30819
  -OEChem-10051719453D

 29 29  0     1  0  0  0  0  0999 V2000
    4.0771    0.0058   -0.3905 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.8518    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.5815   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0746    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.1770    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.9728   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.4631   -1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.5822   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    0.9920    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.6970   -0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0312    0.4981    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7854    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.3393    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.4067    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -1.2411    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.8836   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -0.7242   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.5542    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    2.0739    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.8632   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.4421    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    2.3448   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.2468    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.5686   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.5522   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    1.4987    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -2.4943   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    1.8691    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -0.7214   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

> <INCHI_KEY>
DCWXELXMIBXGTH-QMMMGPOBSA-N

> <FORMULA>
C9H12NO6P

> <MOLECULAR_WEIGHT>
261.1684

> <EXACT_MASS>
261.040223633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7891681271494027

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87803558333821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.5143896732647013

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.211879436724744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3784037041801669

> <JCHEM_PKA_STRONGEST_BASIC>
9.464764081747811

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
57.9701

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$