7314
  -OEChem-02242116263D

 46 46  0     1  0  0  0  0  0999 V2000
    1.3505    0.7244    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.1519   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.9272   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.6076   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.5335   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.2647   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.7364    1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.9909    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4434    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9835    0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    1.0881   -1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.8861   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6042   -0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5191   -1.1827   -0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.9118   -0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3606   -0.6994    0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479    1.2578    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9893   -0.7402    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8649    0.1694   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507    2.7620    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.9686    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1128    0.7506    0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8791   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.6979   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.0774    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.9190   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.2931    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -1.1392    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    0.8145    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.1665    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.3616   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.6418    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    3.2441    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    3.2396    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.0511    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.5418   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.8945   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.4773   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2942   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3425   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    0.8927   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -3.0601    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.6003    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.6823    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -3.6264    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    1.7099   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  1  0  0  0  0
 11 46  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHI_KEY>
JYTUSYBCFIZPBE-AMTLMPIISA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.296

> <EXACT_MASS>
358.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998296999986234

> <JCHEM_AVERAGE_POLARIZABILITY>
31.745973023207767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <JCHEM_LOGP>
-5.180579956333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5247961073479206

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.6843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$