54274194
  -OEChem-09132218203D

 31 30  0     1  0  0  0  0  0999 V2000
    0.4378   -0.2276    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.0955   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -0.1612   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    1.4731    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.0311    0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.1578   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.1747    0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0920    0.9789   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.9773    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -0.9684    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.8538   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.0781    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.5340   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.3811    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.7544    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.0367    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    0.4020   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    1.9526   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    0.4657   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    1.5162    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    2.0965    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.9795   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0305   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    0.3311    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.0866   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.7858    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -0.5560    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.8686    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -1.4785    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698   -0.7261   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.4268   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
RMGPNQKZEPTAOC-QMMMGPOBSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2461523307648602

> <JCHEM_AVERAGE_POLARIZABILITY>
21.337127818820466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2S)-2-amino-3-methylbutanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-1.7801658029149874

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.242596020475133

> <JCHEM_PKA_STRONGEST_BASIC>
7.478239777932068

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
49.80100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e+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

$$$$