5071
  -OEChem-10051719163D

 34 36  0     1  0  0  0  0  0999 V2000
    2.8212   -1.2293    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.0106   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.0392    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    1.2517   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.2678   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.0255    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    1.2347   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.2777   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    1.2813    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.2255    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.0192   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.0241   -0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041    1.2217    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.0647    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.1372   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -2.1693   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.9199    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.8408    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2427   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    2.1671   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -2.1953   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.3341   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.3128    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.1921    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.1194    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -1.2376    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.0100   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.0448   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.0428   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.1483   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    1.3029    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    1.1913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.1766    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -2.0458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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>
DB00478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

> <INCHI_KEY>
UBCHPRBFMUDMNC-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>
0.9992798194404989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79478928875307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(adamantan-1-yl)ethan-1-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.2170057613333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.142245722995845

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.522099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$