7048523
  -OEChem-10051719243D

 18 17  0     0  0  0  0  0  0999 V2000
    1.5982   -1.3559   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.8226    0.0535 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6126    1.3173   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.1096    0.0113 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0595    0.5062   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8261    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.1362   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.5051   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    0.0607    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    1.1308    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.1595   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.4694   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.4185    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.1030   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.2041    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    0.7693    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.4656   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.5133    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB00855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1252778564823368

> <JCHEM_AVERAGE_POLARIZABILITY>
12.548276397155476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-4-oxopentanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.2526454527438204

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.16711379434095

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05315163889855

> <JCHEM_PKA_STRONGEST_BASIC>
7.835220055702812

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.447799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$