17753872
  -OEChem-10051720043D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.1634   -1.7876   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.1121    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.8630   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    1.2601   -0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    0.2574    0.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9136    1.0419   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.1061    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.0853   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.8325    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.5257   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    2.0169   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.7408    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.9729    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.3673   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    1.7944   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -2.6336   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9939    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  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
M  END
> <DATABASE_ID>
DB02904

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
UHLNJPIGFDWGTP-VKHMYHEASA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007687778344680289

> <JCHEM_AVERAGE_POLARIZABILITY>
11.36333732926333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-amino-2-(hydroxymethyl)propanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.911393186919323

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47030963512645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.746539398021168

> <JCHEM_PKA_STRONGEST_BASIC>
9.947462030943063

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
27.052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$