49852385
  -OEChem-10051719493D

 20 20  0     1  0  0  0  0  0999 V2000
    2.3001   -1.0746   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    0.5487    0.5646 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3381   -0.7938   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.4809    1.6297 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3338   -0.9445    0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8398   -0.6031    0.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5870    0.2161   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.8643    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.4856   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.8163    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.0343   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.7778   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.1316    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -2.3120    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -1.7615    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.7822    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.1519    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    2.3079   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    2.8655    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -0.9163   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB02124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C=CC=C(C(O)=O)[C@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

> <INCHI_KEY>
XBTXTLKLSHACSS-WDSKDSINSA-N

> <FORMULA>
C7H9NO3

> <MOLECULAR_WEIGHT>
155.1513

> <EXACT_MASS>
155.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0037991010450441087

> <JCHEM_AVERAGE_POLARIZABILITY>
14.61455703862287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.141823812271412

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.168274002586475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539749796930947

> <JCHEM_PKA_STRONGEST_BASIC>
9.384725193804872

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
40.2189

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$