73284
  -OEChem-10051720143D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.5652   -1.5399   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.7780   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.5454    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -1.4777    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.1475   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.4571    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    0.0272    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.0582   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    0.5637   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.2645   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    1.5474    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.5340    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -1.0520    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.2815    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    0.3469   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.5553   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -1.0221   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.7365    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    0.0469    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03387

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(O)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)

> <INCHI_KEY>
QVIOSGUKMDGWNN-UHFFFAOYSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0138111415974242

> <JCHEM_AVERAGE_POLARIZABILITY>
13.215346584729208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[hydroxy(propan-2-yl)carbamoyl]formic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.07681686533333318

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.85179579331943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7851239677548043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.982965358946325

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
32.0895

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$