65249
  -OEChem-10051719533D

 19 18  0     1  0  0  0  0  0999 V2000
    1.0400   -2.0465   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.1581    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.8820   -1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.0525    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.1675   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.0783    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7611   -1.5603    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    0.7038   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.2116    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    0.5097   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    0.3056    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.1309    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.7310    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.2964   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.3654   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.5459   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -0.1624   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.9923   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.6457    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  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
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999592860208352

> <JCHEM_AVERAGE_POLARIZABILITY>
13.426636456180455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.8067746783333332

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.997357799160712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.611000903600003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0355996977858735

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
31.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$