Mrv1909 03112014082D          

 31 33  0  0  0  0            999 V2000
   -1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11513

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(=O)OCC(CN1CCCCC1)OC(=O)N([H])C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)

> <INCHI_KEY>
YUGZHQHSNYIFLG-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O4

> <MOLECULAR_WEIGHT>
397.475

> <EXACT_MASS>
397.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9471871020193604

> <JCHEM_AVERAGE_POLARIZABILITY>
42.351950596761355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propyl N-phenylcarbamate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.417747419333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.33192234741149

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.729644098533953

> <JCHEM_PKA_STRONGEST_BASIC>
8.253719673507495

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
112.95150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11513

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Diperodon

> <SYNONYMS>
Diperodón; Diperodon; Dipérodon; Diperodonum

> <INTERNATIONAL_BRANDS>
Proctodon

> <SALTS>
Diperodon hydrochloride

$$$$