123913
  -OEChem-12102011553D

 27 26  0     1  0  0  0  0  0999 V2000
   -0.3454    2.5385   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.9129    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.8587    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.6392    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    0.2007   -0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.4408   -1.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.3587   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.8272    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9693   -0.0951    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.3264   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    2.1805    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.5976    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -1.1943   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.1490   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.0248    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.0606    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.3454    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.8237   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.6210   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.3346   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -2.0950   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.4555   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    3.4252   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -2.0145   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.0623   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -0.4788   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -1.9958    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15990

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

> <INCHI_KEY>
PNMUAGGSDZXTHX-BYPYZUCNSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0670121700989742

> <JCHEM_AVERAGE_POLARIZABILITY>
19.221137308209975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-5.108983892176

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.526153450032684

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482776886796648

> <JCHEM_PKA_STRONGEST_BASIC>
8.139541739275442

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
45.913399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piprinhydrinate

> <JCHEM_VEBER_RULE>
0

$$$$