444773
  -OEChem-10051720353D

 38 38  0     1  0  0  0  0  0999 V2000
    3.7381    1.2693    0.3716 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.1176    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.7993    0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    3.0695    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.8065    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    2.5508   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.7925   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.5086    1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.0014   -0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -3.6225   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.9922    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.4290    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.2507   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    2.3784   -0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2851   -2.0321    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.1659   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -3.3225    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.5760   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    2.9581   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    2.3665    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4871    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    0.4214    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    1.0433    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    2.9968   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.9861   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -0.4982   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.7422   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -2.8514   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    3.9811   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    2.9874   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    2.3729   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -5.4291    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -4.5222    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -4.4388   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -2.6275    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    3.0699    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    3.4066   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    1.2843   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 20  2  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1

> <INCHI_KEY>
WACJCHFWJNNBPR-ZETCQYMHSA-N

> <FORMULA>
C11H17N2O7P

> <MOLECULAR_WEIGHT>
320.2356

> <EXACT_MASS>
320.07733742

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9768010839503942

> <JCHEM_AVERAGE_POLARIZABILITY>
28.863954074331197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-4.247970809025923

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9533961536616524

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.025214245007707

> <JCHEM_PKA_STRONGEST_BASIC>
9.578358197544208

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
71.9888

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$