Mrv1909 12152018172D          

 28 29  0  0  0  0            999 V2000
   -0.8166   -6.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -6.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -6.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -6.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -6.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -8.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -8.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -8.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -8.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -8.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -8.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -9.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -8.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -8.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -8.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729   -7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -8.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -7.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998   -7.7087    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16271

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=C(OC)C=C(C=C1OC)C(=O)NCC1(CCOCC1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)

> <INCHI_KEY>
JQUVQWMHZSYCRQ-UHFFFAOYSA-N

> <FORMULA>
C21H34N2O5

> <MOLECULAR_WEIGHT>
394.512

> <EXACT_MASS>
394.246772203

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922671553946308

> <JCHEM_AVERAGE_POLARIZABILITY>
44.818819848878164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butoxy-N-{[4-(dimethylamino)oxan-4-yl]methyl}-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.802046726

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33706437568741

> <JCHEM_PKA_STRONGEST_BASIC>
9.108291369962792

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
109.68049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16271

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Opiranserin

> <SYNONYMS>
Opiranserin; Vvz-149 free base

$$$$