604519
  -OEChem-10061700273D

 30 32  0     0  0  0  0  0  0999 V2000
    0.2443    1.5976    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.6367    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -0.4905    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.5465   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.9529    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.8942    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.8623   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.3275    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.3175   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.5091    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.4997   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    1.6520   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.2288    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.8497    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -1.2258    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -1.7850   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -2.1831   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.7122    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.3748    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.3128   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.3549   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.8228    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.3430   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.0484   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.5429    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.9966   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.6960    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.4136    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -3.1009    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.1930    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2CCCC2=NC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)

> <INCHI_KEY>
YLUSMKAJIQOXPV-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.274

> <EXACT_MASS>
188.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.286529422110767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.134419105333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.720842554903816

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
58.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-amine

> <JCHEM_VEBER_RULE>
1

$$$$