Mrv0541 12051314092D          

 27 30  0  0  0  0            999 V2000
    1.9056   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -0.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    2.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6089    0.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7304   -0.9830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8120    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.4178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3179   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
  7 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00382

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1

> <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+/m0/s1

> <INCHI_KEY>
BSRUJCFCZKMFMB-YGHPHNMRSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.4162

> <EXACT_MASS>
340.178692644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.978076844650497

> <JCHEM_AVERAGE_POLARIZABILITY>
36.233459861941725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.158101549301259

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551720091556076

> <JCHEM_PKA_STRONGEST_BASIC>
8.62855835719494

> <JCHEM_POLAR_SURFACE_AREA>
65.82

> <JCHEM_REFRACTIVITY>
95.9137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00382

> <NAME>
3-Hydroxyquinidine

> <UNII>
00G939C83O

$$$$