Mrv0541 05041409552D          

 18 17  0  0  1  0            999 V2000
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  6  0  0  0
  8  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 16  7  1  1  0  0  0
 16  8  1  6  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
  4 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02965

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02965

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

$$$$