145815
  -OEChem-10051719503D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.8849   -1.5237    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.6801   -1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    0.1297    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    1.8080   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.5963   -1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.6331    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.7687    0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9683    0.1008   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.5217    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.1186   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.6059    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.0353    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.0630    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.8589   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.8010   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    1.8949   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.5469   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.7872   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.7770   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -2.3589    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
ZDXPYRJPNDTMRX-GSVOUGTGSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004836621149171272

> <JCHEM_AVERAGE_POLARIZABILITY>
13.589490382414553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133405103188

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24489083303041

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.14714261629068

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619392574

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.109899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$