Mrv1909 03132022302D          

 22 24  0  0  0  0            999 V2000
    0.5081   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  1  0  0  0  0
  5  4  2  0  0  0  0
 16 15  1  0  0  0  0
 12 13  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00148

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC(O)=CC2=C1NC1=C2CCOC1(CC)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)

> <INCHI_KEY>
GQHWDDBALZVXBU-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>
-0.9997019295879126

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01808155690105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-6-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.1399610859999996

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.597565172035464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.451125147348033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212879002237413

> <JCHEM_POLAR_SURFACE_AREA>
82.55

> <JCHEM_REFRACTIVITY>
83.13820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00148

> <NAME>
6-Hydroxyetodolac

> <CAS_NUMBER>
101901-06-8

> <UNII>
JCH8N6A1AY

$$$$