smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1noc2ccccc12 | {
"ESOL (logS)": -8.2146848,
"LogP": 2.274499999999999,
"Molecular Weight": 337.3790000000001,
"QED": 0.7160244605509334
} | C19H19N3O3 | ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)CSc1nnc(-c2ccccc2SC)o1 | {
"ESOL (logS)": -7.704111000000001,
"LogP": 3.1137000000000015,
"Molecular Weight": 310.40000000000003,
"QED": 0.5996370059977324
} | C13H14N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COCC(=O)NC(C)c1nc(-c2ccc(Br)cc2)c[nH]1 | {
"ESOL (logS)": -6.984435,
"LogP": 2.6628000000000007,
"Molecular Weight": 338.205,
"QED": 0.8808219139662553
} | C14H16BrN3O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COCCNC(=O)CCN1C(=O)COc2ccccc21 | {
"ESOL (logS)": -6.031270599999999,
"LogP": 0.5647000000000004,
"Molecular Weight": 278.308,
"QED": 0.7722842569712829
} | C14H18N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CCN1C(=O)COc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCn1nnc(CO)c1-c1ccccc1Br | {
"ESOL (logS)": -4.8777482,
"LogP": 2.2198,
"Molecular Weight": 282.14099999999996,
"QED": 0.9387096208705326
} | C11H12BrN3O | ['[8*]CC', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccccc1Br'] | [['[8*]CC', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1Br', ['14', '16']]] |
Cc1ccc(-c2noc(Cn3ccc(=O)c4ccccc43)n2)cc1F | {
"ESOL (logS)": -6.043907200000001,
"LogP": 3.547320000000002,
"Molecular Weight": 335.3380000000001,
"QED": 0.5743654447747253
} | C19H14FN3O2 | ['[16*]c1ccc(C)c(F)c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1ccc(=O)c2ccccc21'] | [['[8*]C[8*]', '[9*]n1ccc(=O)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)c(F)c1', ['14', '16']]] |
COCCN1C[C@H](C(=O)Oc2ccc(C)cc2C)CC1=O | {
"ESOL (logS)": -6.1557076,
"LogP": 1.70374,
"Molecular Weight": 291.34700000000004,
"QED": 0.6118996265198943
} | C16H21NO4 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1C[C@H]([15*])CC1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1C[C@H]([15*])CC1=O', ['8', '10']]] |
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1 | {
"ESOL (logS)": -4.234548800000001,
"LogP": 2.638300000000001,
"Molecular Weight": 255.22899999999998,
"QED": 0.7142772573077918
} | C14H9NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CN(C)c1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -7.483073400000002,
"LogP": 4.186900000000003,
"Molecular Weight": 372.47200000000004,
"QED": 0.6890964786547912
} | C23H24N4O | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccnc([14*])n1', ['13', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COCCN1CCCC2(CCN(C(=O)C3(C#N)CCOCC3)C2)C1=O | {
"ESOL (logS)": -5.1368686000000015,
"LogP": 0.7942799999999999,
"Molecular Weight": 349.4310000000002,
"QED": 0.7494399995778392
} | C18H27N3O4 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[1*]C([6*])=O', '[15*]C1(C#N)CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCOCC1', ['6', '15']], ['[4*]CC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']]] |
O=C(CNC(=O)c1ccccc1Cl)NCc1ccc(F)cc1 | {
"ESOL (logS)": -6.855595200000001,
"LogP": 2.5253000000000005,
"Molecular Weight": 320.75100000000003,
"QED": 0.8891257500891182
} | C16H14ClFN2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1c(C)c2ccc(OS(N)(=O)=O)c(C)c2oc1=O | {
"ESOL (logS)": -3.4998437999999994,
"LogP": 1.30056,
"Molecular Weight": 283.30499999999995,
"QED": 0.8372729790587743
} | C12H13NO5S | ['[16*]c1ccc2c(C)c(C)c(=O)oc2c1C', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[16*]c1ccc2c(C)c(C)c(=O)oc2c1C', ['3', '16']]] |
COCCC1CN(C(=O)c2ccc(CCC(C)(C)O)cc2)CCO1 | {
"ESOL (logS)": -8.1983408,
"LogP": 2.2676,
"Molecular Weight": 335.4440000000001,
"QED": 0.8303294799681962
} | C19H29NO4 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CCC(C)(C)O'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1cnc(-c2cc(C(=O)O)ccn2)c1Br | {
"ESOL (logS)": -3.9629653999999994,
"LogP": 1.9427999999999999,
"Molecular Weight": 282.097,
"QED": 0.9135882713809389
} | C10H8BrN3O2 | ['[14*]c1ncn(C)c1Br', '[14*]c1cc([16*])ccn1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1ncn(C)c1Br', '[14*]c1cc([16*])ccn1', ['14', '14']]] |
Cc1c(Cl)cccc1NC(=O)c1cc(CN2CCOCC2)on1 | {
"ESOL (logS)": -6.200083800000002,
"LogP": 2.7209200000000004,
"Molecular Weight": 335.7910000000001,
"QED": 0.930112076269641
} | C16H18ClN3O3 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1ccc(N2Cc3ccc(N)cc3C2=O)cc1C | {
"ESOL (logS)": -3.8653706000000003,
"LogP": 3.0460400000000005,
"Molecular Weight": 252.317,
"QED": 0.7928220922736158
} | C16H16N2O | ['[16*]c1ccc(C)c(C)c1', '[10*]N1Cc2ccc(N)cc2C1=O'] | [['[10*]N1Cc2ccc(N)cc2C1=O', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
CCOc1ncccc1C(=O)NC1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -5.573400200000001,
"LogP": 0.6340999999999997,
"Molecular Weight": 327.4060000000001,
"QED": 0.8569237376436881
} | C14H21N3O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Cc1cnc(N2CCC3(CC2)C(c2ccccc2)CC(=O)N3C)nc1 | {
"ESOL (logS)": -4.8869714,
"LogP": 2.769920000000001,
"Molecular Weight": 336.4390000000001,
"QED": 0.8460606192864304
} | C20H24N4O | ['[14*]c1ncc(C)cn1', '[5*]N1CCC2(CC1)C([15*])CC(=O)N2C', '[16*]c1ccccc1'] | [['[5*]N1CCC2(CC1)C([15*])CC(=O)N2C', '[14*]c1ncc(C)cn1', ['5', '14']], ['[5*]N1CCC2(CC1)C([15*])CC(=O)N2C', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccn(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1 | {
"ESOL (logS)": -6.814413800000001,
"LogP": 2.61282,
"Molecular Weight": 456.50600000000014,
"QED": 0.375541429504176
} | C25H24N6O3 | ['[9*]n1ccc(C)n1', '[16*]c1c[nH]c2c([16*])ccnc12', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2c([16*])ccnc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1ccc(C)n1', '[16*]c1c[nH]c2c([16*])ccnc12', ['9', '16']]] |
CCCn1c(=NC(=O)CSc2ccncc2)[nH]c2ccccc21 | {
"ESOL (logS)": -7.120055000000002,
"LogP": 2.9940000000000007,
"Molecular Weight": 326.42500000000007,
"QED": 0.733198313596089
} | C17H18N4OS | ['[8*]CCC', '[4*]CC(=O)N=c1[nH]c2ccccc2n1[9*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[4*]CC(=O)N=c1[nH]c2ccccc2n1[9*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[4*]CC(=O)N=c1[nH]c2ccccc2n1[9*]', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
CCc1ccc(C(C)(C)CNC(=O)NCC2(O)CCOCC2)cc1 | {
"ESOL (logS)": -7.449051,
"LogP": 2.3672999999999993,
"Molecular Weight": 334.4600000000001,
"QED": 0.7478512757364526
} | C19H30N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccc([16*])cc1', ['... |
CCOc1cc(/C=C2\N=C(SC(C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O | {
"ESOL (logS)": -10.484521800000003,
"LogP": 3.7430000000000025,
"Molecular Weight": 477.48900000000015,
"QED": 0.5600682283138472
} | C22H21F2N3O5S | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1N=C(S[11*])N([10*])C1=O', '[4*]C(C)C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C(N)=O', '[7*]=C1N=C(S[11*])N([10*])C1=O', ['4', '11']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1N=C(S[11*])N([10*])C1=O', ['7', '7']], ['[7*]=C1N=C(S[11*])N([10*])C1... |
Nc1nc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n[nH]1 | {
"ESOL (logS)": -5.895251000000001,
"LogP": 2.6695,
"Molecular Weight": 334.4300000000001,
"QED": 0.7063027767944108
} | C13H14N6OS2 | ['[14*]c1n[nH]c(N)n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cc2c(s1)CCCC2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cc2c(s1)CCCC2', ['14', '14']]] |
COc1cc2c(Cc3ccc4cccc(OCC(N)=O)c4n3)cnc(C3CC3)c2cc1OC | {
"ESOL (logS)": -10.651193600000003,
"LogP": 4.132500000000002,
"Molecular Weight": 443.50300000000027,
"QED": 0.4398019386944611
} | C26H25N3O4 | ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', '[8*]C[8*]', '[14*]c1ccc2cccc([16*])c2n1', '[3*]O[3*]', '[4*]CC(N)=O', '[15*]C1CC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ccc2cccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[8*]C[8*]', '[14*]c1ccc2cccc([16*])c2n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1n... |
O=C(CC1CCCN1Cc1cncs1)c1ccccc1 | {
"ESOL (logS)": -7.181395000000002,
"LogP": 3.3805000000000023,
"Molecular Weight": 286.40000000000003,
"QED": 0.7900326532544014
} | C16H18N2OS | ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1cncs1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']]] |
CC(C)(C)CCNC(=O)c1ccc(-n2ccnc2)nc1 | {
"ESOL (logS)": -5.6915614,
"LogP": 2.4333,
"Molecular Weight": 272.35200000000003,
"QED": 0.929565754279227
} | C15H20N4O | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(Nc1ccccc1F)N1CCCC(C(=O)N2CCC(O)C2)C1 | {
"ESOL (logS)": -4.116913800000001,
"LogP": 1.6627999999999998,
"Molecular Weight": 335.3790000000001,
"QED": 0.8633068160883582
} | C17H22FN3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCC(O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(O)C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1)N1CCS(=O)(=O)CC1 | {
"ESOL (logS)": -5.7408718,
"LogP": 1.1696,
"Molecular Weight": 570.6490000000001,
"QED": 0.45795513389543385
} | C26H26N4O7S2 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCS(=O)(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCS(=O)(=O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCN(CC)c1ccc(C(=O)NNC(=O)c2cccn2C)cc1 | {
"ESOL (logS)": -6.3192548,
"LogP": 1.9460999999999997,
"Molecular Weight": 314.389,
"QED": 0.8290487436626242
} | C17H22N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NNC([6*])=O', '[14*]c1cccn1C'] | [['[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']], ['[6*]C(=O)NNC([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(CNc2cc3c(cc2Cl)NC(=O)CO3)cs1 | {
"ESOL (logS)": -5.4388132,
"LogP": 3.0479200000000004,
"Molecular Weight": 309.778,
"QED": 0.9144643017842297
} | C13H12ClN3O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)NC(=O)CO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)NC(=O)CO2', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCCCS(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1 | {
"ESOL (logS)": -8.2158184,
"LogP": 2.2062,
"Molecular Weight": 344.502,
"QED": 0.8245160215902356
} | C15H24N2O3S2 | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COCC(C)(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.035987199999999,
"LogP": 1.716399999999999,
"Molecular Weight": 281.396,
"QED": 0.8064324492988796
} | C16H27NO3 | ['[3*]OC', '[4*]CC(C)(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC(C)(O)C[4*]', ['3', '4']], ['[4*]CC(C)(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
CC1(C)C(=O)C2(C(=O)NCc3ccc(F)cc3)CCC1C2 | {
"ESOL (logS)": -5.443469,
"LogP": 2.8373000000000017,
"Molecular Weight": 289.35,
"QED": 0.8697377710822415
} | C17H20FNO2 | ['[15*]C12CCC(C1)C(C)(C)C2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(C(NC(=O)c2cc(C3CC3)on2)C2CC2)cc1 | {
"ESOL (logS)": -7.470651600000002,
"LogP": 3.741520000000002,
"Molecular Weight": 296.37000000000006,
"QED": 0.9140620018666789
} | C18H20N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)C(NC(=O)c1ccsc1)C(C)(C)C | {
"ESOL (logS)": -4.6144298,
"LogP": 2.0656,
"Molecular Weight": 255.339,
"QED": 0.8411388466644683
} | C12H17NO3S | ['[3*]OC', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C([4*])C(C)(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CNC(=O)c1cc(NC(=O)CNC(=O)OC)ccc1Cl | {
"ESOL (logS)": -4.8225098,
"LogP": 0.9940999999999998,
"Molecular Weight": 299.71399999999994,
"QED": 0.7723142601277914
} | C12H14ClN3O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', [... |
CCC(C)NC(=O)CNc1ccc(C(=O)OC)cc1 | {
"ESOL (logS)": -6.656688999999999,
"LogP": 1.7997999999999996,
"Molecular Weight": 264.325,
"QED": 0.7687996058710836
} | C14H20N2O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(-c2ccsc2)ccc1C(=O)N(C)CC(=O)N1CCCC1 | {
"ESOL (logS)": -6.437542000000001,
"LogP": 2.812920000000001,
"Molecular Weight": 343.45200000000017,
"QED": 0.8576758052407609
} | C18H21N3O2S | ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1', ['14', '16']]] |
O=C1C=Cc2cccc3ccc(-c4ccco4)c1c23 | {
"ESOL (logS)": -4.689702000000001,
"LogP": 4.309300000000002,
"Molecular Weight": 246.265,
"QED": 0.6400775461996663
} | C17H10O2 | ['[16*]c1ccc2cccc3c2c1C(=O)C=C3', '[14*]c1ccco1'] | [['[14*]c1ccco1', '[16*]c1ccc2cccc3c2c1C(=O)C=C3', ['14', '16']]] |
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | {
"ESOL (logS)": -21.89595819999998,
"LogP": -4.185000000000026,
"Molecular Weight": 1026.2109999999996,
"QED": 0.022593647802115892
} | C47H75N15O11 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N1CCC[C@H]1[13... |
c1[nH]nc2c1CC1NCCC[C@@H]1C2 | {
"ESOL (logS)": -1.2271511999999993,
"LogP": 0.8764999999999998,
"Molecular Weight": 177.25099999999995,
"QED": 0.6172515048126633
} | C10H15N3 | ['c1[nH]nc2c1CC1NCCC[C@@H]1C2'] | [] |
CCOc1ccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)cc1 | {
"ESOL (logS)": -7.9100524000000005,
"LogP": 2.0882199999999997,
"Molecular Weight": 360.3990000000001,
"QED": 0.6381693212150992
} | C15H16N6O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14... |
Cc1csc(C(C)(C)NC(=O)Cc2coc(-c3cccs3)n2)n1 | {
"ESOL (logS)": -7.602355600000002,
"LogP": 3.7620200000000024,
"Molecular Weight": 347.465,
"QED": 0.7628492166519715
} | C16H17N3O2S2 | ['[14*]c1nc(C)cs1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)cs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -9.719566200000003,
"LogP": 4.847800000000004,
"Molecular Weight": 427.33100000000013,
"QED": 0.5726998054887765
} | C23H20Cl2N2O2 | ['Cl', '[10*]N1C(=O)c2ccccc2C1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1 | {
"ESOL (logS)": -4.7392982,
"LogP": 2.8209,
"Molecular Weight": 339.37600000000003,
"QED": 0.43438628015239805
} | C17H13N3O3S | ['[3*]OC', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[14*]c1[nH]nc2c1Cc1c([16*])cccc1-2', '[16*]c1ccsc1'] | [['[1*]C(=O)C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1[nH]nc2c1Cc1c([16*])cccc1-2', ['5', '16']], ['[14*]c1[nH]nc2c1Cc1c([16*])cccc1-2', '[16*]c1ccsc1', ['14', '16']]] |
CCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C#N)cn1 | {
"ESOL (logS)": -5.693370600000001,
"LogP": 2.2162800000000002,
"Molecular Weight": 305.341,
"QED": 0.7984417493336821
} | C17H15N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[14*]c1ccc(C#N)cn1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
O=C(Nc1ccc(-n2cccn2)cc1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.795300000000001,
"LogP": 3.402800000000002,
"Molecular Weight": 299.28000000000003,
"QED": 0.8054068960041786
} | C16H11F2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCC(=O)c1ccc2c(c1)N(C)C(=O)CC(C)(C)O2 | {
"ESOL (logS)": -4.5082062,
"LogP": 2.8032000000000012,
"Molecular Weight": 261.32099999999997,
"QED": 0.7689892915833512
} | C15H19NO3 | ['[6*]C(=O)CC', '[16*]c1ccc2c(c1)N(C)C(=O)CC(C)(C)O2'] | [['[6*]C(=O)CC', '[16*]c1ccc2c(c1)N(C)C(=O)CC(C)(C)O2', ['6', '16']]] |
CO[C@@H]1CCCC[C@H]1NC(=O)N(C)CCN1CCOCC1 | {
"ESOL (logS)": -5.6444610000000015,
"LogP": 0.9176000000000015,
"Molecular Weight": 299.4150000000001,
"QED": 0.8199877501356947
} | C15H29N3O3 | ['[3*]OC', '[15*][C@@H]1CCCC[C@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@@H]1CCCC[C@H]1[15*]', ['3', '15']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1[15*]', ['5', '15']]] |
N=C(N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1 | {
"ESOL (logS)": -8.579867100000001,
"LogP": 1.5139700000000007,
"Molecular Weight": 407.4300000000001,
"QED": 0.2460052954128933
} | C21H21N5O4 | ['[14*]c1cc2cc(C(=N)N)ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C(=N)N)ccc2[nH]1', ['6', '14']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N3CCCCC3)cc2)cc1 | {
"ESOL (logS)": -10.903695600000004,
"LogP": 5.376420000000006,
"Molecular Weight": 434.6050000000003,
"QED": 0.501468245669957
} | C26H30N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 | {
"ESOL (logS)": -18.754105200000005,
"LogP": 1.2787000000000053,
"Molecular Weight": 735.891,
"QED": 0.11102522402799449
} | C36H53N11O6 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])[C@@H](C)CC', '[9*]n1cc([14*])nn1', '[8*]C[C@@H]([8*])N', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([8*])[C@@H](C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[... |
CCC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)NC)C2)cc1 | {
"ESOL (logS)": -5.466790799999999,
"LogP": 1.6332999999999998,
"Molecular Weight": 317.38899999999995,
"QED": 0.8857829320887761
} | C17H23N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(C)OC(=O)NCCCCCNC1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -11.765623800000004,
"LogP": 3.978100000000003,
"Molecular Weight": 389.5840000000001,
"QED": 0.5945147516971666
} | C23H39N3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]... |
COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccncc2)C3)cc1 | {
"ESOL (logS)": -5.6726866000000005,
"LogP": 2.8328000000000015,
"Molecular Weight": 337.423,
"QED": 0.8639313296373523
} | C20H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN([5*])C2', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN([5*])C2', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC2(CC1)CN([5*])C2', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C1/C(=C/c2ccc(Cl)cc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.688882400000002,
"LogP": 7.519100000000003,
"Molecular Weight": 435.13700000000017,
"QED": 0.3815835697837599
} | C21H11Cl4NO | ['[7*]=C1C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21', '[7*]=Cc1ccc(Cl)cc1Cl'] | [['[7*]=C1C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']]] |
C=CCNC(=O)Nc1ccc(NC(=O)COCC)cc1 | {
"ESOL (logS)": -7.5839418,
"LogP": 1.9690999999999999,
"Molecular Weight": 277.32399999999996,
"QED": 0.666580313960182
} | C14H19N3O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]',... |
O=C1c2ccccc2-c2nc3nc(-c4ccccc4)cn3nc21 | {
"ESOL (logS)": -3.9911920000000016,
"LogP": 3.0027000000000017,
"Molecular Weight": 298.305,
"QED": 0.47711356542823363
} | C18H10N4O | ['[14*]c1cn2nc3c(nc2n1)-c1ccccc1C3=O', '[16*]c1ccccc1'] | [['[14*]c1cn2nc3c(nc2n1)-c1ccccc1C3=O', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -16.181056399999985,
"LogP": -3.462900000000017,
"Molecular Weight": 1007.2069999999993,
"QED": 0.04735359483354302
} | C43H66N12O12S2 | ['[8*][C@H](C)CC', '[13*][C@@H]1CSSCCC(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSCCC(=O)N[C@H]([13*])C(=O)N[C@... |
O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1 | {
"ESOL (logS)": -10.957511000000002,
"LogP": 2.3249000000000004,
"Molecular Weight": 448.52000000000015,
"QED": 0.5810875138462097
} | C21H25FN4O4S | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1',... |
Cc1cc2ncn(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2cc1C | {
"ESOL (logS)": -9.258071800000003,
"LogP": 4.243440000000003,
"Molecular Weight": 467.53300000000024,
"QED": 0.37432268223963994
} | C26H25N7O2 | ['[9*]n1cnc2cc(C)c(C)cc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc(C)c(C)cc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8',... |
Fc1cccc(F)c1C#Cc1cnc2ccccc2c1Cl | {
"ESOL (logS)": -4.508889400000001,
"LogP": 4.566200000000002,
"Molecular Weight": 299.707,
"QED": 0.5542918050902274
} | C17H8ClF2N | ['Fc1cccc(F)c1C#Cc1cnc2ccccc2c1Cl'] | [] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C... | {
"ESOL (logS)": -64.0204394999998,
"LogP": -11.434890000000175,
"Molecular Weight": 4122.970999999985,
"QED": 0.007284246714909682
} | C181H274N52O45S7 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]4CCCN4C(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)NCC(=... | [['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4... |
CNC(=O)[C@@H](C)NC(=O)Nc1cc(C(=O)NC2CC2)ccc1C | {
"ESOL (logS)": -5.772166,
"LogP": 1.1432200000000001,
"Molecular Weight": 318.37700000000007,
"QED": 0.6549565721881412
} | C16H22N4O3 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5... |
CN(C)c1cccc(F)c1-c1nc2ccc(N)cc2[nH]1 | {
"ESOL (logS)": -4.5667642,
"LogP": 3.0172,
"Molecular Weight": 270.3109999999999,
"QED": 0.7036802901792364
} | C15H15FN4 | ['[5*]N(C)C', '[16*]c1cccc(F)c1[16*]', '[14*]c1nc2ccc(N)cc2[nH]1'] | [['[5*]N(C)C', '[16*]c1cccc(F)c1[16*]', ['5', '16']], ['[14*]c1nc2ccc(N)cc2[nH]1', '[16*]c1cccc(F)c1[16*]', ['14', '16']]] |
Cc1nn(C(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1 | {
"ESOL (logS)": -7.411620600000002,
"LogP": 5.102140000000003,
"Molecular Weight": 387.3020000000001,
"QED": 0.6271257736167672
} | C18H15BrN2OS | ['[6*]C(=O)n1nc(C)c([16*])c1C', '[16*]c1ccc(Br)cc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[6*]C(=O)n1nc(C)c([16*])c1C', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[11*]S[11*]', '[6*]C(=O)n1nc(C)c([16*])c1C', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21 | {
"ESOL (logS)": -5.0767502,
"LogP": 2.2937400000000006,
"Molecular Weight": 317.37,
"QED": 0.7407617965952267
} | C15H15N3O3S | ['[3*]OC', '[16*]c1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21'] | [['[3*]OC', '[16*]c1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21', ['3', '16']]] |
CCc1noc(CC)c1CC(=O)NCc1ccc[nH]1 | {
"ESOL (logS)": -6.821646999999999,
"LogP": 1.9864,
"Molecular Weight": 261.32499999999993,
"QED": 0.8349689115244563
} | C14H19N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12 | {
"ESOL (logS)": -17.540025400000005,
"LogP": 8.180300000000004,
"Molecular Weight": 806.5219999999999,
"QED": 0.1000411334388744
} | C37H27BrCl2N4O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*]... |
Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1Br | {
"ESOL (logS)": -4.7054838000000005,
"LogP": 3.5112200000000025,
"Molecular Weight": 351.1959999999999,
"QED": 0.44143963739469577
} | C16H15BrO4 | ['[7*]=Cc1ccc(C)c(Br)c1', '[7*]=C1C(=O)OC2(CCCC2)OC1=O'] | [['[7*]=Cc1ccc(C)c(Br)c1', '[7*]=C1C(=O)OC2(CCCC2)OC1=O', ['7', '7']]] |
Cc1cc2c(SCC(=O)N3CCOCC3)ncnc2s1 | {
"ESOL (logS)": -4.8112698,
"LogP": 1.95062,
"Molecular Weight": 309.416,
"QED": 0.6405776018661797
} | C13H15N3O2S2 | ['[14*]c1ncnc2sc(C)cc12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)cc12', ['11', '14']]] |
NC(=O)C1CCN(c2nccc(Cl)c2N)CC1 | {
"ESOL (logS)": -3.145177199999999,
"LogP": 1.0188999999999995,
"Molecular Weight": 254.721,
"QED": 0.8251798512277271
} | C11H15ClN4O | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[14*]c1nccc(Cl)c1N'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nccc(Cl)c1N', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.783654200000003,
"LogP": 4.068100000000003,
"Molecular Weight": 429.4760000000001,
"QED": 0.43774691954011014
} | C25H23N3O4 | ['[1*]C(=O)C/C(C)=N/NC(=O)C([8*])[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C/C(C)=N/NC(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C/C(C)=N/NC(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C/C(C)=N/NC(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1occc1C(=O)O/N=C(\N)c1ccccc1 | {
"ESOL (logS)": -4.5455016,
"LogP": 2.06532,
"Molecular Weight": 244.25,
"QED": 0.38776250783375443
} | C13H12N2O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccccc1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CC[C@@H](c1ccccc1)S(=O)(=O)Cc1c(C)noc1C | {
"ESOL (logS)": -7.210255800000001,
"LogP": 3.357540000000002,
"Molecular Weight": 293.388,
"QED": 0.8477976756728285
} | C15H19NO3S | ['[8*]CS(=O)(=O)[C@H]([8*])CC', '[16*]c1ccccc1', '[16*]c1c(C)noc1C'] | [['[8*]CS(=O)(=O)[C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[8*]CS(=O)(=O)[C@H]([8*])CC', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccc(Nc2cc(O)nc(O)n2)cc1Cl | {
"ESOL (logS)": -3.9861012000000007,
"LogP": 2.5932200000000005,
"Molecular Weight": 251.67300000000003,
"QED": 0.7646614590561374
} | C11H10ClN3O2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[14*]c1cc(O)nc(O)n1'] | [['[5*]N[5*]', '[14*]c1cc(O)nc(O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
COc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.745628400000001,
"LogP": 3.6208000000000027,
"Molecular Weight": 289.762,
"QED": 0.8601934261828618
} | C16H16ClNO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCOC(=O)c1cc(-c2c[nH]c3ccccc23)n[nH]1 | {
"ESOL (logS)": -5.0355784,
"LogP": 2.7347,
"Molecular Weight": 255.27700000000004,
"QED": 0.7067699139886402
} | C14H13N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
N#Cc1ccc(CNc2ccccc2OCC(F)F)o1 | {
"ESOL (logS)": -7.821786000000001,
"LogP": 3.407280000000002,
"Molecular Weight": 278.25800000000004,
"QED": 0.8793183097645147
} | C14H12F2N2O2 | ['[14*]c1ccc(C#N)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C#N)o1', ['8', '14']]] |
COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2sc(-c3ccc(-c4ccc(-c5cc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6s5)cc4)cc3)cc2[nH]1)C(C)C | {
"ESOL (logS)": -18.266898400000002,
"LogP": 9.143400000000003,
"Molecular Weight": 879.122,
"QED": 0.09970372541675951
} | C46H54N8O6S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@@H](C)C[C@H]1[13*]', '[14*]c1nc2sc([14*])cc2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2sc([14*])cc2[nH]1', '[5*]N1C[C@@H](C)C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@@H](C)C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@@H](C)C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']... |
O=C1CCC(=O)N1Cc1cc[n+](Cc2cccc(F)c2)cc1 | {
"ESOL (logS)": -5.664429999999999,
"LogP": 1.8104999999999998,
"Molecular Weight": 299.32500000000005,
"QED": 0.6380387960138587
} | C17H16FN2O2+ | ['[10*]N1C(=O)CCC1=O', '[8*]C[8*]', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[8*]C[n+]1ccc([16*])cc1', ['8', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1ccc(NC(=O)C2CCOc3ccccc32)cc1S(C)(=O)=O | {
"ESOL (logS)": -5.700695600000001,
"LogP": 2.9033200000000017,
"Molecular Weight": 345.4200000000001,
"QED": 0.9282700252996908
} | C18H19NO4S | ['[16*]c1ccc(C)c(S(C)(=O)=O)c1', '[5*]N[5*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']]] |
O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CCCCC1 | {
"ESOL (logS)": -5.3813194000000015,
"LogP": 2.5143000000000004,
"Molecular Weight": 322.7920000000002,
"QED": 0.9299219188621707
} | C16H19ClN2O3 | ['[1*]C(=O)CN1C(=O)COc2ccc(Cl)cc21', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(Cl)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Cl)c3)cc12 | {
"ESOL (logS)": -6.266638400000003,
"LogP": 4.568600000000003,
"Molecular Weight": 386.84200000000016,
"QED": 0.44631058416605845
} | C22H15ClN4O | ['[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', '[16*]c1cccnc1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', '[16*]c1cccc(Cl)c1', ['14', '16']], ['[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', '[16*]c1cccnc1', ['16', '16']]] |
CCCCCN1C(=O)C(C)(c2ccc3c(c2)OCO3)c2ccccc21 | {
"ESOL (logS)": -8.1166008,
"LogP": 4.258100000000003,
"Molecular Weight": 337.41900000000004,
"QED": 0.7654136212614133
} | C21H23NO3 | ['CCCCCN1C(=O)C(C)(c2ccc3c(c2)OCO3)c2ccccc21'] | [] |
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)[O-] | {
"ESOL (logS)": -7.2769648,
"LogP": 1.7170199999999998,
"Molecular Weight": 372.7810000000002,
"QED": 0.8324898901935419
} | C15H12ClFNO5S- | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', '[3*]O[3*]', '[4*]CC(=O)[O-]'] | [['[3*]O[3*]', '[4*]CC(=O)[O-]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']]] |
Nc1ccc2c(c1)N(C(=O)Cc1ccc(Cl)cc1)CCS2 | {
"ESOL (logS)": -5.303007800000002,
"LogP": 3.603600000000003,
"Molecular Weight": 318.82900000000006,
"QED": 0.8605044343862851
} | C16H15ClN2OS | ['[5*]N1CCSc2ccc(N)cc21', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCSc2ccc(N)cc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(NCCc1n[nH]c(-c2ccc(Cl)cc2)n1)C1CCC1 | {
"ESOL (logS)": -6.727499200000001,
"LogP": 2.5839,
"Molecular Weight": 304.7810000000002,
"QED": 0.8916583808158802
} | C15H17ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1ccc(C)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 | {
"ESOL (logS)": -8.368527000000004,
"LogP": 4.739580000000004,
"Molecular Weight": 350.41800000000006,
"QED": 0.7217262232001006
} | C21H22N2O3 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 | {
"ESOL (logS)": -4.779457400000001,
"LogP": 3.113100000000001,
"Molecular Weight": 316.16200000000003,
"QED": 0.7594760025403341
} | C13H10BrN5 | ['[14*]c1ncnc2cc(N)ncc12', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[5*]N[5*]', '[14*]c1ncnc2cc(N)ncc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CC(C)Oc1ncccc1NC(=O)NCC(C)(O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.885191000000001,
"LogP": 3.0371000000000006,
"Molecular Weight": 347.39000000000004,
"QED": 0.749914406712405
} | C18H22FN3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1', ['8... |
Cc1ccc(C(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)cc1 | {
"ESOL (logS)": -5.499448000000001,
"LogP": 3.689820000000002,
"Molecular Weight": 352.39700000000005,
"QED": 0.5598653520573798
} | C22H16N4O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccc3nccn3n2)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#Cc2ccc3nccn3n2)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1csc(N2CCCN(Cc3cnc4ncccn34)CC2)n1 | {
"ESOL (logS)": -5.0244666,
"LogP": 2.2065200000000003,
"Molecular Weight": 328.4450000000001,
"QED": 0.7376591065760625
} | C16H20N6S | ['[14*]c1nc(C)cs1', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc2ncccn12'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc2ncccn12', ['8', '14']]] |
CC(C)C[C@H](NC(=O)c1cccc(C(C)(C)C)c1)C(=O)NCC#N | {
"ESOL (logS)": -7.7366322,
"LogP": 2.7683800000000005,
"Molecular Weight": 329.4440000000001,
"QED": 0.7873760819621521
} | C19H27N3O2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(C)(C)C', '[5*]N[5*]', '[4*]CC#N'] | [['[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*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(=O)NCC(=O)Nc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -4.7635895999999995,
"LogP": 1.0359999999999998,
"Molecular Weight": 275.30799999999994,
"QED": 0.7668078801389544
} | C14H17N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']]] |
COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(F)cc32)c1C | {
"ESOL (logS)": -7.337295,
"LogP": 2.03002,
"Molecular Weight": 361.3520000000001,
"QED": 0.7264941412856242
} | C17H17F2N5O2 | ['[3*]OC', '[14*]c1ncnc([14*])c1C', '[8*]C[8*]', '[9*]n1cc([16*])c2ncc(F)cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCF'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc([14*])c1C', ['3', '14']], ['[4*]CCF', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ncc(F)cc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ncc(F)cc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncnc([14*])c1C', ['8', '14']]] |
Cc1c(C(=O)N[C@H]2CCCC[C@H]2OCCC(C)C)cnn1C | {
"ESOL (logS)": -7.6404142,
"LogP": 2.8322200000000013,
"Molecular Weight": 307.438,
"QED": 0.8789752882694764
} | C17H29N3O2 | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[3*]O[3*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']]] |
CCC(C)C(NC(=O)c1ccccc1)C(=O)NC1CCCC1 | {
"ESOL (logS)": -7.711628600000002,
"LogP": 2.8899000000000017,
"Molecular Weight": 302.4180000000002,
"QED": 0.8486421649573428
} | C18H26N2O2 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)Cn1ccnc(NCC[S@](C)=O)c1=O | {
"ESOL (logS)": -5.9141368,
"LogP": 0.6897,
"Molecular Weight": 257.359,
"QED": 0.8141319075180291
} | C11H19N3O2S | ['[8*]CC(C)C', '[9*]n1ccnc([14*])c1=O', '[5*]N[5*]', '[4*]CC[S@](C)=O'] | [['[4*]CC[S@](C)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[8*]CC(C)C', '[9*]n1ccnc([14*])c1=O', ['8', '9']]] |
Cc1cc(C(=O)CCC(=O)NC(C)CO)c(C)s1 | {
"ESOL (logS)": -6.7037184,
"LogP": 1.82484,
"Molecular Weight": 269.366,
"QED": 0.7742014924743915
} | C13H19NO3S | ['[16*]c1cc(C)sc1C', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']]] |
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