14112821
  -OEChem-06132013013D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.6813    1.1625   -0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -2.1713    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.3812    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -0.0353    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.7885    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.0891   -0.2337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5656    0.1627   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    1.4004   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    2.6393   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.0593   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.1991    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -0.6172    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.1832    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.3269    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -0.7511    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.5268   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    2.0527    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.8624    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.1162    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.2286    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.4967    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -2.8627   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.4383    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    2.9792   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.1995   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -2.0477   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.5469    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.0806    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    2.1839    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    3.1668   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.7857    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    0.4474   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4400   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.2172   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    3.1309    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -2.4665    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.6991    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    2.1643    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.6897   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -3.9438   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -2.4516   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.3693    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.3574    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  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
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00149

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)

> <INCHI_KEY>
LOALFJPXZIHKNH-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999226874950307

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91269737054845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-7-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.1399610859999996

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.68326868507747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454933020061308

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2128790018584725

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
83.13820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$