED": 0.8509773667874865
} | C19H25N3OS | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1ccc(Br)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1 | {
"ESOL (logS)": -7.209211200000003,
"LogP": 4.580400000000004,
"Molecular Weight": 418.31600000000014,
"QED": 0.6249324663077789
} | C18H16BrN3O2S | ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', '[5*]N1CCCC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COC(=O)C(CNC(=O)c1c(F)cccc1F)Cc1ccc(O)cc1 | {
"ESOL (logS)": -7.5820876,
"LogP": 2.4321,
"Molecular Weight": 349.3330000000001,
"QED": 0.785685812699203
} | C18H17F2NO4 | ['[3*]OC', '[1*]C(=O)C(C[4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C(C[4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C[4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[1*]C(=O)C(C[4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1nc(CN2CCN(C(=O)c3cccc4c3OCCO4)CC2)no1 | {
"ESOL (logS)": -4.4306488,
"LogP": 1.10722,
"Molecular Weight": 344.3710000000002,
"QED": 0.8247762372239237
} | C17H20N4O4 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
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