17754078
  -OEChem-10051719423D

 28 27  0     1  0  0  0  0  0999 V2000
    1.5710   -1.1939    0.2051 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.9436    0.0487   -0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.0126    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -2.4669   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3258    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    1.0812    1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.4673   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.0585   -0.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.3604   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.7213    0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9357   -0.8772   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    1.6264    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.3571   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.7150    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    1.4481    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.3624    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.7833   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.0196   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.3907   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.6739    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.0134    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    2.2911   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    3.3832   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    2.1357   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -1.0129   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.0243   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8569   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.0102    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  2  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(COP(O)(=O)OC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
DALHHSOTZKMXMV-YFKPBYRVSA-N

> <FORMULA>
C6H14NO6P

> <MOLECULAR_WEIGHT>
227.1522

> <EXACT_MASS>
227.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0041604385771858

> <JCHEM_AVERAGE_POLARIZABILITY>
19.860356204319245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.050212674595208

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4211845250377904

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6659602059861869

> <JCHEM_PKA_STRONGEST_BASIC>
9.376606222292597

> <JCHEM_POLAR_SURFACE_AREA>
119.08000000000001

> <JCHEM_REFRACTIVITY>
46.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$