smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)c1cn[nH]c1C1CCCN(Cc2ccc3c(c2)OCCO3)C1 | {
"ESOL (logS)": -6.907878000000002,
"LogP": 3.683900000000002,
"Molecular Weight": 341.4550000000001,
"QED": 0.921467193781342
} | C20H27N3O2 | ['[8*]C(C)C', '[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]C(C)C', '[14*]c1[nH]ncc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccc(OCCN(C)C(=O)c2c[nH]c3ccccc23)cc1 | {
"ESOL (logS)": -8.123481000000002,
"LogP": 3.3275000000000015,
"Molecular Weight": 324.38000000000005,
"QED": 0.7565388514357891
} | C19H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
C[C@]12CCC[C@H](Cl)[C@@]1(O)C[C@H](C(=O)O)CC2 | {
"ESOL (logS)": -3.3576248,
"LogP": 2.399800000000001,
"Molecular Weight": 246.73399999999998,
"QED": 0.6988652358159293
} | C12H19ClO3 | ['[15*][C@@H]1CC[C@@]2(C)CCC[C@H](Cl)[C@@]2(O)C1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@H]1CC[C@@]2(C)CCC[C@H](Cl)[C@@]2(O)C1', ['6', '15']]] |
CCCn1nnnc1CN1CCCc2cc(F)cc(F)c21 | {
"ESOL (logS)": -5.7464732,
"LogP": 2.3141,
"Molecular Weight": 293.32099999999997,
"QED": 0.8676606466162421
} | C14H17F2N5 | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N1CCCc2cc(F)cc(F)c21'] | [['[4*]C[8*]', '[5*]N1CCCc2cc(F)cc(F)c21', ['4', '5']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']]] |
CCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(CC)c2c1 | {
"ESOL (logS)": -11.872956800000004,
"LogP": 4.509400000000004,
"Molecular Weight": 493.5540000000002,
"QED": 0.320267072146458
} | C28H29F2N3O3 | ['[4*]CC(O)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C([8*])([8*])O', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccc... |
CCOC(=O)C=C(C)NC(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.138264600000001,
"LogP": 2.6458000000000013,
"Molecular Weight": 312.163,
"QED": 0.6867458076948393
} | C13H14BrNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC(=[7*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', ['7', '7']]] |
C=C(O[C@@H]1C=C(C(=O)O)C(O)C(O)[C@H]1O)C(=O)O | {
"ESOL (logS)": -2.4758636000000003,
"LogP": -1.9227999999999996,
"Molecular Weight": 260.198,
"QED": 0.2902907414704019
} | C10H12O8 | ['[3*]OC(=C)C(=O)O', '[15*][C@@H]1C=C(C(=O)O)C(O)C(O)[C@H]1O'] | [['[3*]OC(=C)C(=O)O', '[15*][C@@H]1C=C(C(=O)O)C(O)C(O)[C@H]1O', ['3', '15']]] |
O=c1oc2cc(O)c(O)cc2c2c1[nH]c1c(=O)oc3cc(O)c(OS(=O)(=O)O)cc3c12 | {
"ESOL (logS)": -4.2578136,
"LogP": 1.8323,
"Molecular Weight": 447.33300000000014,
"QED": 0.15008449484408576
} | C18H9NO11S | ['[16*]c1cc2c(cc1O)oc(=O)c1[nH]c3c(=O)oc4cc(O)c(O)cc4c3c12', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[16*]c1cc2c(cc1O)oc(=O)c1[nH]c3c(=O)oc4cc(O)c(O)cc4c3c12', ['3', '16']]] |
Cc1ccccc1CNC(=O)c1ccc(O)c(Cl)c1 | {
"ESOL (logS)": -5.574489600000001,
"LogP": 3.2840200000000017,
"Molecular Weight": 275.735,
"QED": 0.9030364286102107
} | C15H14ClNO2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1cccc(C(C)C)c1NC(=O)c1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -6.945849800000001,
"LogP": 3.9514200000000024,
"Molecular Weight": 320.396,
"QED": 0.7915239659331638
} | C19H20N4O | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(Nc1cc(Br)ccc1Cl)c1cc[nH]n1 | {
"ESOL (logS)": -4.8584436,
"LogP": 3.0779000000000014,
"Molecular Weight": 300.54299999999995,
"QED": 0.8952173451174424
} | C10H7BrClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Br)ccc1Cl', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
CCOC(=O)c1cnc(-c2cccc(Br)c2)nc1NN1C(=O)C=C(C)C1=O | {
"ESOL (logS)": -7.4023492000000015,
"LogP": 2.7248,
"Molecular Weight": 431.24600000000015,
"QED": 0.5739464945054784
} | C18H15BrN4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(NN2C(=O)C=C(C)C2=O)n1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(NN2C(=O)C=C(C)C2=O)n1', ['6', '16']], ['[14*]c1ncc([16*])c(NN2C(=O)C=C(C)C2=O)n1', '[16*]c1cccc(Br)c1', ['14', '16']]] |
COc1ccc2c(ccn2CC(=O)NCCn2cnc3ccccc32)c1 | {
"ESOL (logS)": -7.8181972,
"LogP": 2.8160000000000007,
"Molecular Weight": 348.406,
"QED": 0.5827949969827786
} | C20H20N4O2 | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
O=C(O)[C@@H]1COC(c2cccc(Cl)c2)=N1 | {
"ESOL (logS)": -3.4440122,
"LogP": 1.5699999999999996,
"Molecular Weight": 225.63100000000003,
"QED": 0.8312857008165468
} | C10H8ClNO3 | ['[6*]C(=O)O', '[13*][C@@H]1COC(c2cccc(Cl)c2)=N1'] | [['[6*]C(=O)O', '[13*][C@@H]1COC(c2cccc(Cl)c2)=N1', ['6', '13']]] |
COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCC1CCN(C)CC1 | {
"ESOL (logS)": -11.373746000000008,
"LogP": 5.818720000000007,
"Molecular Weight": 518.7020000000003,
"QED": 0.42290321555807764
} | C31H42N4O3 | ['[3*]OC', '[14*]c1cc([16*])c2cc([16*])c([16*])cc2n1', '[5*]N[5*]', '[15*]C1CC2(CCN(C)CC2)C1', '[14*]c1ccc(C)o1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c2cc([16*])c([16*])cc2n1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC2(CCN(C)CC2)C1', ['5', '15']], ['[4*]C[8*]... |
CCCn1c(C)nnc1SCc1cc(OC)ccn1 | {
"ESOL (logS)": -7.3061868,
"LogP": 2.692420000000001,
"Molecular Weight": 278.381,
"QED": 0.7603981310424515
} | C13H18N4OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Cc1nn(CCC(=O)NC2CCCC2)c(=O)c2noc(C)c12 | {
"ESOL (logS)": -5.138621199999999,
"LogP": 1.4502399999999993,
"Molecular Weight": 304.35,
"QED": 0.9229897103769539
} | C15H20N4O3 | ['[9*]n1nc(C)c2c(C)onc2c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c2c(C)onc2c1=O', ['8', '9']]] |
Cc1cc(CNC(=O)Cn2nc3n(c2=O)CCCCC3)c(C)o1 | {
"ESOL (logS)": -5.1293246,
"LogP": 1.297439999999999,
"Molecular Weight": 318.3770000000001,
"QED": 0.9209199056383592
} | C16H22N4O3 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
COc1ccc(-c2oc3cc(OC)ccc3c2-c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -9.159873800000003,
"LogP": 5.792600000000005,
"Molecular Weight": 360.40900000000005,
"QED": 0.4514008385246182
} | C23H20O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1oc2cc([16*])ccc2c1[16*]', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1oc2cc([16*])ccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1oc2cc([16*])ccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NC(Cc1c(O)noc1CBr)C(=O)O | {
"ESOL (logS)": -4.0599756,
"LogP": 0.2295000000000001,
"Molecular Weight": 265.06299999999993,
"QED": 0.6720158683135491
} | C7H9BrN2O4 | ['[8*]CC(N)C(=O)O', '[14*]c1onc(O)c1[16*]', '[8*]CBr'] | [['[8*]CBr', '[14*]c1onc(O)c1[16*]', ['8', '14']], ['[8*]CC(N)C(=O)O', '[14*]c1onc(O)c1[16*]', ['8', '16']]] |
Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -7.334171800000002,
"LogP": 5.071820000000003,
"Molecular Weight": 367.24600000000004,
"QED": 0.7021926317051691
} | C19H15BrN2O | ['[14*]c1ncccc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncccc1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(CC(=O)Nc2ccc(CN3CCOC3=O)cc2)cn1 | {
"ESOL (logS)": -6.817036200000001,
"LogP": 2.5234200000000007,
"Molecular Weight": 325.36800000000005,
"QED": 0.9167587104116098
} | C18H19N3O3 | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1cc(C(=O)Nc2cnn(Cc3ccccc3Cl)c2)cn1 | {
"ESOL (logS)": -7.112409200000001,
"LogP": 3.0535000000000014,
"Molecular Weight": 329.791,
"QED": 0.782078611290364
} | C16H16ClN5O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccc(NC(=O)CC2C=CCC2)cc1N1CCCC1=O | {
"ESOL (logS)": -7.188771000000003,
"LogP": 3.1168000000000013,
"Molecular Weight": 314.38500000000016,
"QED": 0.8495832036694563
} | C18H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[10*]N1CCCC1=O'] | [['[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(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
O=C(Nc1cnn(-c2ccccc2)c1)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1 | {
"ESOL (logS)": -7.739064800000003,
"LogP": 4.2843000000000035,
"Molecular Weight": 414.5090000000002,
"QED": 0.692748180193124
} | C25H26N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[5*]N1[C@@H]2CCCC[C@@H]2C[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1[C@@H]2CCCC[C@@H]2C[C@@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1[C@@H]2CCCC[C@@H]2C[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1... |
C[C@@H]1c2nnc(-c3nc(C(C)(F)F)no3)n2CCN1C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.7919312000000005,
"LogP": 2.7959000000000014,
"Molecular Weight": 392.34100000000007,
"QED": 0.6809459923022151
} | C17H15F3N6O2 | ['[5*]N1CCn2c([14*])nnc2[C@H]1C', '[14*]c1noc([14*])n1', '[8*]C(C)(F)F', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2[C@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C(C)(F)F', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCn2c([14*])nnc2[C@H]1C', '[14*]c1noc([14*])n1', ['14', '14']]] |
O=C(CCCCC(S)CCS)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -10.1430594,
"LogP": 4.457200000000002,
"Molecular Weight": 317.90700000000004,
"QED": 0.4794412771935896
} | C14H20ClNOS2 | ['[1*]C(=O)CCCCC(S)CCS', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCCCC(S)CCS', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2cccc(Cl)c2)CC3)n1 | {
"ESOL (logS)": -8.834735800000002,
"LogP": 3.882600000000002,
"Molecular Weight": 435.91900000000015,
"QED": 0.4945140009156063
} | C22H22ClN7O | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C(Cn1nnc(-c2ccccc2)n1)Oc1ccccc1Cl | {
"ESOL (logS)": -5.992771400000001,
"LogP": 2.599100000000001,
"Molecular Weight": 314.7320000000001,
"QED": 0.5466276125338166
} | C15H11ClN4O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1 | {
"ESOL (logS)": -9.136423400000002,
"LogP": 3.6815000000000024,
"Molecular Weight": 462.43200000000013,
"QED": 0.6556729622263117
} | C23H32BrN3O2 | ['[1*]C(=O)C1=Cc2cc(Br)ccc2OC1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C1=Cc2cc(Br)ccc2OC1', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1cc(C)n(-c2nnc(N/N=C\c3cccnc3)nn2)n1 | {
"ESOL (logS)": -4.5443102,
"LogP": 0.9101399999999997,
"Molecular Weight": 295.31000000000006,
"QED": 0.5627769685967655
} | C13H13N9 | ['[9*]n1nc(C)cc1C', '[14*]c1nnc(N/N=C\\c2cccnc2)nn1'] | [['[9*]n1nc(C)cc1C', '[14*]c1nnc(N/N=C\\c2cccnc2)nn1', ['9', '14']]] |
CC(C)(C)c1ccc(Cn2c(=N)n(CCO)c3ccccc32)cc1 | {
"ESOL (logS)": -6.463361100000001,
"LogP": 3.2603700000000018,
"Molecular Weight": 323.44,
"QED": 0.7605955046140827
} | C20H25N3O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', '[8*]CCO'] | [['[8*]C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]CCO', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCCC2 | {
"ESOL (logS)": -7.451032400000003,
"LogP": 4.536120000000003,
"Molecular Weight": 342.4640000000002,
"QED": 0.8570490776170527
} | C19H22N2O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1 | {
"ESOL (logS)": -7.539185400000002,
"LogP": 3.6028400000000014,
"Molecular Weight": 353.4510000000001,
"QED": 0.6847931532967615
} | C18H19N5OS | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=c1cc(CCCO)c2cc3c4c(c2o1)CCCN4CCC3 | {
"ESOL (logS)": -5.108615,
"LogP": 2.4167000000000005,
"Molecular Weight": 299.37000000000006,
"QED": 0.8844180311705319
} | C18H21NO3 | ['[16*]c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3', '[8*]CCCO'] | [['[8*]CCCO', '[16*]c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3', ['8', '16']]] |
COC(=O)CC1CCN(c2ccc(Br)cc2C#N)CC1 | {
"ESOL (logS)": -5.839921800000002,
"LogP": 3.1002800000000015,
"Molecular Weight": 337.21700000000016,
"QED": 0.7956030782862583
} | C15H17BrN2O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(Br)cc1C#N'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(Br)cc1C#N', ['5', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(NC(=O)c1cc(Cl)ccc1O)C(=O)NC(C)(C)C | {
"ESOL (logS)": -4.825892,
"LogP": 2.0786,
"Molecular Weight": 298.77000000000004,
"QED": 0.7992222247829713
} | C14H19ClN2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']]] |
COC(=O)c1ccc(C(=O)Nc2nnc(-c3csc(C)n3)o2)cc1 | {
"ESOL (logS)": -5.941447000000002,
"LogP": 2.540420000000001,
"Molecular Weight": 344.3520000000001,
"QED": 0.7246162042893134
} | C15H12N4O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1csc(C)n1', ['14', '14']]] |
COc1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1 | {
"ESOL (logS)": -5.5227734,
"LogP": 2.2016,
"Molecular Weight": 279.317,
"QED": 0.899288959333425
} | C13H13NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']]] |
O=C(NCC1CCOC1)Nc1nnc(Cc2ccc(F)cc2)s1 | {
"ESOL (logS)": -6.6920104,
"LogP": 2.426,
"Molecular Weight": 336.392,
"QED": 0.8791268603572918
} | C15H17FN4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']... |
N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -4.073138999999999,
"LogP": 2.59438,
"Molecular Weight": 233.65800000000002,
"QED": 0.4757530350671511
} | C11H8ClN3O | ['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[7*]=C(O)CCl'] | [['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[7*]=C(O)CCl', ['7', '7']]] |
CCN1CC2(CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)OC1=O | {
"ESOL (logS)": -6.836781000000002,
"LogP": 3.3320000000000025,
"Molecular Weight": 344.45500000000015,
"QED": 0.8416783840621997
} | C20H28N2O3 | ['[8*]CC', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['8', '10']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1nnc(NC(=O)c2cc(-c3ccccc3OC)on2)s1 | {
"ESOL (logS)": -6.960619800000002,
"LogP": 3.0164000000000017,
"Molecular Weight": 330.369,
"QED": 0.7731429511470579
} | C15H14N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Br)o1 | {
"ESOL (logS)": -8.3552046,
"LogP": 4.277200000000002,
"Molecular Weight": 395.25300000000004,
"QED": 0.7019349172350405
} | C16H12BrFN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', '[14*]c1ccc(Br)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1 | {
"ESOL (logS)": -5.6549081999999995,
"LogP": 2.0827,
"Molecular Weight": 323.356,
"QED": 0.7668965875087298
} | C17H17N5O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncnc2c1cc([14*])n2C', '[6*]C(N)=O'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c1cc([14*])n2C', ['6', '14']], ['[14*]c1ncnc2c1cc([14*])n2C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1Cl | {
"ESOL (logS)": -6.1339176,
"LogP": 2.648600000000001,
"Molecular Weight": 353.75800000000004,
"QED": 0.5051317952504587
} | C16H16ClNO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]NC=C1C(=O)OC(C)(C)OC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC=C1C(=O)OC(C)(C)OC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2Cl)CC1 | {
"ESOL (logS)": -9.642319000000004,
"LogP": 4.294300000000003,
"Molecular Weight": 503.0500000000004,
"QED": 0.5056255296437918
} | C28H31ClN6O | ['[4*]CCCC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
Cc1cc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1 | {
"ESOL (logS)": -4.2570774,
"LogP": 2.7479200000000015,
"Molecular Weight": 258.36899999999997,
"QED": 0.8558357947842127
} | C15H22N4 | ['[14*]c1nc(C)cc(N)n1', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[5*]N[5*]', '[14*]c1nc(C)cc(N)n1', ['5', '14']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']]] |
CC(=N)Nc1ccc(C(=O)O)cc1.Cl | {
"ESOL (logS)": -3.7167144999999997,
"LogP": 2.21567,
"Molecular Weight": 214.65200000000002,
"QED": 0.5221448282290697
} | C9H11ClN2O2 | ['[5*]NC(C)=N', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', 'Cl'] | [['[5*]NC(C)=N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCNC(=O)Cc1noc(-c2nc3nccc(C)n3n2)n1 | {
"ESOL (logS)": -6.234247,
"LogP": 0.9415199999999997,
"Molecular Weight": 315.33700000000005,
"QED": 0.6737152302906626
} | C14H17N7O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[14*]c1nc2nccc(C)n2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc2nccc(C)n2n1', ['14', '14']]] |
Cn1cccc1C(=O)Oc1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -4.9180856,
"LogP": 2.4300000000000006,
"Molecular Weight": 267.288,
"QED": 0.5406671435778386
} | C15H13N3O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CN(Cc1ccc(C#N)cc1)Cc1noc(C2CC2)n1 | {
"ESOL (logS)": -6.4175124,
"LogP": 2.45068,
"Molecular Weight": 268.31999999999994,
"QED": 0.8329182519156901
} | C15H16N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Nc1n[nH]c2c(-c3ccc(Cl)c(Cl)c3)ncc(-c3ccc(Oc4ccccc4)cc3)c12 | {
"ESOL (logS)": -9.570531000000003,
"LogP": 6.973200000000002,
"Molecular Weight": 447.32500000000016,
"QED": 0.3118671870754635
} | C24H16Cl2N4O | ['[14*]c1ncc([16*])c2c(N)n[nH]c12', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[14*]c1ncc([16*])c2c(N)n[nH]c12', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']], ['[14*]c1ncc([16*])c2c(N)n[nH]c12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
C[C@@H](NC(=O)NCCO)c1cc2ccccc2o1 | {
"ESOL (logS)": -5.0680874,
"LogP": 1.7852999999999999,
"Molecular Weight": 248.282,
"QED": 0.7717753373743895
} | C13H16N2O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[14*]c1cc2ccccc2o1'] | [['[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']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
Cc1cc(N)ccc1NC(=O)CCOCc1ccco1 | {
"ESOL (logS)": -7.2956246,
"LogP": 2.7156200000000013,
"Molecular Weight": 274.32,
"QED": 0.6268662653950344
} | C15H18N2O3 | ['[16*]c1ccc(N)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1F | {
"ESOL (logS)": -5.3970618,
"LogP": 3.0364000000000013,
"Molecular Weight": 272.279,
"QED": 0.9018574651766438
} | C15H13FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C | {
"ESOL (logS)": -11.343741800000002,
"LogP": 2.861900000000001,
"Molecular Weight": 445.6040000000002,
"QED": 0.481181110762984
} | C25H39N3O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', '[4*][C@H](C=[7*])C(C)C', '[7*]=C(C)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H](C=[7*])C(C)C', '[... |
CC(C)CN(NC(=O)c1cc(-c2ccccc2)ncn1)c1nc(C#N)ncc1Cl | {
"ESOL (logS)": -8.338393400000001,
"LogP": 3.2660800000000014,
"Molecular Weight": 407.8650000000001,
"QED": 0.6244169456785066
} | C20H18ClN7O | ['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Cl', '[14*]c1cc([14*])ncn1', '[16*]c1ccccc1'] | [['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Cl', '[14*]c1cc([14*])ncn1', ['6', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccccc1', ['14', '16']]] |
N[C@H](COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 | {
"ESOL (logS)": -9.359536000000002,
"LogP": 3.677500000000002,
"Molecular Weight": 411.4050000000001,
"QED": 0.61951562612396
} | C18H16F3N3O3S | ['[1*]C(=O)[C@H](N)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)[C@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H](N)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)(F)F', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OCC1=CC2OC1C1C(=O)OC(=O)C21 | {
"ESOL (logS)": -2.13161,
"LogP": -0.42730000000000024,
"Molecular Weight": 238.195,
"QED": 0.3688647626330526
} | C11H10O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC1=CC2OC1C1C(=O)OC(=O)C21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=CC2OC1C1C(=O)OC(=O)C21', ['3', '4']]] |
CC1CCCC(OC(=O)COc2ccc(CC(N)=O)cc2)C1 | {
"ESOL (logS)": -7.2388318,
"LogP": 2.2150999999999996,
"Molecular Weight": 305.374,
"QED": 0.817325935816882
} | C17H23NO4 | ['[15*]C1CCCC(C)C1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC(N)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC(C)C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccsc1 | {
"ESOL (logS)": -6.813587400000001,
"LogP": 3.7394000000000025,
"Molecular Weight": 299.31699999999995,
"QED": 0.9152469204000766
} | C14H12F3NOS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(-c2ccc(CO)c(=O)n2C(C)CC)cc1 | {
"ESOL (logS)": -7.946292200000001,
"LogP": 3.3773000000000017,
"Molecular Weight": 301.386,
"QED": 0.8896258847750984
} | C18H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]CO', '[8*]C(C)CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)CC', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '16']], ['[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(CC(=O)NCc2cccc(Cn3ccnc3)c2)cs1 | {
"ESOL (logS)": -7.5176236,
"LogP": 2.5552200000000003,
"Molecular Weight": 326.425,
"QED": 0.7571669995423363
} | C17H18N4OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C1CC(COc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=N)N)n(C)c5)n(C)c4)n(C)c3)n(C)n2)(c2ccc(Cl)cc2)OC1=O.Cl | {
"ESOL (logS)": -16.7048875,
"LogP": 4.100970000000004,
"Molecular Weight": 834.722,
"QED": 0.040856962603757735
} | C38H41Cl2N11O7 | ['[13*]C1([13*])CC(=C)C(=O)O1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[4*]CCC(=N)N', '[5*]N[5*]', ['4', '5']], ['[5*]... |
Cc1nccn1CC1CCCN1S(=O)(=O)Cc1ccccc1F | {
"ESOL (logS)": -6.8327666,
"LogP": 2.3250200000000003,
"Molecular Weight": 337.41999999999996,
"QED": 0.8413023779117473
} | C16H20FN3O2S | ['[9*]n1ccnc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F'] | [['[5*]N1CCCC1[13*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](O)C[C@H](O)[C@@H]1C2=O | {
"ESOL (logS)": -1.0910012,
"LogP": 0.1370199999999998,
"Molecular Weight": 294.30300000000005,
"QED": 0.5419175710431214
} | C15H18O6 | ['Cc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](O)C[C@H](O)[C@@H]1C2=O'] | [] |
CC(=O)Nc1ccc(SC(C)C(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -6.412875200000002,
"LogP": 3.1381000000000014,
"Molecular Weight": 306.43100000000004,
"QED": 0.8694732864897332
} | C16H22N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(=O)c1ccc(NC(=O)CCc2nc[nH]n2)cc1C | {
"ESOL (logS)": -6.0211322,
"LogP": 1.88702,
"Molecular Weight": 272.308,
"QED": 0.8134573842418829
} | C14H16N4O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc[nH]n1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc[nH]n1', ['8', '14']]] |
COc1ccc(CNc2ccccc2C#N)cc1O | {
"ESOL (logS)": -5.797877200000001,
"LogP": 2.884580000000001,
"Molecular Weight": 254.28900000000002,
"QED": 0.8800759776139404
} | C15H14N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C | {
"ESOL (logS)": -6.7016070000000045,
"LogP": 5.081800000000006,
"Molecular Weight": 372.91500000000013,
"QED": 0.7247070456191025
} | C22H26ClFN2 | ['CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C'] | [] |
Cc1cc(C(=O)N(CCc2cccs2)C2CC2)c(C)o1 | {
"ESOL (logS)": -7.533581200000002,
"LogP": 3.805240000000003,
"Molecular Weight": 289.4000000000001,
"QED": 0.8384418589808059
} | C16H19NO2S | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)(C)n1cc(NCc2csc(-c3ccco3)n2)cn1 | {
"ESOL (logS)": -6.711919600000002,
"LogP": 3.966700000000002,
"Molecular Weight": 302.403,
"QED": 0.7920866329567663
} | C15H18N4OS | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ncncc1NC(=O)Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.2272522,
"LogP": 1.8054999999999999,
"Molecular Weight": 261.256,
"QED": 0.9111589755659809
} | C13H12FN3O2 | ['[3*]OC', '[14*]c1ncncc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncncc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@]1(O)C[C@H]1OC(=O)[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC[C@@H]2[C@@]13C | {
"ESOL (logS)": -4.671720000000001,
"LogP": -0.5281999999999993,
"Molecular Weight": 536.5300000000002,
"QED": 0.2451275779988944
} | C26H32O12 | ['[13*][C@@H]1C[C@@]2(C)[C@@H]3CC=C[C@]4([15*])C(=O)O[C@H](C[C@]2(O)C(=O)O1)[C@]34C', '[16*]c1ccoc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[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]1C[C@@]2(C)[C@@H]3CC=C[C@]4([15*])C(=O)O[C@H](C[C@]2(O)C(=O)O1)[C@]34C', ['3', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1C[C@@]2(C)[C@@H]3CC=C[C@]4([15*])... |
CC(C)CCOc1ccc2nc3n(c(=O)c2c1)CCC3 | {
"ESOL (logS)": -5.968145600000001,
"LogP": 2.7676000000000007,
"Molecular Weight": 272.348,
"QED": 0.8593042912222127
} | C16H20N2O2 | ['[4*]CCC(C)C', '[3*]O[3*]', '[16*]c1ccc2nc3n(c(=O)c2c1)CCC3'] | [['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc3n(c(=O)c2c1)CCC3', ['3', '16']]] |
Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCOCC3)ccc12 | {
"ESOL (logS)": -4.7858518,
"LogP": 1.7275199999999997,
"Molecular Weight": 317.34100000000007,
"QED": 0.8064579370194327
} | C17H19NO5 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']]] |
Cc1ccccc1-c1noc(-c2cccnc2)n1 | {
"ESOL (logS)": -4.484447000000001,
"LogP": 3.1070200000000012,
"Molecular Weight": 237.26200000000003,
"QED": 0.6867879310417011
} | C14H11N3O | ['[16*]c1ccccc1C', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[14*]c1noc([14*])n1', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(NO)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -3.1980496,
"LogP": 2.5041,
"Molecular Weight": 221.04299999999998,
"QED": 0.5035044471129438
} | C7H6Cl2N2O2 | ['[1*]C(=O)NO', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
c1ccc2c(c1)cnn2Nc1ccncc1 | {
"ESOL (logS)": -3.7465829999999998,
"LogP": 2.3064999999999998,
"Molecular Weight": 210.24,
"QED": 0.705370268824519
} | C12H10N4 | ['c1ccc2c(c1)cnn2Nc1ccncc1'] | [] |
CCS(=O)(=O)N1CC[C@H](OC)[C@H]2CN(Cc3ccncc3)C[C@H]21 | {
"ESOL (logS)": -5.9146702,
"LogP": 0.9523999999999997,
"Molecular Weight": 339.461,
"QED": 0.7992789814452546
} | C16H25N3O3S | ['[12*]S(=O)(=O)CC', '[5*]N1C[C@H]2[C@@H](C1)N([5*])CC[C@@H]2[15*]', '[3*]OC', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]OC', '[5*]N1C[C@H]2[C@@H](C1)N([5*])CC[C@@H]2[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]2[C@@H](C1)N([5*])CC[C@@H]2[15*]', ['4', '5']], ['[5*]N1C[C@H]2[C@@H](C1)N([5*])CC[C@@H]2[15*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1noc(COc2ccccc2OCC(=O)N2CCN(C)CC2)n1 | {
"ESOL (logS)": -6.664786,
"LogP": 1.10982,
"Molecular Weight": 346.38700000000017,
"QED": 0.7748477576949252
} | C17H22N4O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCc1cc2n[nH]c(=O)n2c(-c2ccccc2F)n1 | {
"ESOL (logS)": -3.7164302,
"LogP": 1.7860999999999996,
"Molecular Weight": 258.256,
"QED": 0.7617806986947913
} | C13H11FN4O | ['[8*]CC', '[14*]c1cc2n[nH]c(=O)n2c([14*])n1', '[16*]c1ccccc1F'] | [['[8*]CC', '[14*]c1cc2n[nH]c(=O)n2c([14*])n1', ['8', '14']], ['[14*]c1cc2n[nH]c(=O)n2c([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc23)c1 | {
"ESOL (logS)": -6.093978800000002,
"LogP": 5.145620000000004,
"Molecular Weight": 300.36100000000005,
"QED": 0.39751163060084926
} | C20H16N2O | ['[16*]c1cc(C)ccc1O', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12'] | [['[5*]N[5*]', '[16*]c1cc(C)ccc1O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', ['5', '16']]] |
N#Cc1cnc(Nc2cccc(Br)c2)nc1NC[C@H]1CC[C@H](CN)CC1 | {
"ESOL (logS)": -8.800871200000003,
"LogP": 4.031380000000002,
"Molecular Weight": 415.3390000000003,
"QED": 0.658886095221668
} | C19H23BrN6 | ['[14*]c1ncc(C#N)c([14*])n1', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CN'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C#N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(C#N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]CN', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
COC(c1ccc(Cl)cc1)C(C)NC(=O)c1c(C)cc(C)[nH]c1=O | {
"ESOL (logS)": -7.357964200000001,
"LogP": 3.1511400000000007,
"Molecular Weight": 348.8300000000001,
"QED": 0.8714971602604116
} | C18H21ClN2O3 | ['[3*]OC', '[4*]C([8*])C([4*])C', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C([4*])C', ['3', '4']], ['[4*]C([8*])C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']], ['[4*]C([8*])C([4*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCNC(=O)C(C)OC(=O)c1ccc2nc(C)c(C)nc2c1 | {
"ESOL (logS)": -6.559740800000001,
"LogP": 2.3181400000000005,
"Molecular Weight": 315.37300000000005,
"QED": 0.8563859685925043
} | C17H21N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1', ['6', '16']]] |
COc1ccccc1C(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -6.407892200000001,
"LogP": 3.591300000000002,
"Molecular Weight": 238.286,
"QED": 0.6006950368606063
} | C16H14O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1ccc(NC(=O)CSc2nnc(C)n2C)c(Cl)c1 | {
"ESOL (logS)": -6.105190200000001,
"LogP": 2.8161400000000008,
"Molecular Weight": 310.81000000000006,
"QED": 0.8822143095599055
} | C13H15ClN4OS | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)n1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)n1C', ['11', '14']]] |
CC(C)(C)C(=O)NCc1nc(-c2cc3ccccc3o2)no1 | {
"ESOL (logS)": -5.501259000000001,
"LogP": 3.145100000000001,
"Molecular Weight": 299.33000000000004,
"QED": 0.8031230220800558
} | C16H17N3O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2o1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
Cc1ccc(S(=O)(=O)/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 | {
"ESOL (logS)": -9.713371200000001,
"LogP": 4.356220000000003,
"Molecular Weight": 497.57300000000015,
"QED": 0.5461324284693454
} | C24H20FN3O4S2 | ['[10*]N1C(=O)C([13*])S/C1=N\\S(=O)(=O)c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C([13*])S/C1=N\\S(=O)(=O)c1ccc(C)cc1', ['8', '13']], ['[10*]N1C(=O)C([13*])S/C1=N\\S(=O)(=O)c1ccc(C)cc1', '[16*]c1ccccc1', ['10', '16']]] |
CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C | {
"ESOL (logS)": -6.727096,
"LogP": 0.1609999999999998,
"Molecular Weight": 365.4300000000001,
"QED": 0.3473784011983357
} | C18H27N3O5 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])[C@H](CO)C(=O)NO', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H]([8*])[C@H](CO)C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([8*])[C@H](CO)C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)c1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -9.320212000000001,
"LogP": 3.5424000000000015,
"Molecular Weight": 397.5000000000001,
"QED": 0.5695882277454598
} | C21H23N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[3*]OC(=S)N[5*]', '[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]OC(=S)N[5*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[3*]OC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
C(#Cc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)CCN1CCCCC1 | {
"ESOL (logS)": -10.014126000000005,
"LogP": 5.368800000000006,
"Molecular Weight": 400.61000000000035,
"QED": 0.6016826525340779
} | C28H36N2 | ['[4*]CCC#Cc1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC#Cc1ccc([16*])cc1', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[4*]CCC#Cc1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(Nc2ncccc2C(=O)Nc2cnn(C)c2)cc1 | {
"ESOL (logS)": -7.8658856,
"LogP": 3.2097000000000016,
"Molecular Weight": 337.38300000000004,
"QED": 0.7217319676406613
} | C18H19N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]... |
CCCCN(c1nc2cc(NC(N)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | {
"ESOL (logS)": -12.404681000000004,
"LogP": 5.533200000000004,
"Molecular Weight": 496.57500000000016,
"QED": 0.2436144467920992
} | C27H28N8O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[1*]C(N)=O', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nnn[nH]1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']],... |
CC(=O)Nc1ccc(NC(=O)CCC(=O)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -8.482090600000001,
"LogP": 3.8634400000000033,
"Molecular Weight": 338.40700000000004,
"QED": 0.7853272457118515
} | C20H22N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
O=C(CCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO | {
"ESOL (logS)": -7.6822656,
"LogP": 1.1138,
"Molecular Weight": 303.31800000000004,
"QED": 0.251794115840646
} | C15H17N3O4 | ['[4*]CCCCC(=O)NO', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCC(=O)Nc1ccc(C(=O)CSc2ncc3ccccn23)cc1 | {
"ESOL (logS)": -8.292818,
"LogP": 3.6578000000000017,
"Molecular Weight": 339.41999999999996,
"QED": 0.549795608986564
} | C18H17N3O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncc2ccccn12'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncc2ccccn12', ['11', '14']]] |
CC(NC(=O)N1CCc2sccc2C1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.189414000000001,
"LogP": 3.4533000000000023,
"Molecular Weight": 326.425,
"QED": 0.7574986314492024
} | C17H18N4OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2sccc2C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
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