101744
  -OEChem-07152215353D

 44 47  0     1  0  0  0  0  0999 V2000
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    1.2252    0.1929   -0.7373 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3676   -1.8437   -0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    1.0087    0.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2315   -0.4044    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4365    0.0984    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.2759   -0.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4294    2.1950    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.2532   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    1.6712   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -0.1843    1.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7249   -0.8180   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.7352    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.0745    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.8425   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.0840    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.5312   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.4476    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -2.5864   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    0.2698   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.2249    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.6349   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.3627    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -1.4880    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -0.7530    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.6638    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    1.0207   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.9130   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    2.7264    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1090   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -1.3481   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.0620   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    2.0800   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.8735    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -1.6509    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.7934    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -1.6685   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -0.0476   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.7481    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.9740    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -3.6375   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -0.1683   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    3.2849    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    2.2336   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@@H]2CCN1C[C@@H]2C=C)[C@H](O)C1=C2C=CC=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1

> <INCHI_KEY>
KMPWYEUPVWOPIM-KODHJQJWSA-N

> <FORMULA>
C19H22N2O

> <MOLECULAR_WEIGHT>
294.398

> <EXACT_MASS>
294.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000073939917312

> <JCHEM_AVERAGE_POLARIZABILITY>
32.85986350357793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6711352163333344

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.877315843243736

> <JCHEM_PKA_STRONGEST_BASIC>
9.146374717755835

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
88.23040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinchonidine

> <JCHEM_VEBER_RULE>
1

$$$$