S23
  Mrv0541 02241214082D          

 32 33  0  0  0  0            999 V2000
   -0.2436   -0.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.5040    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6725   -0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794   -1.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    0.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3706    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    0.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 30  1  6  0  0  0
  2  7  1  6  0  0  0
  8  7  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  6  0  0  0
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 16 18  1  0  0  0  0
 17 16  2  0  0  0  0
 19 18  1  6  0  0  0
 19 23  1  0  0  0  0
 19 32  1  1  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08506

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1

> <INCHI_KEY>
MMWNOZXGYRPSCJ-LZQZEXGQSA-N

> <FORMULA>
C21H27N2O5P

> <MOLECULAR_WEIGHT>
418.4232

> <EXACT_MASS>
418.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017591092014393

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88223657330953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-benzylpropanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.6624458703279565

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.184411352320875

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.04403643163768352

> <JCHEM_PKA_STRONGEST_BASIC>
9.564484058397001

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
110.4328

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine

$$$$