44580555
  -OEChem-04231911193D

 47 49  0     1  0  0  0  0  0999 V2000
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    2.8795   -0.6671    0.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    3.2457   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.2885   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    1.9997    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -1.9265    1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    2.8858   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.8422   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9706    1.0859   -0.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0756    1.4396    0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -0.4209   -0.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1825   -0.0827    0.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8630   -1.1713   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.5121    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -0.8387    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.1946   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.5291    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.8850   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.1416    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.5523   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -0.0648    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.2705    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.4085    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    2.2621    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.5831    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    1.9184    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    1.6900   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    1.5112   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.8523    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.8334   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.4969   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1796    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -0.1201    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.9246   -2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    3.4130   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.0534    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    1.6302   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -2.4652   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -3.6795   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.7775    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -2.0133    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -2.1776    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.5555    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -1.4393    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.3007    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509    0.3028   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7606    2.4703   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O)C=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
ODQAIMBPQWETBE-FQBWVUSXSA-N

> <FORMULA>
C19H21ClO6

> <MOLECULAR_WEIGHT>
380.82

> <EXACT_MASS>
380.1026661

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48794632191151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.6081982926666671

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.569206216471652

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11036739932263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
95.69920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$