168213
  -OEChem-04031911553D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.3853    0.6914   -0.3883 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3852    0.6924    0.3867 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3293   -0.9624    1.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3296   -0.9649   -1.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5636   -0.0673    0.8651 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -0.0692   -0.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001   -1.8722    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.1273   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.1239    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.8827    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.8847   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.5236   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    1.5253    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.0014    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.0025   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.7623   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.7638    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -1.5843    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -1.5886   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6670    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.6633   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -2.5328   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -2.5325    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.5252   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.8064   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.5303    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.8021    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.3504    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.6957    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.3549   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -1.6959   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.0332   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    2.3252    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    2.0370    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    2.3251   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    0.7083    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -0.6152    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.7053   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -0.6161   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.0644   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    1.4663   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    0.0678    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.4681    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
SLRCCWJSBJZJBV-AJNGGQMLSA-N

> <FORMULA>
C15H26N2

> <MOLECULAR_WEIGHT>
234.3803

> <EXACT_MASS>
234.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.39438394814009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.027827476999999

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.16023077227616

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.82300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfatide

> <JCHEM_VEBER_RULE>
1

$$$$