62436
  -OEChem-10051719373D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.9463    0.9336    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.4577    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -1.1048    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.1786   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -1.1618    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.2500   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.6436   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.6967    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -1.8762    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.5228    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    3.1042   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    3.1396    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.5148    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -0.5890   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.5738    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.6479   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.6403   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.6241    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -2.1367    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.2102   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -0.7356   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.1498    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.6897    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.8397   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.2464   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.4093   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.5508   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.6205    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    1.5068    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -2.9339    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.8450   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.4575   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    3.7501   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.8017    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    3.5139    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.4712    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.5926   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.5693    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.6982   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.6860   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2

> <INCHI_KEY>
FYOWWXMGDATDQY-UHFFFAOYSA-N

> <FORMULA>
C16H23N

> <MOLECULAR_WEIGHT>
229.3605

> <EXACT_MASS>
229.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997992354422806

> <JCHEM_AVERAGE_POLARIZABILITY>
27.688058555668523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)pyrrolidine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.043479294999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.697225753912711

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
73.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$