4054
  -OEChem-10051719283D

 34 36  0     1  0  0  0  0  0999 V2000
    0.1919    2.8305   -0.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.6502   -0.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234   -0.8134   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0929    1.4598   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0345    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -1.4541   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.7989   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.6374   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.6159    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.7764    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.4717    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.2997   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.6230   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0517    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.4917   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.4996   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.7967   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.3820   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1036   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.6317   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.6334    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0557    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.3312    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.7960    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.0606    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.9473    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.7419   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.3321   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.3276   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.6544   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.6594   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.1821   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    3.2719   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    3.3846   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 21  1  0  0  0  0
  9 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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

> <INCHI_KEY>
BUGYDGFZZOZRHP-UHFFFAOYSA-N

> <FORMULA>
C12H21N

> <MOLECULAR_WEIGHT>
179.3018

> <EXACT_MASS>
179.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997987014424147

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82219396487168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyladamantan-1-amine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.066041788333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.696071905405688

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.4858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$