smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1ccc2ccc(OCCCCCCCCn3ccnc3)cc2o1 | {
"ESOL (logS)": -11.798355600000002,
"LogP": 4.409100000000004,
"Molecular Weight": 340.42299999999994,
"QED": 0.405104711127547
} | C20H24N2O3 | ['[16*]c1ccc2ccc(=O)oc2c1', '[3*]O[3*]', '[4*]CCCCCCCC[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CCCCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*]CCCCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CC(=O)c1ccc(OC(=O)CCn2c(=O)sc3ccccc32)cc1 | {
"ESOL (logS)": -7.315224600000001,
"LogP": 3.261300000000002,
"Molecular Weight": 341.388,
"QED": 0.405813309221109
} | C18H15NO4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)sc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)sc2ccccc21', ['8', '9']]] |
COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -7.628141200000002,
"LogP": 1.9456,
"Molecular Weight": 427.4860000000003,
"QED": 0.5551475781409976
} | C20H21N5O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[11*]S[11*... |
OC[C@H]1O[C@@H](n2cnc3c(NC4Cc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -4.3299026000000005,
"LogP": 0.017100000000000004,
"Molecular Weight": 383.40800000000013,
"QED": 0.4967707158956519
} | C19H21N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CSc1sc(C(=O)N(C)C)cc1S(=O)(=O)C(C)C | {
"ESOL (logS)": -5.859221400000001,
"LogP": 2.3539000000000003,
"Molecular Weight": 307.46200000000005,
"QED": 0.8013490502243428
} | C11H17NO3S3 | ['[11*]SC', '[14*]c1cc(S(=O)(=O)C(C)C)c([14*])s1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(S(=O)(=O)C(C)C)c([14*])s1', ['6', '14']], ['[11*]SC', '[14*]c1cc(S(=O)(=O)C(C)C)c([14*])s1', ['11', '14']]] |
CCC(C)OC(=O)c1cc(OC)c(OC)cc1N | {
"ESOL (logS)": -6.1264666,
"LogP": 2.2413,
"Molecular Weight": 253.29799999999994,
"QED": 0.6433441171804706
} | C13H19NO4 | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(N)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(N)cc1[16*]', ['6', '16']]] |
O=C(NCCc1ccoc1)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.692674800000001,
"LogP": 3.662600000000002,
"Molecular Weight": 298.264,
"QED": 0.9046820654468394
} | C14H13F3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccoc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccoc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCOc1ccc(OC)cc1C[NH+]1CCC[C@H]1C1CCC1 | {
"ESOL (logS)": -7.9317802,
"LogP": 2.0252999999999997,
"Molecular Weight": 306.42600000000004,
"QED": 0.7823731770028077
} | C18H28NO3+ | ['[3*]OCOC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', '[15*]C1CCC1'] | [['[3*]OCOC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[5*][NH+]1CCC[C@H]1[13*]', '[15*]C1CCC1', ['13', '15']]] |
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N | {
"ESOL (logS)": -4.887621600000002,
"LogP": 3.658400000000002,
"Molecular Weight": 386.9080000000001,
"QED": 0.8113564385253659
} | C19H19ClN4OS | ['[16*]c1ccc2c(c1)C1(CC(C)(C)S2)N=C(N)N(C)C1=O', '[16*]c1cncc(Cl)c1'] | [['[16*]c1ccc2c(c1)C1(CC(C)(C)S2)N=C(N)N(C)C1=O', '[16*]c1cncc(Cl)c1', ['16', '16']]] |
CCc1nnc(NC(=O)COc2cccc(Br)c2)s1 | {
"ESOL (logS)": -7.080466600000001,
"LogP": 2.8805000000000014,
"Molecular Weight": 342.21799999999996,
"QED": 0.907543341031102
} | C12H12BrN3O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCN(CC)C(=O)CSc1nnc(C(C)C)n1C | {
"ESOL (logS)": -6.822862399999999,
"LogP": 1.8989999999999998,
"Molecular Weight": 270.402,
"QED": 0.7408590921355892
} | C12H22N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3c(F)cccc3Cl)CC2)c1 | {
"ESOL (logS)": -7.452133400000002,
"LogP": 3.9140000000000024,
"Molecular Weight": 405.8570000000001,
"QED": 0.8096190970327667
} | C20H21ClFN3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(F)cccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
COc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1 | {
"ESOL (logS)": -6.564844000000002,
"LogP": 3.4024800000000015,
"Molecular Weight": 325.36800000000005,
"QED": 0.9317862239757425
} | C18H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C#N)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C#N)o1', ['6', '14']]] |
CC(OC(=O)Cc1ccc(F)cc1)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.451797000000001,
"LogP": 2.8892000000000015,
"Molecular Weight": 327.355,
"QED": 0.8113799109574179
} | C19H18FNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCc1nc(C(=O)OCCCc2ccc(O)c(O)c2)c(Cl)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -15.332335000000004,
"LogP": 5.975300000000008,
"Molecular Weight": 587.08,
"QED": 0.09219415375212771
} | C31H31ClN6O4 | ['[8*]CCCC', '[9*]n1c([14*])nc([14*])c1Cl', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccc(O)c(O)c1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc([14*])c1Cl', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1Cl', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc([14*])c1Cl', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']], [... |
Cc1ccccc1CN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O | {
"ESOL (logS)": -7.268883800000002,
"LogP": 2.813460000000001,
"Molecular Weight": 379.42000000000013,
"QED": 0.6366198303859537
} | C20H21N5O3 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[10*]N1CC(=O)N([10*])C1=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1CC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[10*]N1CC(=O)N([10*])C1=O', '[9*]n1cc([16*])cn1', ['10', '16']]] |
Cc1cc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)on1 | {
"ESOL (logS)": -3.1213242,
"LogP": 1.7684199999999999,
"Molecular Weight": 315.3580000000001,
"QED": 0.7345949756735293
} | C14H13N5O2S | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N1CCc2c(sc3ncnc(N)c23)C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(sc3ncnc(N)c23)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
C=C(C)[C@H]1O[C@@H]1c1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12 | {
"ESOL (logS)": -7.365932800000001,
"LogP": 3.3652000000000024,
"Molecular Weight": 328.36400000000003,
"QED": 0.47823454439014906
} | C19H20O5 | ['[13*][C@H]1O[C@@H]1C(=C)C', '[16*]c1ccc2ccc(=O)oc2c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1OC1(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1OC1(C)C', ['8', '13']], ['[13*][C@H]1O[C@@H]1C(=C)C', '[16*]c1ccc2ccc(=O)oc2c1[16*]', ['13', '16']]] |
O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nc3ncccn3n2)C1=O | {
"ESOL (logS)": -6.0371688,
"LogP": 3.0913000000000004,
"Molecular Weight": 401.8790000000001,
"QED": 0.6271870426196231
} | C18H16ClN5O2S | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[10*]N1CCCC[C@H]([15*])C1=O', '[11*]S[11*]', '[14*]c1nc2ncccn2n1'] | [['[1*]C([6*])=O', '[10*]N1CCCC[C@H]([15*])C1=O', ['1', '10']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2ncccn2n1', ['11', '14']], ['[11*]S[11*]', '[10*]N1CCCC[C@H]([15*])C1=O', ['11', '15']]] |
Nc1ccc(Br)c2c(NCCO)nccc12 | {
"ESOL (logS)": -4.5970052,
"LogP": 1.9836999999999998,
"Molecular Weight": 282.141,
"QED": 0.752763588140816
} | C11H12BrN3O | ['[14*]c1nccc2c(N)ccc(Br)c12', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc2c(N)ccc(Br)c12', ['5', '14']]] |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)cc1 | {
"ESOL (logS)": -15.282704200000001,
"LogP": 4.712900000000003,
"Molecular Weight": 566.7060000000002,
"QED": 0.18985865996492085
} | C33H38N6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[4*]C[C@@H]([4*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)N'] | [['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(... |
Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)CO1 | {
"ESOL (logS)": -2.1441483999999997,
"LogP": -0.06410000000000021,
"Molecular Weight": 235.24699999999996,
"QED": 0.7558912146256932
} | C10H13N5O2 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1C[C@H]([15*])CO1', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1C[C@H]([15*])CO1', ['8', '15']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1C[C@H]([15*])CO1', ['9', '13']]] |
N#Cc1ccccc1OCC(O)c1ccccc1F | {
"ESOL (logS)": -5.901198200000001,
"LogP": 2.809780000000001,
"Molecular Weight": 257.264,
"QED": 0.9158552126306659
} | C15H12FNO2 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[4*]CC([8*])O', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC([8*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
CCCCC(=O)Nc1ccc(N(C)C(=O)OC)cc1 | {
"ESOL (logS)": -6.816092000000001,
"LogP": 3.017900000000002,
"Molecular Weight": 264.325,
"QED": 0.8889109058045015
} | C14H20N2O3 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N | {
"ESOL (logS)": -6.383541400000001,
"LogP": 3.0248800000000013,
"Molecular Weight": 355.7850000000001,
"QED": 0.7450908496056502
} | C17H14ClN5O2 | ['[3*]OC', '[14*]c1ncc(C#N)c([14*])n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cc2cc(Cl)ccc2[nH]c1=O'] | [['[3*]OC', '[14*]c1ncc(C#N)c([14*])n1', ['3', '14']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C#N)c([14*])n1', ['5', '14']], ['[4*][C@H]([8*])C', '[16*]c1cc2cc(Cl)ccc2[nH]c1=O', ['8', '16']]] |
CN(C)CCCCNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 | {
"ESOL (logS)": -8.690743000000001,
"LogP": 2.7009,
"Molecular Weight": 381.4800000000002,
"QED": 0.7231634269597317
} | C21H27N5O2 | ['[5*]N(C)C', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1',... |
O=S(=O)(NCC1(CO)CC1)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -5.5690384,
"LogP": 1.0155999999999998,
"Molecular Weight": 277.292,
"QED": 0.8440313010830398
} | C11H13F2NO3S | ['[12*]S(=O)(=O)c1cc(F)cc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']]] |
CCCn1nc(C#N)cc1-c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.372292600000001,
"LogP": 2.9930800000000017,
"Molecular Weight": 283.331,
"QED": 0.8684656952386961
} | C16H17N3O2 | ['[8*]CCC', '[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[8*]CCC', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc2c(c1)OCCCO2', ['14', '16']]] |
Cc1ccc(Cl)cc1NC(=O)CSc1ccc(N)cc1 | {
"ESOL (logS)": -6.8679662000000015,
"LogP": 3.9614200000000013,
"Molecular Weight": 306.81800000000004,
"QED": 0.6637783624904838
} | C15H15ClN2OS | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
CN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5ccccn45)n3)cc2)CC1 | {
"ESOL (logS)": -9.193754600000005,
"LogP": 5.092800000000005,
"Molecular Weight": 479.56300000000016,
"QED": 0.37884228902212047
} | C28H26FN7 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1nc2ccccn2c1[14*]', ['14', '14']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(C)CCNC(=O)CSc1nnc(C(F)(F)F)n1N | {
"ESOL (logS)": -6.4792776,
"LogP": 1.2651,
"Molecular Weight": 311.333,
"QED": 0.6101260674616483
} | C10H16F3N5OS | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
Cc1nc(Cc2ccccc2Br)n(C)n1 | {
"ESOL (logS)": -4.332477,
"LogP": 2.47682,
"Molecular Weight": 266.14199999999994,
"QED": 0.8355937257136468
} | C11H12BrN3 | ['[14*]c1nc(C)nn1C', '[8*]C[8*]', '[16*]c1ccccc1Br'] | [['[8*]C[8*]', '[14*]c1nc(C)nn1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
COc1cc(C2NC(S)=NC(C)=C2C(=O)OC(C)C)ccc1OC(C)C | {
"ESOL (logS)": -8.3906658,
"LogP": 3.6381000000000023,
"Molecular Weight": 378.49400000000014,
"QED": 0.5842474920463139
} | C19H26N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C1=C(C)N=C(S)NC1[13*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)N=C(S)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)N=C(S)NC1[13*]', '[16*]c1ccc([16*])c([16*])c1... |
Cc1sc2ncnc(SCC(=O)N3CCN(C)CC3)c2c1C | {
"ESOL (logS)": -5.119984400000001,
"LogP": 2.17424,
"Molecular Weight": 336.4860000000001,
"QED": 0.6350300126245373
} | C15H20N4OS2 | ['[14*]c1ncnc2sc(C)c(C)c12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)c(C)c12', ['11', '14']]] |
CONC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | {
"ESOL (logS)": -3.7450464000000006,
"LogP": 1.3550000000000002,
"Molecular Weight": 317.32200000000006,
"QED": 0.7207623641699235
} | C15H11NO5S | ['[6*]C(=O)NOC', '[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O'] | [['[6*]C(=O)NOC', '[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O', ['6', '16']]] |
C#CCOC(=O)CSc1ccc(OCC)cc1 | {
"ESOL (logS)": -7.0508717999999995,
"LogP": 2.3538000000000006,
"Molecular Weight": 250.319,
"QED": 0.4409040078619202
} | C13H14O3S | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCOc1ccc(-c2cc(C#N)c(=O)n(CC(C)C)n2)cc1 | {
"ESOL (logS)": -6.840728,
"LogP": 2.836680000000001,
"Molecular Weight": 297.35799999999995,
"QED": 0.8507028970521695
} | C17H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc(C#N)c1=O', '[8*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(C)C', '[9*]n1nc([14*])cc(C#N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#Cc1nc(C(=O)N[C@H](CCc2ccccc2)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 | {
"ESOL (logS)": -11.921826000000003,
"LogP": 4.810280000000003,
"Molecular Weight": 481.50800000000015,
"QED": 0.31240504982755096
} | C28H23N3O5 | ['[14*]c1nc(C#N)c2cc([16*])ccc2c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CC[8*])CC(=O)O', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@H](CC[8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['6', '14']], ['[4*][C@H](CC[8*])CC(=O)O', '[16*]c1ccccc1... |
C=CC[S+]([O-])SC | {
"ESOL (logS)": -3.5281271999999997,
"LogP": 1.1991,
"Molecular Weight": 136.24099999999999,
"QED": 0.33040339595596696
} | C4H8OS2 | ['C=CC[S+]([O-])SC'] | [] |
CC(=O)N(O)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)C1 | {
"ESOL (logS)": -2.9051340000000003,
"LogP": 0.7397999999999997,
"Molecular Weight": 276.30000000000007,
"QED": 0.6180026784332977
} | C12H16N6O2 | ['[15*][C@H]1CC[C@@H](N(O)C(C)=O)C1', '[9*]n1cnc2c(N)ncnc21'] | [['[9*]n1cnc2c(N)ncnc21', '[15*][C@H]1CC[C@@H](N(O)C(C)=O)C1', ['9', '15']]] |
N#Cc1nnc2ccccc2c1NCCN1CCOCC1 | {
"ESOL (logS)": -4.8793924,
"LogP": 1.24558,
"Molecular Weight": 283.335,
"QED": 0.909887087617718
} | C15H17N5O | ['[16*]c1c(C#N)nnc2ccccc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C#N)nnc2ccccc12', ['5', '16']]] |
CCc1cc(O)nc(C2CCCN(Cc3ccncc3)C2)n1 | {
"ESOL (logS)": -5.841114,
"LogP": 2.5192000000000005,
"Molecular Weight": 298.39,
"QED": 0.9394719287387482
} | C17H22N4O | ['[8*]CC', '[14*]c1cc(O)nc([14*])n1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]CC', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1cc(O)nc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCOC(=O)c1c(C)nn(-c2nc3ccc(OC)cc3s2)c1C | {
"ESOL (logS)": -6.4616696000000005,
"LogP": 3.2841400000000016,
"Molecular Weight": 331.39700000000005,
"QED": 0.6864192582127163
} | C16H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[9*]n1nc(C)c([16*])c1C', '[14*]c1nc2ccc([16*])cc2s1', ['9', '14']]] |
CN(C)c1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1 | {
"ESOL (logS)": -5.5383548000000005,
"LogP": 3.153900000000002,
"Molecular Weight": 304.419,
"QED": 0.9460708304646275
} | C15H20N4OS | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(=O)O[C@H]1C[C@@H]2[C@H](Cc3occc3[C@@H]2C)[C@@]2(C)CCCC(C)(C)[C@H]12 | {
"ESOL (logS)": -5.881817000000004,
"LogP": 5.339600000000006,
"Molecular Weight": 344.4950000000002,
"QED": 0.645587706122726
} | C22H32O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12', ['3', '15']]] |
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.6658954,
"LogP": 1.8601999999999996,
"Molecular Weight": 347.7370000000001,
"QED": 0.7806792849082411
} | C15H11ClFN5O2 | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
Cc1cccc(-c2cc(-c3cc4ccccc4oc3=O)nc(Cc3ccc(F)cc3)n2)c1 | {
"ESOL (logS)": -8.907097400000005,
"LogP": 5.955320000000006,
"Molecular Weight": 422.4590000000002,
"QED": 0.33566995171502445
} | C27H19FN2O2 | ['[16*]c1cccc(C)c1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1cc2ccccc2oc1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccccc1 | {
"ESOL (logS)": -7.065311200000002,
"LogP": 3.949640000000003,
"Molecular Weight": 350.49000000000007,
"QED": 0.714800465522048
} | C15H14N2O2S3 | ['[16*]c1c(C)nn(S(=O)(=O)c2cccs2)c1C', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[11*]S[11*]', '[16*]c1c(C)nn(S(=O)(=O)c2cccs2)c1C', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCCCCCCCCCOc1ccc(CC(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1 | {
"ESOL (logS)": -16.954946200000006,
"LogP": 6.821400000000008,
"Molecular Weight": 449.5910000000002,
"QED": 0.21648040771655813
} | C28H35NO4 | ['[4*]CCCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1c([16*])c2ccccc2n1C', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1cc(OC)ccc1NC(=O)Cc1c(C)nc(C)[nH]c1=O | {
"ESOL (logS)": -6.011979200000001,
"LogP": 1.3631399999999998,
"Molecular Weight": 345.3550000000001,
"QED": 0.7918950080390958
} | C17H19N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '1... |
C/C(=N\Nc1ncnc2ccccc12)c1ccccn1 | {
"ESOL (logS)": -5.0988518,
"LogP": 2.860900000000001,
"Molecular Weight": 263.30400000000003,
"QED": 0.5826940505974777
} | C15H13N5 | ['C/C(=N\\Nc1ncnc2ccccc12)c1ccccn1'] | [] |
Oc1cc2c(cc1SCCc1ccccc1)OCC2 | {
"ESOL (logS)": -6.5316848000000025,
"LogP": 3.661900000000003,
"Molecular Weight": 272.369,
"QED": 0.861277419054769
} | C16H16O2S | ['[16*]c1cc2c(cc1O)CCO2', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1cc2c(cc1O)CCO2', ['11', '16']]] |
Cc1cc(C)c(C)c(OCCC(=O)N2CCCN(C(N)=O)CC2)c1 | {
"ESOL (logS)": -5.8593472,
"LogP": 1.9937600000000002,
"Molecular Weight": 333.4320000000001,
"QED": 0.9153832364808955
} | C18H27N3O3 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCN([5*])CC1', '[1*]C(N)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']]] |
O=C(NCC1CCOC1)c1ccccc1Br | {
"ESOL (logS)": -5.0194506,
"LogP": 2.2154,
"Molecular Weight": 284.153,
"QED": 0.9238708805362074
} | C12H14BrNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
[O-][S+](c1ccccc1)C1OC1c1ccccc1 | {
"ESOL (logS)": -5.264587000000001,
"LogP": 2.891800000000001,
"Molecular Weight": 244.315,
"QED": 0.6144678238809713
} | C14H12O2S | ['[13*]C1OC1[S+]([O-])c1ccccc1', '[16*]c1ccccc1'] | [['[13*]C1OC1[S+]([O-])c1ccccc1', '[16*]c1ccccc1', ['13', '16']]] |
CCOc1cc(/C=C/C(C)=O)ccc1OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -13.532039000000001,
"LogP": 8.934500000000005,
"Molecular Weight": 658.9200000000002,
"QED": 0.1865263817226931
} | C42H58O6 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]... |
CC[C@@H](C)NC(=O)CNc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -6.885575199999999,
"LogP": 2.2157999999999998,
"Molecular Weight": 248.326,
"QED": 0.7588406173592862
} | C14H20N2O2 | ['[4*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1coc2c1c(C)cc1oc(=O)c(Cc3ccccc3)c(C)c12 | {
"ESOL (logS)": -6.280720200000003,
"LogP": 5.055260000000004,
"Molecular Weight": 318.372,
"QED": 0.4854271728985469
} | C21H18O3 | ['[16*]c1c(C)c2c(cc(C)c3c(C)coc32)oc1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1c(C)c2c(cc(C)c3c(C)coc32)oc1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -5.5053258,
"LogP": 2.207,
"Molecular Weight": 265.30899999999997,
"QED": 0.8747575639726836
} | C14H19NO4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CCCCC[C@H]1CC[C@H](C(=O)Nc2c(C(=O)NCC)noc2-c2cc(C(C)C)c(O)cc2O)CC1 | {
"ESOL (logS)": -13.340068000000006,
"LogP": 5.951100000000007,
"Molecular Weight": 485.6250000000003,
"QED": 0.30819773813467416
} | C27H39N3O5 | ['[8*]CCCCC', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1noc([14*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC', '[16*]c1cc([16*])c(O)cc1O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]CCCCC', ... |
Cc1cc(C)cc(NC(=O)CC(C)C)c1 | {
"ESOL (logS)": -5.2723314000000014,
"LogP": 3.2880400000000023,
"Molecular Weight": 205.301,
"QED": 0.8056766141730386
} | C13H19NO | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CCOc1cc(/C=C2\CN(C)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O.Cl | {
"ESOL (logS)": -9.224901600000004,
"LogP": 4.298500000000006,
"Molecular Weight": 445.94300000000015,
"QED": 0.6452595093715272
} | C24H28ClNO5 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]O[3*]', '[4*]CC', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1CN(C)CC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccc(O)c([16*])c1', ['7'... |
Cc1n[nH]c2c(C)c3[nH]nc(C)c3cc12 | {
"ESOL (logS)": -2.3071288,
"LogP": 2.3644600000000002,
"Molecular Weight": 200.24499999999998,
"QED": 0.5849262192102362
} | C11H12N4 | ['Cc1n[nH]c2c(C)c3[nH]nc(C)c3cc12'] | [] |
CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 | {
"ESOL (logS)": -5.7206472,
"LogP": 3.5165000000000015,
"Molecular Weight": 286.331,
"QED": 0.9064865927158653
} | C16H18N2O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2 | {
"ESOL (logS)": -5.433074000000001,
"LogP": 3.3749800000000016,
"Molecular Weight": 352.3930000000001,
"QED": 0.8324111263486929
} | C23H16N2O2 | ['CN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2'] | [] |
CCN1C(=O)c2ccccc2NC1c1cccc(O)c1 | {
"ESOL (logS)": -4.530077200000001,
"LogP": 2.978600000000001,
"Molecular Weight": 268.316,
"QED": 0.8800361642623672
} | C16H16N2O2 | ['[8*]CC', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(O)c1'] | [['[8*]CC', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(O)c1', ['13', '16']]] |
CC(C)(C)CCNS(=O)(=O)c1cccc2cnccc12 | {
"ESOL (logS)": -6.2069638000000005,
"LogP": 2.949300000000001,
"Molecular Weight": 292.40400000000005,
"QED": 0.9422038393327509
} | C15H20N2O2S | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCC(=O)CC1=O | {
"ESOL (logS)": -7.852758800000004,
"LogP": 5.302800000000004,
"Molecular Weight": 459.3540000000003,
"QED": 0.4257448445525556
} | C22H16Cl2N2O3S | ['[14*]c1sc(N)c([16*])c1[16*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[10*]N1CCC(=O)CC1=O'] | [['[1*]C([6*])=O', '[10*]N1CCC(=O)CC1=O', ['1', '10']], ['[1*]C([6*])=O', '[14*]c1sc(N)c([16*])c1[16*]', ['6', '16']], ['[14*]c1sc(N)c([16*])c1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1sc(N)c([16*])c1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C | {
"ESOL (logS)": -6.993304,
"LogP": 2.50282,
"Molecular Weight": 387.8270000000001,
"QED": 0.4152885011753301
} | C18H18ClN5O3 | ['[1*]C(=O)C/C(C)=N/NC(=O)C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C'] | [['[1*]C(=O)C/C(C)=N/NC(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C/C(C)=N/NC(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']]] |
Cn1ccnc1CN1CCCC(CO)(CCc2ccccc2)C1 | {
"ESOL (logS)": -7.548621,
"LogP": 2.6274000000000006,
"Molecular Weight": 313.445,
"QED": 0.8911656693521994
} | C19H27N3O | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCc1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -5.5889752,
"LogP": 2.2671400000000004,
"Molecular Weight": 283.33500000000004,
"QED": 0.7342869395281326
} | C15H17N5O | ['[16*]c1c(C)nn(C)c1C', '[8*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Nc1nccnc1C(=O)NCC(=O)Nc1nccs1 | {
"ESOL (logS)": -3.7922353999999996,
"LogP": -0.11620000000000047,
"Molecular Weight": 278.29699999999997,
"QED": 0.7163552511358273
} | C10H10N6O2S | ['[14*]c1nccnc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']]] |
CCc1nc(C2CCCN(C(=O)c3nccn4ccnc34)C2)no1 | {
"ESOL (logS)": -4.688967,
"LogP": 1.6945,
"Molecular Weight": 326.36000000000007,
"QED": 0.7274831493869695
} | C16H18N6O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1nccn2ccnc12'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccn2ccnc12', ['6', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccn2c(=NC(=O)COc3c(C)nn(C)c3C)[nH]nc2c1 | {
"ESOL (logS)": -4.0682636,
"LogP": 0.8274599999999994,
"Molecular Weight": 314.349,
"QED": 0.77507959016585
} | C15H18N6O2 | ['[4*]CC(=O)N=c1[nH]nc2cc(C)ccn12', '[3*]O[3*]', '[16*]c1c(C)nn(C)c1C'] | [['[3*]O[3*]', '[4*]CC(=O)N=c1[nH]nc2cc(C)ccn12', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)nn(C)c1C', ['3', '16']]] |
CCc1onc(C)c1NC(=O)N1CC[C@@H](C)C1 | {
"ESOL (logS)": -4.0513242,
"LogP": 2.4191200000000004,
"Molecular Weight": 237.30299999999994,
"QED": 0.8589368165013388
} | C12H19N3O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H](C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H](C)C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
COC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C | {
"ESOL (logS)": -5.676646800000002,
"LogP": 3.275520000000002,
"Molecular Weight": 314.3660000000001,
"QED": 0.8817773608637447
} | C16H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
O=C(/N=c1\[nH]c2ccccc2n1CCOc1cccc(Cl)c1)c1ccco1 | {
"ESOL (logS)": -8.1198948,
"LogP": 4.0359000000000025,
"Molecular Weight": 381.819,
"QED": 0.5667700939689011
} | C20H16ClN3O3 | ['[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[14*]c1ccco1', ['6', '14']], ['[4*]CC[8*]', '[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', ['8', '9']]] |
CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -14.511476600000012,
"LogP": -1.3190999999999815,
"Molecular Weight": 1093.3080000000002,
"QED": 0.06680686876058221
} | C54H92O22 | ['[7*]=CC(C)C', '[4*][C@@]([8*])(C)CC=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[15*][C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H]([15*])C(C)(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])... | [['[3*]O[3*]', '[4*][C@@]([8*])(C)CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[... |
CCOc1cc2c(cc1CNC(=O)Nc1nncs1)OC(C)C2 | {
"ESOL (logS)": -6.711883200000001,
"LogP": 2.5819,
"Molecular Weight": 334.40100000000007,
"QED": 0.877650476746995
} | C15H18N4O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[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*]c1cc2c(cc1[16*])OC(C)C2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', ['8'... |
Fc1ccccc1-c1nc(Cn2ccnc2)cs1 | {
"ESOL (logS)": -5.415935800000001,
"LogP": 3.1940000000000017,
"Molecular Weight": 259.309,
"QED": 0.7228666531943595
} | C13H10FN3S | ['[16*]c1ccccc1F', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
NC(c1ccc(F)cc1)c1c(F)ccc(F)c1F | {
"ESOL (logS)": -4.843719800000001,
"LogP": 3.291100000000001,
"Molecular Weight": 255.21399999999994,
"QED": 0.6463739148659701
} | C13H9F4N | ['[8*]C([8*])N', '[16*]c1ccc(F)cc1', '[16*]c1c(F)ccc(F)c1F'] | [['[8*]C([8*])N', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C([8*])N', '[16*]c1c(F)ccc(F)c1F', ['8', '16']]] |
CC(C)Oc1ncccc1NC(=O)c1cc(Br)cn1C | {
"ESOL (logS)": -6.596794000000001,
"LogP": 3.222100000000001,
"Molecular Weight": 338.20500000000004,
"QED": 0.9312730237315298
} | C14H16BrN3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)cn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']]] |
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1 | {
"ESOL (logS)": -7.256644600000001,
"LogP": 2.750800000000001,
"Molecular Weight": 383.8130000000001,
"QED": 0.6301431153807973
} | C15H14ClN3O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
COc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1OCC1CN(C)CCO1 | {
"ESOL (logS)": -9.309161800000002,
"LogP": 4.162320000000003,
"Molecular Weight": 473.3710000000003,
"QED": 0.5767590471477038
} | C22H25BrN4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(Br)c1C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CN(C)CCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1C', ['5', '16']], ['[4*]C[8*]', '[13*]C1CN(C)CCO1', ['8... |
Cc1ccc(C)c(OCCC(=O)NC2CCCc3occc32)c1 | {
"ESOL (logS)": -7.650319600000001,
"LogP": 3.8591400000000027,
"Molecular Weight": 313.397,
"QED": 0.9116696197085492
} | C19H23NO3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]NC1CCCc2occc21'] | [['[1*]C(=O)CC[4*]', '[5*]NC1CCCc2occc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']]] |
O=C(OCCCCc1ccccc1)n1cccn1 | {
"ESOL (logS)": -6.611763800000001,
"LogP": 2.8907000000000016,
"Molecular Weight": 244.29400000000004,
"QED": 0.7595004056140433
} | C14H16N2O2 | ['[1*]C(=O)n1cccn1', '[3*]O[3*]', '[4*]CCCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)n1cccn1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[4*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNC(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O | {
"ESOL (logS)": -5.639553000000001,
"LogP": 0.7059999999999993,
"Molecular Weight": 341.41500000000013,
"QED": 0.8671454529788996
} | C18H23N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1nc([14*])ccc1=O', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
CCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1 | {
"ESOL (logS)": -20.906838200000003,
"LogP": 8.056900000000008,
"Molecular Weight": 494.67600000000016,
"QED": 0.18262374228510933
} | C30H42N2O4 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccccc1CC(=O)N1CCN(Cc2ccccc2)C(C#N)C1 | {
"ESOL (logS)": -6.4169800000000015,
"LogP": 2.7741000000000016,
"Molecular Weight": 333.43500000000006,
"QED": 0.8642670817226268
} | C21H23N3O | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])C(C#N)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])C(C#N)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C#N)C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(-n2ccnc2C2COCCN2)cc1 | {
"ESOL (logS)": -3.3856909999999996,
"LogP": 1.4048799999999997,
"Molecular Weight": 254.29299999999995,
"QED": 0.8796711377340642
} | C14H14N4O | ['[16*]c1ccc(C#N)cc1', '[9*]n1ccnc1[14*]', '[13*]C1COCCN1'] | [['[9*]n1ccnc1[14*]', '[16*]c1ccc(C#N)cc1', ['9', '16']], ['[13*]C1COCCN1', '[9*]n1ccnc1[14*]', ['13', '14']]] |
O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl | {
"ESOL (logS)": -8.728914800000002,
"LogP": 4.683300000000003,
"Molecular Weight": 424.9090000000001,
"QED": 0.5179974555675484
} | C22H17ClN2O3S | ['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]NC(=S)N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCc1cc(NC(=O)N[C@H](C)c2cccc(N3CCCC3)c2)n(C)n1 | {
"ESOL (logS)": -8.516978200000004,
"LogP": 3.8555000000000037,
"Molecular Weight": 355.48600000000016,
"QED": 0.8270899301205992
} | C20H29N5O | ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*][C@@H]([8*])C', '... |
CCOCc1nccn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1 | {
"ESOL (logS)": -9.368509200000002,
"LogP": 3.7214000000000027,
"Molecular Weight": 376.45600000000013,
"QED": 0.589916319995659
} | C23H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[13*]C1CC([15*])([15*])C(=O)O1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CC([15*])([15*])C(=O)O1', ['8', '13']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[13*]C1CC([15*])([15*])C(=O)O1', '[16*]c1ccccc1', ['15', '16']], ['[13*]C1CC([15*])... |
CCNC(=O)CCS(=O)(=O)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -7.102273599999999,
"LogP": 2.1098999999999997,
"Molecular Weight": 283.393,
"QED": 0.8693996461510685
} | C14H21NO3S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N | {
"ESOL (logS)": -37.75323270000001,
"LogP": -3.777649999999988,
"Molecular Weight": 1540.8310000000013,
"QED": 0.0064451585426493554
} | C68H105N27O13S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]... |
CCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 | {
"ESOL (logS)": -5.3511236,
"LogP": 0.8195399999999999,
"Molecular Weight": 283.35699999999997,
"QED": 0.8205295261931994
} | C11H17N5O2S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1nc2nc(C)cc(C)n2n1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1nc2nc(C)cc(C)n2n1', ['5', '12']]] |
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC | {
"ESOL (logS)": -10.806766000000003,
"LogP": 3.972220000000002,
"Molecular Weight": 495.5270000000003,
"QED": 0.34547711565560285
} | C22H24F3N5O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])nc([14*])n1', '[8*]C(F)(F)F', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cn(C)nc1C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['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*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[4*]... |
O=C1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccccn2)N1 | {
"ESOL (logS)": -5.9499564000000005,
"LogP": 1.2287000000000003,
"Molecular Weight": 338.367,
"QED": 0.7631823906833142
} | C18H18N4O3 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[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*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8'... |
CCc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | {
"ESOL (logS)": -6.450245200000001,
"LogP": 2.8234000000000012,
"Molecular Weight": 344.43600000000004,
"QED": 0.9273271187152017
} | C18H20N2O3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCC1CCC(c2ccnc3ncnn23)CC1)C1CC1 | {
"ESOL (logS)": -5.4724526000000004,
"LogP": 1.9243,
"Molecular Weight": 299.37800000000016,
"QED": 0.9359656496162726
} | C16H21N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[14*]c1ccnc2ncnn12', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[14*]c1ccnc2ncnn12', '[15*]C1CCC([15*])CC1', ['14', '15']]] |
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