1933
  -OEChem-10051720203D

 42 45  0     0  0  0  0  0  0999 V2000
   -3.3391    0.1269   -0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.2197    0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    2.3890    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.1618    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    3.6766    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    3.7156   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    2.5532   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    1.2282   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.1063    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.2566    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.0914   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.8340    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.5443    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.2335   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -3.6701    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.3081    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.5139   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    0.0855    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.0536   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.4018    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.4337   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -0.6613   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.4031    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    2.5779   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    3.7405    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    4.5475    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    3.6613   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    4.6640   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    2.4964   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    2.7401    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.0752    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    1.4810    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.3760   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -2.7210    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -2.1375   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -4.6636    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -4.3863   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.2809    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.2199   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -0.5800    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.6374   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -1.0412   -0.7113 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 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)

> <INCHI_KEY>
JYJAEHAURXXPSD-UHFFFAOYSA-N

> <FORMULA>
C20H20N2

> <MOLECULAR_WEIGHT>
288.3862

> <EXACT_MASS>
288.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9868343911614661

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8576295167679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.654321883666666

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.874803327519583

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
91.84410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$