5289587
  -OEChem-10051720423D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.3827   -3.0924    0.2326 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.2922   -0.7904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.2285    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.2837   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.7287   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -2.0044    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    1.0119   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    1.2714    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.4757   -0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -1.1020   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1256   -0.7884    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8112    0.1762   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9175    0.0495    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6256    0.9713   -0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442    0.4972    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    0.8795   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.2596   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.2905   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.2301   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.0729   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.0547    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.3239    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -0.2749    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -1.8127   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.2617    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -0.0745   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.5363    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.9432   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.1276    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.3532    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.1876   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -1.7990    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.5574   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    3.0600   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.5513    3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    3.3938   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.8709    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -0.4708    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 26  1  0  0  0  0
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 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 34  1  0  0  0  0
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 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1

> <INCHI_KEY>
OPIFSICVWOWJMJ-HAAGFXOZSA-N

> <FORMULA>
C14H15BrClNO6

> <MOLECULAR_WEIGHT>
408.629

> <EXACT_MASS>
406.977127571

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.250100384746883e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.944136190514655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8731716956666664

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193828657485126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199782396013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235180849

> <JCHEM_POLAR_SURFACE_AREA>
115.17

> <JCHEM_REFRACTIVITY>
83.69740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$