6433083
  -OEChem-10051722023D

 36 35  0     0  0  0  0  0  0999 V2000
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   -0.8057   -1.9129    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.5883    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339    0.6159   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -0.3712   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.5867   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.3415   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -0.1260   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -0.6510    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    0.8629    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.2234    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.5426    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -0.6902    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    0.3616   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -0.3610   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -1.0474    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.9972   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    1.1982    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    1.2769   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.0052   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.9893    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -0.6935   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.8442    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.2836   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.2839    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    1.5802   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    1.4205    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3594   -1.1754    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083   -0.9914   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8290    0.1286   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])CC(=O)CCC(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3

> <INCHI_KEY>
RYQOILLJDKPETL-UHFFFAOYSA-N

> <FORMULA>
C11H21NO3

> <MOLECULAR_WEIGHT>
215.293

> <EXACT_MASS>
215.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.960932917333498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 5-amino-4-oxopentanoate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3659431133333326

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.10674862594475

> <JCHEM_PKA_STRONGEST_BASIC>
7.834133913242029

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
58.2925

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 5-amino-4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$