Mrv1909 08112015242D          

 34 35  0  0  0  0            999 V2000
    0.5389    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.4875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    0.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -1.0385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  CHG  2  24   1  34  -1
M  END
> <DATABASE_ID>
DBSALT002964

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C([O-])=O.CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)

> <INCHI_KEY>
SSAJNPNVUYMUCI-UHFFFAOYSA-N

> <FORMULA>
C26H35NO7

> <MOLECULAR_WEIGHT>
473.566

> <EXACT_MASS>
473.241352471

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892048972262312

> <JCHEM_AVERAGE_POLARIZABILITY>
44.823541159146785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl(2-{[3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoyl]oxy}ethyl)azanium hydrogen oxalate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
4.582761381666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962059476101427

> <JCHEM_POLAR_SURFACE_AREA>
39.97

> <JCHEM_REFRACTIVITY>
124.78569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002964

> <NAME>
Nafronyl oxalate

> <DRUG_DRUGBANK_ID>
DB13588

> <DRUG_NAME>
Naftidrofuryl

> <CAS_NUMBER>
3200-06-4

> <UNII>
5ADB8D9388

$$$$