193344
  -OEChem-10051720143D

 30 29  0     1  0  0  0  0  0999 V2000
    1.7955    1.6985   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.3917    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    0.4324   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.1407    0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.7021   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.4240    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -1.2601    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.9650   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.5455   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9711    0.7010    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.8855   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.9283   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.3579   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.7598   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.3835    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.4912    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -1.1702    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.3315   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -1.5934    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -1.1414   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.6469   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.6032    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    0.0508    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    1.7401    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.9617   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    0.3614   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    0.7233   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -0.7259   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.1344   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.6473   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  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
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
XXEWFEBMSGLYBY-ZETCQYMHSA-N

> <FORMULA>
C8H18N2O2

> <MOLECULAR_WEIGHT>
174.2407

> <EXACT_MASS>
174.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943970236200695

> <JCHEM_AVERAGE_POLARIZABILITY>
19.874208124052785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(dimethylamino)hexanoic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.712961011238819

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842087440876693

> <JCHEM_PKA_STRONGEST_BASIC>
9.979156400775684

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
47.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$