448124
  -OEChem-10051719523D

 30 29  0     1  0  0  0  0  0999 V2000
   -2.8302    1.4667   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.6675    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    1.2751   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594    0.5133    0.8244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.2189   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.6493    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5697    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    0.1561   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    0.2786    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.4419    0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4342   -0.6765    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -1.0041   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.1004   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.6093   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.0880    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.5014   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.0563    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.9583    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -1.4145   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    1.0244    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.5536   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -1.2534    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.0470    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.5334   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.2130   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.7205   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -1.5222   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.8075    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    0.0562    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.1670    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  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 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
GUAHPAJOXVYFON-ZETCQYMHSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.2362

> <EXACT_MASS>
187.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.070965866822705

> <JCHEM_AVERAGE_POLARIZABILITY>
20.481444701368545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-amino-7-oxononanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.3484309149565072

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.173515978000562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.448242538766408

> <JCHEM_PKA_STRONGEST_BASIC>
8.08166696146321

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
48.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$