159642
  -OEChem-02211813443D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.0254    0.4035    0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    3.9643   -1.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -2.2544   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.0847   -1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -0.6779    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.3509    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.9101   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.3559   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    1.7418    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    2.1975   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.5634    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    1.0231    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -2.9535   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.3788   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    3.6069   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.5972    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.9943    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.7994    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    0.2930    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.8493   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -2.9026   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.3934   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.4691   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    1.7877    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    2.5036    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    1.5101   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    2.1625   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    0.3320    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.5599    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -3.9080   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -0.9251   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    4.3366   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    3.6649    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.4595    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    1.5154    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -3.6142    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    0.2663    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    3.9364   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    4.9268   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
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 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

> <INCHI_KEY>
XJWJQDZWUYUIEM-UHFFFAOYSA-N

> <FORMULA>
C17H20N2

> <MOLECULAR_WEIGHT>
252.361

> <EXACT_MASS>
252.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.897324069875214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.4629404633333327

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.616844523855091

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
80.5363

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$