10236037
  -OEChem-10051722403D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.2676    1.9097   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.4615    1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.8730   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.9172    0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1648   -0.1384   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -0.9937   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6482    0.0336    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.8573    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.9490   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.1309   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.8092   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.7475    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -1.5325   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.4604    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.5769   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -1.6364    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6474    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.5680    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.3074    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.6386    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -2.3630    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.6228   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.3477   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.7664   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.5097   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.3106   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -2.4102   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    2.4454    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    2.4570   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.1880   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4917    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

> <INCHI_KEY>
JXEHXYFSIOYTAH-SFYZADRCSA-N

> <FORMULA>
C9H19NO2

> <MOLECULAR_WEIGHT>
173.256

> <EXACT_MASS>
173.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.094274030723298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-amino-5-methyloctanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.6143677881674209

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.532651150816136

> <JCHEM_PKA_STRONGEST_BASIC>
10.540956180325091

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
47.99720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-amino-5-methyloctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$