14589189
  -OEChem-10261720083D

 49 52  0     1  0  0  0  0  0999 V2000
    0.5949   -1.1901    1.5475 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.2657   -2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.0269   -0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.6912    0.9496 N   0  3  1  0  0  0  0  0  0  0  0  0
   -2.9596   -2.4561    0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.2499   -0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7917   -1.1083   -0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0625   -0.5270   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.4009    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7442    0.8238    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -1.2401    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -0.7158    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.7579   -1.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7386    2.4753   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.3214   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    3.7236   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.5028   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -2.6913   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.1226    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    0.8920   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -3.2063    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -0.3134    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    1.6770   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    1.0733    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    3.7673    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    0.6341   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -2.1990   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    0.1126   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -1.3489   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    1.8422    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.0380    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.2049    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -2.3327    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.9355    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -0.2157    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -1.5559    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.3200   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    2.2512   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.1636   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    4.5031   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.9999    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -3.3594   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    1.4263   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -4.2738    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -0.7634    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    1.6168    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    3.4979   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    4.8236    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    3.6731    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  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 10  1  0  0  0  0
  4 11  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 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  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
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DBMET01731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVDIZKMXQMCCAA-IKJOXUIJSA-N/SDF?record_type=3d

> <SMILES>
[H]O[C@@]([H])(C1=C2C([H])=C(OC([H])([H])[H])C([H])=C([H])C2=NC([H])=C1[H])[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[N+]1([O-])C([H])([H])[C@]2([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22?/m0/s1

> <INCHI_KEY>
WVDIZKMXQMCCAA-IKJOXUIJSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.539356368506574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.3890887673333345

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60552842511306

> <JCHEM_PKA_STRONGEST_BASIC>
4.52187129619325

> <JCHEM_POLAR_SURFACE_AREA>
65.41

> <JCHEM_REFRACTIVITY>
96.73849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$