14584
  -OEChem-10051719363D

 37 39  0     1  0  0  0  0  0999 V2000
    1.7152   -1.3945   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    1.9276   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9428    0.8837    0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.4283   -0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0209   -0.2770    0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9100    1.9893    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.1920   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.4671   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.0304   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0082    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.0342   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.7299    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -3.1973    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.4000   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.3639    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -0.7011    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    2.6350   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.6611    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.1594   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.6514    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    2.9552    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    1.7337    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    3.2654   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.8210   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    0.7059   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    2.1864    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -2.0870   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.2970    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -2.3438    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.5883   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.5799    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -3.9734   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -2.9018   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -3.6394    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -2.2293   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.9117    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -0.9851    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1C2CCC(C2)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3

> <INCHI_KEY>
IKFBPFGUINLYQI-UHFFFAOYSA-N

> <FORMULA>
C15H21N

> <MOLECULAR_WEIGHT>
215.3339

> <EXACT_MASS>
215.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997266375299408

> <JCHEM_AVERAGE_POLARIZABILITY>
26.129915008112896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2056741686666665

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.563142373934664

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
67.63980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$