9823886
  -OEChem-10051722583D

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    1.7210   -0.7244    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -3.0589   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    3.6945   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5634   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.2568   -0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5042   -1.6336   -1.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8980   -1.5047    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    0.1942   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.1309   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.7262    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.4264    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -1.0677   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.2442    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -0.1843   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.5978   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    0.3125   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    0.8262    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    0.2379   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.6690   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.5900    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    1.0415    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    0.4529    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.1383    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    0.8547    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    2.1208   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.2172    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    2.6473   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.1037    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.9254   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.2412   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6002   -1.2907    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    0.9110   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.4385   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.3827   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.0813    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -3.3522   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5571   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5013   -0.0774   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZQDWKCNBOELAI-KSFYIVLOSA-N/SDF?record_type=3d

> <SMILES>
O[C@@H]1[C@@H](CC2=CC=CC=C2)COC2=CC(=CC=C12)C1=CC(=CC=C1C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1

> <INCHI_KEY>
NZQDWKCNBOELAI-KSFYIVLOSA-N

> <FORMULA>
C24H19F3O4

> <MOLECULAR_WEIGHT>
428.407

> <EXACT_MASS>
428.123543581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91839475475995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]-4-(trifluoromethyl)benzoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.236779597333334

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.89094615691431

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.646516949674743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.290160619802342

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
109.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]-4-(trifluoromethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$