736104
  -OEChem-10051720393D

 29 29  0     1  0  0  0  0  0999 V2000
    0.2470    0.3325    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -2.0805   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.8693    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.9525    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.0641   -0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3371   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6319    0.3539    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    1.0534    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    1.2261   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.8530    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.9425   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.6311    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    0.6964   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.2815    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    0.0457   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.9432   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.8498    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.1052    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    2.0798    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7466   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    1.4636   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    2.1686   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7329   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.9041    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.4636   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -2.0520    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3085   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -1.4500   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.8806   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
TYRGLVWXHJRKMT-QMMMGPOBSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994368580885709

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5016401514218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5838995416666668

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.978750819899178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509435139042835

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
56.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$