88283762
  -OEChem-10151714153D

 31 30  0     1  0  0  0  0  0999 V2000
   -2.3658   -0.8067   -1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -1.7721    0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    3.1998   -0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.4375    0.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2019    0.7090   -0.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2222   -0.3017   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.4557    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    2.0804    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.5902    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -1.4541    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -0.2505   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.8319   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.3781   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.7292   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.6177    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    1.2587    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.4666    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    2.2526    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    2.1136    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.2308    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5260    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -0.6385    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -1.1173   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    0.6564   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.2418   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -2.4268   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.4104    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.4031   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    3.2119   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    4.0762    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.6359   -1.8393 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  8  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7?,8-/m0/s1

> <INCHI_KEY>
IASDTUBNBCYCJG-MQWKRIRWSA-N

> <FORMULA>
C9H19NO2

> <MOLECULAR_WEIGHT>
173.256

> <EXACT_MASS>
173.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.568857280548144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0585955436205472

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839120178633614

> <JCHEM_PKA_STRONGEST_BASIC>
10.22176662557146

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
48.2286

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$