88064
  -OEChem-10051719573D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.6581    1.6062    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.1712   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.8964   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.2813    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.5287   -0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7258   -1.6586    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.2985   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.0272   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.0418    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.9478   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -2.2983    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.2858    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.2669    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.0719    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.6982    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.9972   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1755    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.1024    0.0589 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  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
KTHDTJVBEPMMGL-VKHMYHEASA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992257343919229

> <JCHEM_AVERAGE_POLARIZABILITY>
12.501187655687254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.7598647116666665

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.629254426140378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.889227666212694

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9647201220572617

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
29.941100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$