7608
  -OEChem-10051722003D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.0420    0.6247    0.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.1889    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9862    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.6355   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.0656    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0112    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.0617   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -0.2752   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8104   -1.2259   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.4088    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.4844    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.8301   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -1.3865    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.5026   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.0255   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.6958    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.7561   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.4838    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.4892    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    2.0465   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.1371   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.3048   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.7202   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -1.7328    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -2.0045   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.0949    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    2.2128    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8250    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.8875   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  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
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08999

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(C)CC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3

> <INCHI_KEY>
HFXKQSZZZPGLKQ-UHFFFAOYSA-N

> <FORMULA>
C9H19N

> <MOLECULAR_WEIGHT>
141.258

> <EXACT_MASS>
141.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39844018267545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-cyclopentylpropan-2-yl)(methyl)amine

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.260026091333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.614016211465419

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
44.9342

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinos

> <JCHEM_VEBER_RULE>
1

$$$$