PNB
  Mrv0541 02241214042D          

 24 24  0  0  0  0            999 V2000
   -4.7623    0.7704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    0.2601    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.2502    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5899   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
DB08409

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)CCC[P@@](O)(=O)OCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)

> <INCHI_KEY>
LNMNPGKCSJFAGN-UHFFFAOYSA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994053700697203

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4578921402776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{hydroxy[(4-nitrophenyl)methoxy]phosphoryl}butanamido)acetic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.008148283666666992

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7761680532780404

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8789852069942827

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9005438424195267

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
81.05969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE

$$$$