Mrv1909 09152202012D          

 19 18  0  0  1  0            999 V2000
   -1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
M  END
> <DATABASE_ID>
DB16966

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

> <INCHI_KEY>
XHFVGHPGDLDEQO-ZETCQYMHSA-N

> <FORMULA>
C9H18NO8P

> <MOLECULAR_WEIGHT>
299.216

> <EXACT_MASS>
299.077003542

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7499037994197075

> <JCHEM_AVERAGE_POLARIZABILITY>
26.547030550097283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4789411379999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.470966071472556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7927095950648988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810585037587438

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
62.38400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphopantothenic acid

> <SYNONYMS>
.beta.-alanine, n-((2r)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-; 4'-phospho-d-pantothenic acid; 4'-phosphopantothenic acid; D-pantothenic acid 4'-phosphate; Pantothenate phosphate; Pantothenic acid, 4'-(dihydrogen phosphate)

$$$$