Mrv1909 12152018042D          

 35 39  0  0  1  0            999 V2000
    0.3020    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6562   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3465    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1997    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    4.6975    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  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  1  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 15 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16079

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)N1CC(CCN2CCOCC2)C1)[C@@]1(C)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1

> <INCHI_KEY>
QJWJPMLDQYEPPW-AUKZVGPFSA-N

> <FORMULA>
C26H42N2O6

> <MOLECULAR_WEIGHT>
478.63

> <EXACT_MASS>
478.30428708

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7878800836421862

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23474762942999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl 3-[2-(morpholin-4-yl)ethyl]azetidine-1-carboxylate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.0309443516666663

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.569878675076406

> <JCHEM_POLAR_SURFACE_AREA>
76.30000000000001

> <JCHEM_REFRACTIVITY>
128.56959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 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>
DB16079

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aclimostat

> <SYNONYMS>
Aclimostat

$$$$