444695
  -OEChem-10051720213D

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    5.4867   -0.6107   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9689    0.9948    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3907    1.0419    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.2377    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWWCIKSGGKYNHT-ZDUSSCGKSA-N/SDF?record_type=3d

> <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

$$$$