444020
  -OEChem-10051720443D

 39 39  0     1  0  0  0  0  0999 V2000
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   -3.3119    0.6441   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -3.0665    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -2.0680   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.3960    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.3792   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.2568    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.8626   -0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.1633    0.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2727   -0.8397    0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    0.5962    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.1966    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9483   -1.7615    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9864   -1.2337   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6686    2.5564    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.0432   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.0763   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.5526    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.2635    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.5607    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.2800    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.1746    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.8855    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -1.3049   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.5253    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    3.0048   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.8253   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.0157   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    1.6326   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.4393   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -3.6137    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -1.7082   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -1.0909   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.5780   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.4723    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -1.5895    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    4.2722    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.3444   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.1107    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 15  1  0  0  0  0
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 10 19  1  0  0  0  0
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 15 26  1  0  0  0  0
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 17 33  1  0  0  0  0
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 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
FZNCGRZWXLXZSZ-CIQUZCHMSA-N

> <FORMULA>
C10H21NO7

> <MOLECULAR_WEIGHT>
267.2762

> <EXACT_MASS>
267.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8199148815766724

> <JCHEM_AVERAGE_POLARIZABILITY>
26.021802560990583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-4.852786626333334

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.2652097476634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45583891661365

> <JCHEM_PKA_STRONGEST_BASIC>
7.658290741647422

> <JCHEM_POLAR_SURFACE_AREA>
153.64000000000001

> <JCHEM_REFRACTIVITY>
59.546700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$