14592
  -OEChem-10061700223D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.0994    0.2718   -0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.0657    0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0884   -0.1544    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.6814   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.4953    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.6997   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.4105    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.6150   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -2.4277   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.5563   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -3.8522    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    1.6324    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.5727   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    1.5782    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.6269   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    0.4486    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.6474    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    0.2198    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.2402    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    2.0527   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.3298    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    0.7917    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -0.1942   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    1.5925   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.6352   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -1.5215    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.6840    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    0.0840   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.6671   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -2.3386   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -2.2506   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -4.0011    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -4.5656   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -4.0830    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.5153    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.4105   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    2.4152    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.5044   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    0.4067    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  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  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  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 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13438

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(CC1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3

> <INCHI_KEY>
OJCPSBCUMRIPFL-UHFFFAOYSA-N

> <FORMULA>
C15H23N

> <MOLECULAR_WEIGHT>
217.3498

> <EXACT_MASS>
217.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996516529265183

> <JCHEM_AVERAGE_POLARIZABILITY>
26.810845505442252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylpentan-2-yl)pyrrolidine

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.9927673393333336

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.45783652212213

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
70.44050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$