Mrv1909 12152018022D          

 33 35  0  0  1  0            999 V2000
    1.0518   -3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3413   -2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7538   -1.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.8809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6052   -1.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    1.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    1.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2727    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0509    0.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.8371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8094   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24  5  1  0  0  0  0
 24 25  1  1  0  0  0
  2 26  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16031

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC\C(=N/O)[C@](C)(CCCO)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1

> <INCHI_KEY>
OBKBVSFXEIFOMS-YVABUZGXSA-N

> <FORMULA>
C26H47NO2

> <MOLECULAR_WEIGHT>
405.667

> <EXACT_MASS>
405.360679757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.088650937929714e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08054897549969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-(hydroxyimino)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.987411653333331

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.829613036671137

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.484347613340631

> <JCHEM_PKA_STRONGEST_BASIC>
2.578325804044385

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
121.79419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-04 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>
DB16031

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TRO40303

$$$$