Mrv0541 02241217562D          

 15 17  0  0  0  0            999 V2000
    2.4305    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001053

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=NCCC2=C1NC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

> <INCHI_KEY>
RHVPEFQDYMMNSY-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O

> <MOLECULAR_WEIGHT>
200.2365

> <EXACT_MASS>
200.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.076083149674837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.5223172149999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.963127191374511

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613275135063063

> <JCHEM_PKA_STRONGEST_BASIC>
6.309705045160053

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
59.66909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmalol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001053

> <GENERIC_NAME>
Harmalol

$$$$