20054959
  -OEChem-12152013163D

 43 45  0     1  0  0  0  0  0999 V2000
    1.9666    1.3531   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.9713   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    2.1709    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.0934    0.0026 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9972    0.4104   -0.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4893   -1.0172   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    0.7229    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.7548   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    0.5982   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6337   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    0.2924   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.1134   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    2.1614    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.2576   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.5531    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.8372    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -1.9373   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.0023   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.3833   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -3.6843    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    2.5623    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.5553   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -1.3958    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.7099   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.6381    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    2.3344   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    2.8835    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    2.3793    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -0.2385   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.2847    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.0001    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    2.8020    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.0259    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.9465   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -3.0177   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.3205    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.0333   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -4.7461    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -3.5612    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -3.3463    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    3.6548    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    2.1838    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    2.3191   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  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
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB16223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC2=C1[N+](C)=C1O[C@H](CC1=C2OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO3/c1-10(2)14-9-12-16(20-5)11-7-6-8-13(19-4)15(11)18(3)17(12)21-14/h6-8,10,14H,9H2,1-5H3/q+1/t14-/m1/s1

> <INCHI_KEY>
GUIBZZYABLMRRD-CQSZACIVSA-N

> <FORMULA>
C17H22NO3

> <MOLECULAR_WEIGHT>
288.366

> <EXACT_MASS>
288.159419993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000013956

> <JCHEM_AVERAGE_POLARIZABILITY>
32.077464411653246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4,8-dimethoxy-9-methyl-2-(propan-2-yl)-2H,3H-furo[2,3-b]quinolin-9-ium

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.208681126471744

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.545129720060385

> <JCHEM_POLAR_SURFACE_AREA>
31.57

> <JCHEM_REFRACTIVITY>
81.75110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$