5419
  -OEChem-10051722043D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.8622    0.2422   -0.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.5008    1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4780   -0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5201   -2.0074   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.4999    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.1293   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -2.0696    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -0.6108    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.1116   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4740   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    0.7903    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0073    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.0010    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.0729   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3362    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.2228   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.4415   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -2.3793   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -3.5928    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.1093    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.6600   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -2.2902    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.0321   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.0843    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    1.7315   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.0638   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.0702    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    0.4663    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -0.5650    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    3.1127   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    1.7989    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN=C(N1)C1CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)

> <INCHI_KEY>
BYJAVTDNIXVSPW-UHFFFAOYSA-N

> <FORMULA>
C13H16N2

> <MOLECULAR_WEIGHT>
200.285

> <EXACT_MASS>
200.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.927261535315424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.2408906230000003

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.166670151811907

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
61.48380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
visine

> <JCHEM_VEBER_RULE>
1

$$$$