6918961
  -OEChem-10051720383D

 20 20  0     0  0  0  0  0  0999 V2000
    1.6857    1.4582    0.2293 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.7296    0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.4415   -1.0322 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.2191   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.4762    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.8950   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.2865    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.5855   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    0.2141    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.2520    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -1.4716    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.9535   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.8883   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    0.1750    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -1.2535    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.0400   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.5032   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.2843   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.7429   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -2.2329   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1(CCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

> <INCHI_KEY>
NILQLFBWTXNUOE-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014627968951340664

> <JCHEM_AVERAGE_POLARIZABILITY>
13.226667802988839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.8270617506905722

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.476824999493866

> <JCHEM_PKA_STRONGEST_BASIC>
9.82535845481508

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.456399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$