9543429
  -OEChem-10051720063D

 32 31  0     1  0  0  0  0  0999 V2000
   -4.3997   -0.6996   -0.2239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.9069    0.2363 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0966    1.3735   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    0.8212   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    0.6729    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    1.0652    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -1.8131    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.6117   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.6034    0.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.6047    0.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.4530    1.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    1.9546    1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.1748    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -1.1091   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -0.2948   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.0205   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8282    0.3836   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.8642    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.4219    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -2.1451   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8844   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.3252    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -0.0380   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -1.6773   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.3897    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.0302    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -0.8231    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -1.4032    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    2.1727    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    2.8526    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    1.7284   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.7383    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCCN[P@@](N)(=O)NS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1

> <INCHI_KEY>
MDGVOXPIIICZEK-FOIQGAMDSA-N

> <FORMULA>
C5H15N4O6PS

> <MOLECULAR_WEIGHT>
290.235

> <EXACT_MASS>
290.044991434

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1811699637376218

> <JCHEM_AVERAGE_POLARIZABILITY>
24.719397898353755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(R)-amino(sulfoamino)phosphoryl]amino}pentanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-4.500908079213116

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8517138969188285

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0492858118076245

> <JCHEM_PKA_STRONGEST_BASIC>
9.497185666768594

> <JCHEM_POLAR_SURFACE_AREA>
184.83999999999997

> <JCHEM_REFRACTIVITY>
57.8507

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$