9794485
  -OEChem-10051722393D

 32 32  0     1  0  0  0  0  0999 V2000
   -3.5298    0.4562   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    1.5857    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -2.4133    0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.3922    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.6828    0.5356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1237   -0.2069   -0.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4641    0.9300    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -1.2027   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.1073   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -1.1624    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    1.9753    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.8943   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.7491   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    0.1276    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.3848   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.2221    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.7611   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -1.6537   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -2.0180    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.4351   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.0333   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.5813    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.3896    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.7709    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5476   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.6076    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -1.5836   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.1628   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.4683    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -2.9242    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -2.2460    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    0.9956   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  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 13  1  0  0  0  0
  9 20  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
 11 24  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
M  END
> <DATABASE_ID>
DB12032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CC(CN)(CC(O)=O)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1

> <INCHI_KEY>
IUVMAUQEZFTTFB-YUMQZZPRSA-N

> <FORMULA>
C10H19NO2

> <MOLECULAR_WEIGHT>
185.267

> <EXACT_MASS>
185.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02350736182466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.1436940119389487

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6801048373154925

> <JCHEM_PKA_STRONGEST_BASIC>
9.913983356915917

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
50.8245

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atagabalin

> <JCHEM_VEBER_RULE>
0

$$$$