70912
  -OEChem-09142218043D

 27 26  0     1  0  0  0  0  0999 V2000
    2.3343    0.9871    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.6600   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.6256   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.6749    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.4874    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.2970    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.6453   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884    0.1538   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8006    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.5426    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.7026   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -2.9694    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.1276    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5518    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.2593   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.5186   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.0590   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.5527   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.3013   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -1.6238    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.6391    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.1452    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.8133    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.8249   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.9157    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1125    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.5874    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16956

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
WXNXCEHXYPACJF-ZETCQYMHSA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.212

> <EXACT_MASS>
173.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984111937646862

> <JCHEM_AVERAGE_POLARIZABILITY>
18.074229449409145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.4942454446666666

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.926251046208597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201761860375146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.800681023009356

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.614700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 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

$$$$