71301276
  -OEChem-10051722393D

 44 47  0     1  0  0  0  0  0999 V2000
    0.8714    0.9926   -0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.3440   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.7630   -0.1260 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0744    0.5750    0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2341   -0.3204   -0.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5816    0.3007    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.9864   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.1828    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.2063   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -2.6807   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    2.0818    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.2877    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -1.2357   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -2.6412   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.6425   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.7295    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.1005    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.6852    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    3.7183   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.1612    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.2059    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -0.0360   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    0.6866   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.8286    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -3.0467   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -1.7221   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.5679    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -1.3170    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -3.7138   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.4242   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    2.6696    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.4024    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.5732    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.7703    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.8587    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -3.1755   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -3.1492    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -2.1594   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    2.7441    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    3.8539   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.0101   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    4.3480   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -0.5029    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    1.9110    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC[C@@]1(C)CCCN2CCC3=C(OC4=CC=CC=C34)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1

> <INCHI_KEY>
OCUKPFWNSAAHRP-QZTJIDSGSA-N

> <FORMULA>
C18H23NO2

> <MOLECULAR_WEIGHT>
285.387

> <EXACT_MASS>
285.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29634752198893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-(methoxymethyl)-3-methyl-17-oxa-7-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.0491178386666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.412023749069867

> <JCHEM_POLAR_SURFACE_AREA>
25.610000000000003

> <JCHEM_REFRACTIVITY>
83.83670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-(methoxymethyl)-3-methyl-17-oxa-7-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$