158397
  -OEChem-11191917223D

 23 23  0     1  0  0  0  0  0999 V2000
    2.5181    1.2041    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -2.2118    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    1.1765    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    0.8222   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.1246    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.8378   -0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.7748   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.1935   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.8778    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2551    1.0584   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -0.9981    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    0.4419    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.3152   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.1807   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.7692   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.2240    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8458   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.9724    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    2.1301   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.3112    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -2.7583   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -1.5844   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.0286    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C[C@H](N)C(O)=O)C(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
UUDAMDVQRQNNHZ-YFKPBYRVSA-N

> <FORMULA>
C7H10N2O4

> <MOLECULAR_WEIGHT>
186.1653

> <EXACT_MASS>
186.064056818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09537123175666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-hydroxy-5-methyl-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.3304423705782957

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1849377562248655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5563275588524164

> <JCHEM_PKA_STRONGEST_BASIC>
7.797126784714382

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
44.0024

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$