15344754
  -OEChem-12152013053D

 45 46  0     1  0  0  0  0  0999 V2000
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   -2.8443   -2.8898    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.2641   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.7036    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.3549   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5367   -0.8335    0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6714   -2.1177   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -0.0319   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -2.4671   -0.8028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8331   -1.2791   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.6007    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -0.5113    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.2673   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4662    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.0481   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    3.8781    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    0.0251   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.1739    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.0718    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.2003   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    0.5771   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -2.9639    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.0261   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.7759   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -0.1961    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.3094   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.5281   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.0559   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    1.8857    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.3665    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.4265    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.3022   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -3.1295    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.6477    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    2.3115   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    3.1807   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.9868   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    4.6866    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    4.2547    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    3.6372    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.1365    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.2991    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.9699   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.8045   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.4141   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
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 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)[C@]1(O)C[C@@H](O)CC[C@H]1CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m0/s1

> <INCHI_KEY>
LQJLLAOISDVBJM-OFQRWUPVSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941577607704959

> <JCHEM_AVERAGE_POLARIZABILITY>
31.327339900888973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,6S)-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9903489663333327

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.272913226013705

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69576684439985

> <JCHEM_PKA_STRONGEST_BASIC>
9.230890902378194

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
79.89509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$