17754207
  -OEChem-10051720053D

 27 27  0     1  0  0  0  0  0999 V2000
    0.3970    2.7663   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -0.2776   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -1.5856   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -1.5028    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    1.2352    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -2.3530    0.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    0.7662    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.4953    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.5237   -0.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8950    1.5096   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -0.7855    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -1.0520    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    1.2433   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.0376   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.9452   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.1450    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.8011    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.8894   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -1.5768    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    2.0343   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.1374   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    2.2333    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.0835    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -2.5529    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    3.3329   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.5420   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -2.5301   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC(N)=C(O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
OIXIYIGKZVEKPI-LURJTMIESA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.2026

> <EXACT_MASS>
212.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009256616256637522

> <JCHEM_AVERAGE_POLARIZABILITY>
20.414885049977542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.6656729081235477

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.99355012538043

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9890627681116749

> <JCHEM_PKA_STRONGEST_BASIC>
9.048292414400718

> <JCHEM_POLAR_SURFACE_AREA>
129.8

> <JCHEM_REFRACTIVITY>
53.778500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$