AGF
  Mrv0541 02241213222D          

 34 35  0  0  0  0            999 V2000
   -2.5427    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.1038    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0437   -0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0407   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.2921    0.0000 H   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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 33  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07351

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)NC[P@](O)(=O)O[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1

> <INCHI_KEY>
ICACWKLCNCPHAM-YJBOKZPZSA-N

> <FORMULA>
C21H25N2O8P

> <MOLECULAR_WEIGHT>
464.4056

> <EXACT_MASS>
464.134852298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990675882178626

> <JCHEM_AVERAGE_POLARIZABILITY>
44.927247727773434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl}(hydroxy)phosphoryl)oxy]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.2248669113333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9710901803343077

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8955149500205754

> <JCHEM_PKA_STRONGEST_BASIC>
-5.106663554379264

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
113.1527

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE

$$$$