40473221
  -OEChem-10051719373D

 28 29  0     1  0  0  0  0  0999 V2000
    1.8792   -1.9950    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.0794    1.1803 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8542    1.1276   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.8257    0.5551 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.5233    0.7355   -0.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5918   -0.5877    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083   -0.0338   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6008   -0.0613   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.9305   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -1.4359    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.4274   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1363    1.8950    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.8085   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    1.7501   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.5955    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0425    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -0.1804   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.6609   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6194   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -0.6748   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -1.9975   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.0914    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -2.4722    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -2.0963   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.7256    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.8544    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    2.8576    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.8765    0.6345 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
  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
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  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
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB01525

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

> <INCHI_KEY>
PHMBVCPLDPDESM-FKSUSPILSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.2203

> <EXACT_MASS>
185.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012360181057130548

> <JCHEM_AVERAGE_POLARIZABILITY>
18.69649076860599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.0901585696393723

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871788470590884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4801822466094126

> <JCHEM_PKA_STRONGEST_BASIC>
9.69054450259908

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
46.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$