Mrv0541 02241211412D          

 22 24  0  0  0  0            999 V2000
   -0.7135    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7175   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(C=CN=C2C(O)C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3

> <INCHI_KEY>
XWZBLZPLPZOXQV-UHFFFAOYSA-N

> <FORMULA>
C17H15NO4

> <MOLECULAR_WEIGHT>
297.3053

> <EXACT_MASS>
297.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.53779540197036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.2307997646666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.628716007756628

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.960342515734698

> <JCHEM_PKA_STRONGEST_BASIC>
5.463015523426112

> <JCHEM_POLAR_SURFACE_AREA>
82.81000000000002

> <JCHEM_REFRACTIVITY>
81.4279

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038723

> <GENERIC_NAME>
(S)-Annocherine A

$$$$