DFM
  Mrv0541 02241213342D          

 35 36  0  0  0  0            999 V2000
   -4.1895    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    2.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165    1.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -0.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8118    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.6936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.1226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    1.8206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 34  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 18 35  1  6  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07651

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

> <INCHI_KEY>
KPMMESISHWWXNM-ROUUACIJSA-N

> <FORMULA>
C21H24F2N3O6P

> <MOLECULAR_WEIGHT>
483.4023

> <EXACT_MASS>
483.137078437

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5959576739890529

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56870110828342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6336987193333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.132252754373212

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.492682753458051

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9482231576078801

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
115.02060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE

$$$$