Mrv0541 02231218552D          

 27 30  0  0  1  0            999 V2000
   -0.7620   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -2.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7551    0.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -0.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0792    2.0412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9929    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    2.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    1.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 26  1  1  0  0  0
 20 27  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0001091

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20-/m1/s1

> <INCHI_KEY>
BSRUJCFCZKMFMB-ZNYHDOEXSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.4162

> <EXACT_MASS>
340.178692644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88782587536071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.6659791056666675

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.15810154930126

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551720091556078

> <JCHEM_PKA_STRONGEST_BASIC>
8.62855835719494

> <JCHEM_POLAR_SURFACE_AREA>
65.82000000000001

> <JCHEM_REFRACTIVITY>
95.9137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyquinidine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001091

> <GENERIC_NAME>
3-Hydroxyquinine

> <SYNONYMS>
3-hydroxyquinidine; 6'-Methoxycinchonan-3,9-diol

$$$$