104904
  -OEChem-10051720403D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7153   -2.6868    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.0358    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -0.7751   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.9646   -0.7023 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5055    0.8525    0.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9291   -0.1200   -0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4383   -0.3724    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8103    0.6192    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -0.0342    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.4329   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -1.6664    0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4907    2.2781   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.0871    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4247   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7586    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.0243   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.5314    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.0059    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.5721    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.6035    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -1.0118    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.4286   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.2840   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.0394    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.3055   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    2.5636   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    3.0471   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -3.4745   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.6366    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.6468   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    2.3295    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1

> <INCHI_KEY>
QIQNNBXHAYSQRY-UYXSQOIJSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.2469

> <EXACT_MASS>
199.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909476069286751

> <JCHEM_AVERAGE_POLARIZABILITY>
21.05056695393011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2131918396666671

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.595410093108798

> <JCHEM_PKA_STRONGEST_BASIC>
9.0392885149116

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
51.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$