smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)c1nn(CC(=O)N2CCc3ccccc32)cc1-c1ccccc1 | {
"ESOL (logS)": -6.703292800000001,
"LogP": 3.205400000000001,
"Molecular Weight": 346.434,
"QED": 0.7283847599333699
} | C21H22N4O | ['[5*]N(C)C', '[9*]n1cc([16*])c([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[5*]N(C)C', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['16', '16']]] |
CC(NCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1.O=C(O)C(=O)O | {
"ESOL (logS)": -7.740322400000001,
"LogP": 3.438300000000001,
"Molecular Weight": 413.2570000000001,
"QED": 0.558518741535083
} | C18H18Cl2N2O5 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OCC(=O)Nc2nc(-c3cc(C)ccc3OC)cs2)cc1 | {
"ESOL (logS)": -9.558162000000003,
"LogP": 4.153220000000003,
"Molecular Weight": 384.4570000000001,
"QED": 0.6625500274202261
} | C20H20N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[1... |
CCOC(=O)Cc1csc2nc(-c3ccccc3)cn12 | {
"ESOL (logS)": -6.241499200000001,
"LogP": 3.168400000000001,
"Molecular Weight": 286.356,
"QED": 0.6918973416243163
} | C15H14N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1cn2c([14*])csc2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1cn2c([14*])csc2n1', ['8', '14']], ['[14*]c1cn2c([14*])csc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1noc(C)c1CCC(=O)NCCC1CCCCC1 | {
"ESOL (logS)": -7.8277584000000004,
"LogP": 3.310640000000002,
"Molecular Weight": 278.396,
"QED": 0.8682052157839426
} | C16H26N2O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCCS(=O)(=O)Nc1ccc2oc(C)c(C(C)=O)c2c1 | {
"ESOL (logS)": -8.064140000000002,
"LogP": 3.4856200000000017,
"Molecular Weight": 309.38700000000006,
"QED": 0.8286975252737856
} | C15H19NO4S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc2oc(C)c([16*])c2c1', '[6*]C(C)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)c([16*])c2c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc2oc(C)c([16*])c2c1', ['6', '16']]] |
c1ccc(OCCCn2ccnc2-c2cn(C3CCNCC3)nn2)cc1 | {
"ESOL (logS)": -8.2743164,
"LogP": 2.5352000000000006,
"Molecular Weight": 352.44200000000006,
"QED": 0.6618776614658035
} | C19H24N6O | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1ccnc1[14*]', '[9*]n1cc([14*])nn1', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1cc([14*])nn1', '[15*]C1CCNCC1', ['9', '15']], ['[9*]n1ccnc1[14*]', '[9*]n1cc([14*])nn1', ['14', '14']]] |
CCS(=O)(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 | {
"ESOL (logS)": -3.9830734,
"LogP": 0.3639000000000001,
"Molecular Weight": 326.422,
"QED": 0.8038126834552523
} | C14H22N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCc2c(c([14*])nn2C)C1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCc2c(c([14*])nn2C)C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2C)C1', ['6', '14']]] |
O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1 | {
"ESOL (logS)": -6.6968636,
"LogP": 3.5862000000000016,
"Molecular Weight": 317.348,
"QED": 0.7722877585062999
} | C19H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[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', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCCc1cc(C(=O)NCC2CCc3ccccc3O2)[nH]n1 | {
"ESOL (logS)": -6.6321728,
"LogP": 2.4858000000000002,
"Molecular Weight": 299.37399999999997,
"QED": 0.8910667583178894
} | C17H21N3O2 | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCc2ccccc2O1', ['8', '13']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
COc1ccc(C)cc1NC(=O)N1CCN(c2cc(-c3noc(C)n3)ccc2C)CC1 | {
"ESOL (logS)": -7.486779000000003,
"LogP": 4.024560000000004,
"Molecular Weight": 421.5010000000002,
"QED": 0.6849271278718413
} | C23H27N5O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)c([16*])c1', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1noc(C)n1', '[16*]c1ccc(C)c([16*])c1', ['14', '... |
Cc1nc(N2CCCC2)nc2c1CN(C(=O)c1ccco1)CC2 | {
"ESOL (logS)": -4.298046200000001,
"LogP": 2.1767200000000004,
"Molecular Weight": 312.3730000000001,
"QED": 0.8502867066218919
} | C17H20N4O2 | ['[5*]N1CCc2nc([14*])nc(C)c2C1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['1', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -5.4300358,
"LogP": 1.9416999999999998,
"Molecular Weight": 322.704,
"QED": 0.7422210009775878
} | C14H11ClN2O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']]] |
CCC(NC(=O)COc1ccc(F)cc1)c1ccc(C)cc1 | {
"ESOL (logS)": -8.332102800000001,
"LogP": 3.780420000000002,
"Molecular Weight": 301.36100000000005,
"QED": 0.8814989973688285
} | C18H20FNO2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(c1cnc2n1CCCC2)N1CCCC1c1ccccc1 | {
"ESOL (logS)": -4.967314200000001,
"LogP": 3.1967000000000017,
"Molecular Weight": 295.38599999999997,
"QED": 0.8530743481152406
} | C18H21N3O | ['[1*]C([6*])=O', '[14*]c1cnc2n1CCCC2', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2n1CCCC2', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cn1ccnc1C(=O)NC[C@@H]1OC[C@H]2CN(CC3CC3)CC[C@H]21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.6571096,
"LogP": 1.5300999999999993,
"Molecular Weight": 432.44300000000015,
"QED": 0.7327432102305353
} | C19H27F3N4O4 | ['[14*]c1nccn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CC[C@@H]2[C@@H](CO[C@H]2[13*])C1', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@H]2[C@@H](CO[C@H]2[13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[4*]C[8*]', '[5*]N1CC[C@@H]2[C@@H](CO[C@H]2[13*])C1', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1sc(-c2ccco2)nc1C(=O)OCC1CC(=O)N(C2CC2)C1 | {
"ESOL (logS)": -7.105638200000001,
"LogP": 2.879220000000001,
"Molecular Weight": 346.40800000000013,
"QED": 0.7785302820664464
} | C17H18N2O4S | ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', ['6', '14']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', ['14', '14']]] |
Cc1csc(SCC(O)COCc2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -9.0472924,
"LogP": 3.774720000000003,
"Molecular Weight": 329.87399999999997,
"QED": 0.7850350529158407
} | C14H16ClNO2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
CCOC(C)C(=O)N1CCN(C(=O)c2ccc(C)o2)CC1 | {
"ESOL (logS)": -5.1783508000000005,
"LogP": 1.29742,
"Molecular Weight": 294.35100000000006,
"QED": 0.8393997786686878
} | C15H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']]] |
Cc1cc2ccccc2nc1SCCN(C)C | {
"ESOL (logS)": -6.143609400000001,
"LogP": 3.1969200000000013,
"Molecular Weight": 246.37899999999993,
"QED": 0.7707426707867102
} | C14H18N2S | ['[14*]c1nc2ccccc2cc1C', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2cc1C', ['11', '14']]] |
Cc1nn2ccccc2c1C(=O)N1CCCC1C(=O)Nc1cccnc1 | {
"ESOL (logS)": -5.2672854,
"LogP": 2.28102,
"Molecular Weight": 349.39399999999995,
"QED": 0.7866588948098507
} | C19H19N5O2 | ['[16*]c1c(C)nn2ccccc12', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2ccccc12', ['6', '16']]] |
CCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1 | {
"ESOL (logS)": -6.718032200000001,
"LogP": 3.019700000000001,
"Molecular Weight": 248.326,
"QED": 0.8411053537987488
} | C14H20N2O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CN=C=S)cc2)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.7429502,
"LogP": 1.0665,
"Molecular Weight": 353.396,
"QED": 0.46406385386048066
} | C16H19NO6S | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@H]1O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CN=C=S'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CN=C=S', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C(C(CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -9.221664200000003,
"LogP": 3.4551000000000025,
"Molecular Weight": 390.47600000000017,
"QED": 0.28654998047551933
} | C22H30O6 | ['[4*]C(CC=[7*])C(=C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1[15*]', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC=[7*])C(=C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(CC=[7*])C(=C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1[15*]', ['3', '15']], ['[4*]C(CC=[7*])C(=C)[C@@H]1C[C@@H]2O[C@]2(C)C(=... |
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cccc(C(F)(F)F)c2)cc(OC)c1OC | {
"ESOL (logS)": -12.314436000000004,
"LogP": 7.007800000000006,
"Molecular Weight": 528.3100000000002,
"QED": 0.1876407385837244
} | C24H18Cl2F3NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc(/N=C\\c2cc(Cl)cc(Cl)c2[16*])c1', '[8*]C(F)(F)F', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(/N=C\\c2cc(Cl)cc(Cl)c2[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*]... |
CC(C)C[C@H](NC(=O)c1cc(Cn2ccnc2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | {
"ESOL (logS)": -16.3382778,
"LogP": 2.6803000000000017,
"Molecular Weight": 606.7240000000002,
"QED": 0.20986489237932346
} | C32H42N6O6 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C([6*])=O', '[13*][C@@]1(C)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC(C)C)C([6*])=O', '[5*]N[5*]', ... |
O=C(Cc1ccsc1)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -9.849915400000004,
"LogP": 5.373600000000004,
"Molecular Weight": 394.9270000000001,
"QED": 0.45311236410058076
} | C22H19ClN2OS | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]CC([8*])[8*]', '[16*]c1ccccc1Cl', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[4*]CC([8*])[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C | {
"ESOL (logS)": -3.1969372000000003,
"LogP": 0.8784000000000001,
"Molecular Weight": 277.346,
"QED": 0.7587892020345365
} | C10H19N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)N1N=C(OS(C)(=O)=O)CC1(C)C'] | [['[1*]C(=O)N1N=C(OS(C)(=O)=O)CC1(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(F)cc1NC(=O)CCCc1nc(C2CC2)no1 | {
"ESOL (logS)": -8.5292262,
"LogP": 3.0561000000000016,
"Molecular Weight": 319.33600000000007,
"QED": 0.8484448122695737
} | C16H18FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(C(CC(=O)N(C)C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.247302200000002,
"LogP": 3.3054000000000023,
"Molecular Weight": 283.371,
"QED": 0.8422928531436958
} | C18H21NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC([8*])[8*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 | {
"ESOL (logS)": -8.594972800000004,
"LogP": 3.6921000000000026,
"Molecular Weight": 493.37900000000025,
"QED": 0.6354044665880549
} | C21H21BrN2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1ccc(OC)c(NC(=O)CC23CCCN2CCC3)c1 | {
"ESOL (logS)": -6.773522000000002,
"LogP": 2.660800000000001,
"Molecular Weight": 304.39000000000004,
"QED": 0.9084121038533544
} | C17H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C12CCCN1CCC2'] | [['[1*]C(=O)C[8*]', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C12CCCN1CCC2', ['8', '13']]] |
CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1 | {
"ESOL (logS)": -8.923500400000005,
"LogP": 0.9555000000000025,
"Molecular Weight": 487.6670000000005,
"QED": 0.5117810503802697
} | C22H41N5O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(S(=O)(=O)N2CCCC([15*])C2)CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(S(=O)(=O)N2CCCC([15*])C2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCN(S(... |
CC(NC(=O)CC1CCCCC1)C(=O)NC1C2CCC(C2)C1C(N)=O | {
"ESOL (logS)": -6.981696,
"LogP": 1.4777000000000007,
"Molecular Weight": 349.47500000000014,
"QED": 0.6767125877437642
} | C19H31N3O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', ['5', '15']], ['[6*]C(N)=O', '[15*]C1C2CCC(C2)C1[15*]', ['6', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(O)c1n[nH]c2cc(Cl)c(-c3ccc4c(c3)CCC4)cc12 | {
"ESOL (logS)": -5.559313200000002,
"LogP": 4.070200000000002,
"Molecular Weight": 312.75600000000014,
"QED": 0.7492959085954435
} | C17H13ClN2O2 | ['[6*]C(=O)O', '[14*]c1n[nH]c2cc(Cl)c([16*])cc12', '[16*]c1ccc2c(c1)CCC2'] | [['[6*]C(=O)O', '[14*]c1n[nH]c2cc(Cl)c([16*])cc12', ['6', '14']], ['[14*]c1n[nH]c2cc(Cl)c([16*])cc12', '[16*]c1ccc2c(c1)CCC2', ['16', '16']]] |
O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 | {
"ESOL (logS)": -9.406719200000003,
"LogP": 4.209900000000004,
"Molecular Weight": 462.9810000000002,
"QED": 0.5570784064622419
} | C26H27ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCn2c1nc1cc(Cl)ccc1c2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1CCn2c1nc1cc(Cl)ccc1c2=O', ['7', '7']]] |
O=c1[nH]cnc2cc(-c3ccccc3Cl)sc12 | {
"ESOL (logS)": -4.027020200000001,
"LogP": 3.3050000000000015,
"Molecular Weight": 262.721,
"QED": 0.7313168476741597
} | C12H7ClN2OS | ['[14*]c1cc2nc[nH]c(=O)c2s1', '[16*]c1ccccc1Cl'] | [['[14*]c1cc2nc[nH]c(=O)c2s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
C[C@H](Cc1ccccc1F)NC(=O)CCc1nc(-c2ncccn2)no1 | {
"ESOL (logS)": -8.2391036,
"LogP": 2.3457,
"Molecular Weight": 355.373,
"QED": 0.699091882104808
} | C18H18FN5O2 | ['[4*][C@H](C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ncccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*][C@H](C)C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
Cc1csc(N2CCN(C(C)C(=O)Nc3ncccn3)CC2C)n1 | {
"ESOL (logS)": -5.5409606,
"LogP": 1.77922,
"Molecular Weight": 346.4600000000001,
"QED": 0.9095598625296961
} | C16H22N6OS | ['[14*]c1nc(C)cs1', '[5*]N1CCN([5*])C(C)C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[5*]N1CCN([5*])C(C)C1', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']]] |
CNC(=O)c1cccc(Nc2cnnc3ccc(Cl)cc23)c1 | {
"ESOL (logS)": -5.736544,
"LogP": 3.386400000000001,
"Molecular Weight": 312.76000000000005,
"QED": 0.7777117085000139
} | C16H13ClN4O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1cnnc2ccc(Cl)cc12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnnc2ccc(Cl)cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(NC(=O)CNc2cc(C(F)(F)F)ccc2F)no1 | {
"ESOL (logS)": -6.381558000000001,
"LogP": 3.1915200000000006,
"Molecular Weight": 317.242,
"QED": 0.8499749267899862
} | C13H11F4N3O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -13.028073400000004,
"LogP": 5.7038000000000055,
"Molecular Weight": 709.7869999999999,
"QED": 0.23098600373387376
} | C38H45F2N3O8 | ['[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F... |
CCS(=O)(=O)CC(=O)Nc1c(C)cnn1Cc1cc(F)ccc1F | {
"ESOL (logS)": -7.291237,
"LogP": 1.8912199999999997,
"Molecular Weight": 357.38200000000006,
"QED": 0.856041682192795
} | C15H17F2N3O3S | ['[1*]C(=O)CS(=O)(=O)CC', '[5*]N[5*]', '[9*]n1ncc(C)c1[14*]', '[8*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CS(=O)(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc(C)c1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1ncc(C)c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
Cc1cc2c(C(=O)NC(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2 | {
"ESOL (logS)": -9.103083200000002,
"LogP": 4.124920000000002,
"Molecular Weight": 454.57800000000026,
"QED": 0.4081224545069581
} | C27H30N6O | ['[9*]n1c(C)cc2c([16*])cccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C', '[14*]c1nc([14*])c2c(n1)CCNC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCNC2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c(C)cc2c([16*])cccc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(C)cc2c([16*])cccc... |
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(Cl)cc3-c3ccncc3)cccc2c1 | {
"ESOL (logS)": -9.748648200000005,
"LogP": 5.874500000000005,
"Molecular Weight": 478.9860000000001,
"QED": 0.3409466966436666
} | C23H15ClN4O2S2 | ['[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', '[5*]N[5*]', '[14*]c1ncns1', '[16*]c1ccc(Cl)cc1[16*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', '[16*]c1ccc(Cl)cc1[16*]', ['16', '16']], ['[16*]c1ccc(Cl)cc1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CC1CN(C(=O)Cc2ccccc2)CCN1C(=S)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.242859200000001,
"LogP": 3.297900000000001,
"Molecular Weight": 371.481,
"QED": 0.8401181615042512
} | C20H22FN3OS | ['[5*]NC(=S)N1CCN([5*])CC1C', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]NC(=S)N1CCN([5*])CC1C', ['1', '5']], ['[5*]NC(=S)N1CCN([5*])CC1C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1cccnc1)C1COC(=O)N1Cc1cccs1 | {
"ESOL (logS)": -6.233283,
"LogP": 1.7802999999999998,
"Molecular Weight": 317.36999999999995,
"QED": 0.912278791975343
} | C15H15N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[10*]N1C(=O)OCC1[13*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)OCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1OC | {
"ESOL (logS)": -7.199736000000003,
"LogP": 2.995300000000002,
"Molecular Weight": 360.43500000000023,
"QED": 0.8574743363612158
} | C18H20N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', '[6*]C(N)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6',... |
O=C(O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 | {
"ESOL (logS)": -5.797899600000001,
"LogP": 2.9853000000000014,
"Molecular Weight": 363.4130000000001,
"QED": 0.820738088256322
} | C22H21NO4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CSc1nnc(COc2c(Cl)cccc2Cl)n1N | {
"ESOL (logS)": -5.867926000000001,
"LogP": 2.5995999999999997,
"Molecular Weight": 305.19000000000005,
"QED": 0.6945274180465859
} | C10H10Cl2N4OS | ['[11*]SC', '[14*]c1nnc([14*])n1N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]SC', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
Cc1ccc(NC(=O)Cn2nc(C)ccc2=O)cc1 | {
"ESOL (logS)": -4.269485799999999,
"LogP": 1.4988399999999997,
"Molecular Weight": 257.293,
"QED": 0.9058547748524375
} | C14H15N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)ccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)ccc1=O', ['8', '9']]] |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(c2ccccc2)C1 | {
"ESOL (logS)": -5.0784848,
"LogP": 2.20474,
"Molecular Weight": 305.403,
"QED": 0.94514536002783
} | C15H19N3O2S | ['[12*]S(=O)(=O)c1c(C)n[nH]c1C', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -10.658746600000002,
"LogP": 3.3687000000000014,
"Molecular Weight": 511.6880000000002,
"QED": 0.5873491159203207
} | C28H37N3O4S | ['[4*]C(C)C', '[5*]N([5*])C', '[15*][C@@H]1CC[C@H]([15*])[C@H]([15*])C1', '[10*]N1CC[C@H]([15*])C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[8*]CS(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CS(=O)(=O)c1ccccc1', '[15*][C@@H]1CC[C@H]([15... |
Cc1cccc(N2CCN(C(=O)C3=NC(=O)N=C3)CC2)c1C | {
"ESOL (logS)": -3.9781324000000007,
"LogP": 1.59744,
"Molecular Weight": 298.3460000000001,
"QED": 0.8326762003611395
} | C16H18N4O2 | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C1=NC(=O)N=C1'] | [['[1*]C(=O)C1=NC(=O)N=C1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']]] |
CN(CC1COc2ccccc2O1)C(=O)c1cc(Cl)c[nH]1 | {
"ESOL (logS)": -5.323306800000001,
"LogP": 2.5801000000000007,
"Molecular Weight": 306.74899999999997,
"QED": 0.9480173306528029
} | C15H15ClN2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
COc1ccc(-c2csc(Nc3ccncc3)n2)cc1OC | {
"ESOL (logS)": -7.519485400000002,
"LogP": 3.965900000000003,
"Molecular Weight": 313.38200000000006,
"QED": 0.7722488290395734
} | C16H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccncc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1ccc(C(=O)NCc2cccc(CN3CCCC3=O)c2)c(=O)[nH]1 | {
"ESOL (logS)": -6.4077526,
"LogP": 1.73572,
"Molecular Weight": 339.39500000000004,
"QED": 0.8703209255085765
} | C19H21N3O3 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N=C(NOC(=O)c1cccc(Br)c1)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.9140339000000015,
"LogP": 3.898570000000002,
"Molecular Weight": 398.05400000000003,
"QED": 0.458569631989251
} | C14H10Br2N2O2 | ['[3*]ONC(=N)c1ccc(Br)cc1', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]ONC(=N)c1ccc(Br)cc1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
c1ccc(-c2nc(NC3CCCCC3)c3ccccc3n2)cc1 | {
"ESOL (logS)": -6.853217800000001,
"LogP": 5.041400000000004,
"Molecular Weight": 303.409,
"QED": 0.736156557120676
} | C20H21N3 | ['[16*]c1ccccc1', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -10.377217400000003,
"LogP": 4.235700000000003,
"Molecular Weight": 399.47200000000015,
"QED": 0.2545233578509118
} | C20H21N3O4S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]NS[11*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NS[11*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[5*]NS[11*]', '[16*]c1ccccc1[N+](=O)[O-]', ['11', '16']]] |
CN(C)CCNC1=NC(C)(C)[C@]2(CC[C@H](C)CC2)S1 | {
"ESOL (logS)": -5.357384000000001,
"LogP": 2.967900000000001,
"Molecular Weight": 283.48499999999996,
"QED": 0.8627411426864188
} | C15H29N3S | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]NC1=NC(C)(C)[C@]2(CC[C@H](C)CC2)S1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]NC1=NC(C)(C)[C@]2(CC[C@H](C)CC2)S1', ['4', '5']]] |
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 | {
"ESOL (logS)": -4.2868312,
"LogP": 0.07549999999999946,
"Molecular Weight": 317.30100000000004,
"QED": 0.6235694177864307
} | C15H15N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=NN[C@@H]2C(=O)N([10*])C(=O)[C@@H]12', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=NN[C@@H]2C(=O)N([10*])C(=O)[C@@H]12', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=NN[C@@H]2C(=O)N([10*])C(=O)[C@@H]12', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COCCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21 | {
"ESOL (logS)": -5.298386600000001,
"LogP": 1.639,
"Molecular Weight": 300.293,
"QED": 0.7323224162272843
} | C15H13FN4O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', ['8', '9']], ['[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(=O)NCCNS(=O)(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.174232,
"LogP": 0.3791999999999998,
"Molecular Weight": 278.28,
"QED": 0.7645495951668739
} | C10H12F2N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1'] | [['[1*]C(C)=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*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']]] |
COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncnc2sc3c(c12)CCNC3 | {
"ESOL (logS)": -6.608102200000001,
"LogP": 2.2387999999999995,
"Molecular Weight": 384.46100000000024,
"QED": 0.5806383717453091
} | C19H20N4O3S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCNC3'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCNC3', ['5', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 | {
"ESOL (logS)": -10.863283400000004,
"LogP": 4.441800000000004,
"Molecular Weight": 435.6370000000001,
"QED": 0.4887700229411737
} | C26H33N3OS | ['[5*]NC', '[4*]C[8*]', '[4*]CCC#Cc1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[15*]C1CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[3*]O[3*]', '[4*]CCC#Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]CCC#Cc1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[4*]CCC#Cc1ccc([16*])c([16*])c... |
CCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -8.1174648,
"LogP": 3.176400000000001,
"Molecular Weight": 381.34400000000005,
"QED": 0.3658888842718155
} | C19H15N3O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[9*]n1nc([14*])... |
Cc1ccccc1OCc1nc(C2CC2)c(CC#N)s1 | {
"ESOL (logS)": -7.542800800000002,
"LogP": 3.9740000000000038,
"Molecular Weight": 284.38399999999996,
"QED": 0.8341000971814285
} | C16H16N2OS | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', '[8*]CC#N'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]CC#N', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COC(C)c1noc(Cn2ccc3sccc3c2=O)n1 | {
"ESOL (logS)": -5.531329400000001,
"LogP": 2.2016999999999998,
"Molecular Weight": 291.33200000000005,
"QED": 0.7367040870247241
} | C13H13N3O3S | ['[3*]OC', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1ccc2sccc2c1=O'] | [['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[8*]C[8*]', '[9*]n1ccc2sccc2c1=O', ['8', '9']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=c1c2c3c(sc2ncn1CCCCc1ccccn1)CNCC3 | {
"ESOL (logS)": -6.777410400000001,
"LogP": 2.5216000000000003,
"Molecular Weight": 340.45200000000006,
"QED": 0.7252213862967412
} | C18H20N4OS | ['[9*]n1cnc2sc3c(c2c1=O)CCNC3', '[8*]CCCC[8*]', '[14*]c1ccccn1'] | [['[8*]CCCC[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3', ['8', '9']], ['[8*]CCCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O | {
"ESOL (logS)": -39.002038800000065,
"LogP": -16.077999999999907,
"Molecular Weight": 1655.6740000000004,
"QED": 0.025148902671793625
} | C62H102N20O31S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@... |
COc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -6.378357600000001,
"LogP": 4.2543000000000015,
"Molecular Weight": 296.153,
"QED": 0.9189388250607294
} | C14H11Cl2NO2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(NC(=N)N)c1)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -19.623529300000005,
"LogP": 3.611070000000007,
"Molecular Weight": 715.8960000000001,
"QED": 0.06779602924292304
} | C39H53N7O6 | ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc([16*])c1', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O... |
O=C1CC(Cc2ccccc2)C(=O)N1c1ccccn1 | {
"ESOL (logS)": -4.901453999999999,
"LogP": 2.2038,
"Molecular Weight": 266.3,
"QED": 0.8002088266283157
} | C16H14N2O2 | ['[10*]N1C(=O)CC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[8*]C[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[14*]c1ccccn1', ['10', '14']]] |
CC(C)Oc1cc(NC(=O)c2ccc(Cl)cn2)cc(C2(C)CCSC(N)=N2)c1 | {
"ESOL (logS)": -8.407509000000005,
"LogP": 4.441300000000003,
"Molecular Weight": 418.9500000000002,
"QED": 0.7485584695791958
} | C20H23ClN4O2S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', '[13*]C1(C)CCSC(N)=N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[13*]C1(C)CCSC(N)=N1', '[16*]c1cc([16*])cc([16*])c1', ['13', '... |
O[C@H]1CCN(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)C1 | {
"ESOL (logS)": -6.9886978000000015,
"LogP": 2.9785000000000013,
"Molecular Weight": 349.39400000000006,
"QED": 0.7324447837856792
} | C19H19N5O2 | ['[5*]N1CC[C@H](O)C1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC[C@H](O)C1', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCn1ncc(N)c1C(=O)NCCCn1cc(Cl)cn1 | {
"ESOL (logS)": -6.3197003999999986,
"LogP": 1.1551999999999998,
"Molecular Weight": 296.762,
"QED": 0.7825470655531479
} | C12H17ClN6O | ['[8*]CC', '[9*]n1ncc(N)c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc(N)c1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1ncc(N)c1[14*]', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']]] |
Cc1ccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c(C)c1 | {
"ESOL (logS)": -7.2260572000000005,
"LogP": 1.78084,
"Molecular Weight": 347.44000000000017,
"QED": 0.8637754362157407
} | C17H21N3O3S | ['[16*]c1ccc(C)cc1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)c1c(-c2ccc3c(c2)OCCO3)[nH]c2ccc(F)cc12 | {
"ESOL (logS)": -5.473248400000001,
"LogP": 3.9478000000000018,
"Molecular Weight": 311.312,
"QED": 0.7291382455150709
} | C18H14FNO3 | ['[6*]C(C)=O', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[6*]C(C)=O', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Cc1noc(C)c1CN(C)c1ncc2cnn(-c3ccccc3)c2n1 | {
"ESOL (logS)": -6.3369208000000015,
"LogP": 3.0567400000000013,
"Molecular Weight": 334.38300000000004,
"QED": 0.5709901388539543
} | C18H18N6O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[9*]n1ncc2cnc([14*])nc21', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1ncc2cnc([14*])nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1ncc2cnc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
CCN1CCN(c2nc3c(c4ccccc24)C(=O)c2ccccc2-3)CC1 | {
"ESOL (logS)": -5.445769000000002,
"LogP": 3.5881000000000025,
"Molecular Weight": 343.4300000000001,
"QED": 0.5572867565752583
} | C22H21N3O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(c3ccccc13)C(=O)c1ccccc1-2'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(c3ccccc13)C(=O)c1ccccc1-2', ['5', '14']]] |
CCc1c(C)nc2n(c1=O)CC(C(=O)Nc1ccccc1C)CS2 | {
"ESOL (logS)": -5.546780600000002,
"LogP": 2.7831400000000013,
"Molecular Weight": 343.4520000000001,
"QED": 0.8706085141543368
} | C18H21N3O2S | ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['6', '15']], ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['8', '16']]] |
CCC[C@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(F)c1C | {
"ESOL (logS)": -5.759402,
"LogP": 2.37742,
"Molecular Weight": 278.32700000000006,
"QED": 0.8307404308546075
} | C15H19FN2O2 | ['[8*]CCC', '[15*][C@@H]1C[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', ['5', '15']], ['[8*]CCC', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']]] |
Cc1c(C#N)nnn1-c1ccc2c(c1)OCC(=O)N2C | {
"ESOL (logS)": -2.3590748,
"LogP": 0.8025999999999999,
"Molecular Weight": 269.264,
"QED": 0.7642531380953509
} | C13H11N5O2 | ['[9*]n1nnc(C#N)c1C', '[16*]c1ccc2c(c1)OCC(=O)N2C'] | [['[9*]n1nnc(C#N)c1C', '[16*]c1ccc2c(c1)OCC(=O)N2C', ['9', '16']]] |
Cc1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cn1 | {
"ESOL (logS)": -3.4485546000000005,
"LogP": 1.7537200000000002,
"Molecular Weight": 316.4050000000001,
"QED": 0.7930266657689365
} | C17H24N4O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)o1 | {
"ESOL (logS)": -4.851346900000001,
"LogP": 1.45609,
"Molecular Weight": 387.42100000000016,
"QED": 0.7860863789185356
} | C17H17N5O4S | ['[7*]=Cc1ccc(C)o1', '[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', '[5*]N1CCOCC1', ['1', '5']], ['[7*]=Cc1ccc(C)o1', '[1*]C(=O)CC1=NN2C(=N)C(=[7*])C(=O)N=C2S1', ['7', '7']]] |
C=CCOP(=O)(O)O | {
"ESOL (logS)": -2.8294368,
"LogP": 0.2816999999999999,
"Molecular Weight": 138.059,
"QED": 0.43386809845615965
} | C3H7O4P | ['[4*]CC=C', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]CC=C', ['3', '4']]] |
O=C(NCc1ccccc1)c1ccc2nccnc2c1 | {
"ESOL (logS)": -5.041134000000001,
"LogP": 2.559800000000001,
"Molecular Weight": 263.3,
"QED": 0.789758922476357
} | C16H13N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(F)cc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1 | {
"ESOL (logS)": -12.865562000000004,
"LogP": 6.830240000000005,
"Molecular Weight": 526.5340000000003,
"QED": 0.2470913540062907
} | C28H26F4N4O2 | ['[16*]c1cc(C)cc(F)c1', '[3*]O[3*]', '[9*]n1cnc2c([16*])cc([16*])cc21', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)cc(F)c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*... |
COc1ccc(OCC(=O)Nc2ccnc3c(F)cc(F)cc23)cc1 | {
"ESOL (logS)": -7.574398400000002,
"LogP": 3.539100000000002,
"Molecular Weight": 344.31700000000006,
"QED": 0.7690441643020135
} | C18H14F2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccnc2c(F)cc(F)cc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccnc2c(F)cc(F)cc12', ['5', '16']]] |
Cc1ccc2c(NCC(C)O)ncc(Br)c2c1N | {
"ESOL (logS)": -5.209999600000001,
"LogP": 2.6806200000000002,
"Molecular Weight": 310.19500000000005,
"QED": 0.7623393381708963
} | C13H16BrN3O | ['[14*]c1ncc(Br)c2c(N)c(C)ccc12', '[5*]N[5*]', '[4*]CC(C)O'] | [['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)c2c(N)c(C)ccc12', ['5', '14']]] |
CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cc(Cl)ccc2Cl)o1 | {
"ESOL (logS)": -10.357673800000002,
"LogP": 4.859200000000003,
"Molecular Weight": 452.3190000000002,
"QED": 0.21904194702557264
} | C19H15Cl2N3O4S | ['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[3*]OC', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(Cl)ccc1Cl', ['14', '16']]] |
CCOCCCNC(=O)CN1C(=O)CCn2nc(-c3cccn3C)cc21 | {
"ESOL (logS)": -8.262369,
"LogP": 1.1681,
"Molecular Weight": 359.43000000000006,
"QED": 0.717556921946531
} | C18H25N5O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[14*]c1cccn1C'] | [['[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[14*]c1cccn1C', ['14', '14']]] |
CCN(Cc1cnn(C)c1)C(=O)NCCc1cccs1 | {
"ESOL (logS)": -7.184083599999999,
"LogP": 2.2558,
"Molecular Weight": 292.408,
"QED": 0.887575060144483
} | C14H20N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC1(C)CC[NH+](CCCC[C@@](C)(O)C[NH3+])C1 | {
"ESOL (logS)": -5.107027200000001,
"LogP": -0.5355999999999967,
"Molecular Weight": 230.396,
"QED": 0.52774478063538
} | C13H30N2O+2 | ['[5*][NH+]1CCC(C)(C)C1', '[4*]CCCC[C@@](C)(O)C[NH3+]'] | [['[4*]CCCC[C@@](C)(O)C[NH3+]', '[5*][NH+]1CCC(C)(C)C1', ['4', '5']]] |
COCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O | {
"ESOL (logS)": -11.952232500000001,
"LogP": 2.81787,
"Molecular Weight": 439.5120000000001,
"QED": 0.2807823994084183
} | C24H29N3O5 | ['[3*]OC', '[4*]CCCC([8*])CC(=O)O', '[10*]N1CCc2cc([16*])ccc2C1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[3*]OC', '[4*]CCCC([8*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1CCc2cc([16*])ccc2C1=O', ['3', '16']], ['[4*]CCCC([8*])CC(=O)O', '[10*]N1CCc2cc([16*])ccc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
COC(=O)C(C)(C)NC(=O)c1cnc2[nH]nc(C)c2c1 | {
"ESOL (logS)": -3.9080987999999994,
"LogP": 0.9477199999999993,
"Molecular Weight": 276.29600000000005,
"QED": 0.8133503640916908
} | C13H16N4O3 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
Cc1c(C(=O)NCCNC(=O)c2cccnc2)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.636595999999999,
"LogP": 1.1305199999999984,
"Molecular Weight": 350.38200000000006,
"QED": 0.649050474553515
} | C18H18N6O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9'... |
Cc1cc(C)cc(N2CCC(C(=O)N3CC(CO)OCC3C)C2=O)c1 | {
"ESOL (logS)": -4.6745076,
"LogP": 1.2645399999999996,
"Molecular Weight": 346.42700000000013,
"QED": 0.836912471082272
} | C19H26N2O4 | ['[16*]c1cc(C)cc(C)c1', '[10*]N1CCC([15*])C1=O', '[1*]C([6*])=O', '[5*]N1CC([13*])OCC1C', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CC([13*])OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[8*]CO', '[5*]N1CC([13*])OCC1C', ['8', '13']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cc(C)cc(C)c1', ['10', '16']]] |
COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21 | {
"ESOL (logS)": -6.660126,
"LogP": 2.2641999999999998,
"Molecular Weight": 326.40000000000003,
"QED": 0.856500470630808
} | C18H22N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])c2ncccc21', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])c2ncccc21', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])c2ncccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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