TPI
  Mrv0541 02231217082D          

 30 31  0  0  0  0            999 V2000
   -4.2044   -1.3904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -0.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.6924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.2634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2258    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  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
M  END
> <DATABASE_ID>
DB03714

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1

> <INCHI_KEY>
OWWCIKSGGKYNHT-ZDUSSCGKSA-N

> <FORMULA>
C17H17F2N2O7P

> <MOLECULAR_WEIGHT>
430.2966

> <EXACT_MASS>
430.07414383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5945436962019452

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73421357011861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.2131286993333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.149747504422514

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49922180808892336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2357625304707125

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
96.39629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03714

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

$$$$