1935
  -OEChem-10051719133D

 29 31  0     0  0  0  0  0  0999 V2000
    0.0175   -1.5501   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.6440    0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    0.4482   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    1.2997    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.9029    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.5400   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.6755   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.8518   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.2248    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.5262    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.8800   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.1948    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -1.5770   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    0.4741    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.9142   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.9777   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.2931   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.6863    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.1506   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.4872    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.7514    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.0246   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -2.5629    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    2.2757    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.6653   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    3.1524    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    3.1830    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.9930    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -1.4855   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2CCCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

> <INCHI_KEY>
YLJREFDVOIBQDA-UHFFFAOYSA-N

> <FORMULA>
C13H14N2

> <MOLECULAR_WEIGHT>
198.2637

> <EXACT_MASS>
198.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9890007116781524

> <JCHEM_AVERAGE_POLARIZABILITY>
22.793491506483036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.628144685

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.953831978668072

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
61.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$