Mrv1909 12152018052D          

 20 21  0  0  1  0            999 V2000
    0.3683    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0572   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9966   -4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1178   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16100

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16100

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Axomadol

> <SYNONYMS>
Axomadol; Bn-110 free base; Bn110 free base; Grt-151 free base; Grt151 free base

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