5497016
  -OEChem-10051720053D

 37 36  0     1  0  0  0  0  0999 V2000
    4.1140    2.4574    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.6369   -1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -0.2832    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244    1.4197   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.6517    1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.3798   -0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7833   -0.9853    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -1.3661   -0.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0956   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.9781    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.6924    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -2.6951   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    0.1461   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    1.6947   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.5149    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.3314    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.1828   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.9462   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.1885    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.9092   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    0.8779    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    0.0879   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.8365    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.6800    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.8830    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.6722   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -3.3158   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.5238   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -3.2796   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    0.3693   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    1.1137    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7972    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.2882    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.4551   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -0.7391    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.9349    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4720    0.2541    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

> <INCHI_KEY>
NHQUUILSXUJSSP-IUCAKERBSA-N

> <FORMULA>
C11H21NO4

> <MOLECULAR_WEIGHT>
231.2887

> <EXACT_MASS>
231.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9968940014779546

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34635477076647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-1.4635279207792655

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.773783538483739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9848623691283205

> <JCHEM_PKA_STRONGEST_BASIC>
10.46472931629217

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
59.0186

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$