Mrv1909 12201918362D          

 17 16  0  0  0  0            999 V2000
    1.7881    0.4161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0740   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.3426    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  6  2  0  0  0  0
  1 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
 11 10  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03459

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC(O)=O)C(O)=O)C(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

> <INCHI_KEY>
ZZKNRXZVGOYGJT-VKHMYHEASA-N

> <FORMULA>
C6H10NO8P

> <MOLECULAR_WEIGHT>
255.1193

> <EXACT_MASS>
255.014402813

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.098809627825807

> <JCHEM_AVERAGE_POLARIZABILITY>
19.815665923158985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4648963044985917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808886

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.96680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03459

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sparfosic acid

> <SYNONYMS>
ácido esparfósico; Acidum sparfosicum; N-(phosphonacetyl)-L-aspartic acid; N-(phosphonoacetyl)-L-aspartic acid; N-phosphonacetyl-L-aspartic acid; PALA; phosphonoacetyl-L-aspartic acid; Sparfosic acid

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