Mrv1909 03112014032D          

 35 37  0  0  1  0            999 V2000
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    3.2218    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -1.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0784    0.6489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7929   -0.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3639   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -0.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3505    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -0.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0650    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -1.4136    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
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 25 29  1  0  0  0  0
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 20 22  2  0  0  0  0
 26 28  1  0  0  0  0
  4 30  1  1  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6  3  1  1  0  0  0
 15  2  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  2  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000040

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1

> <INCHI_KEY>
GVSJQNRGSCOSNJ-KBHRXELFSA-N

> <FORMULA>
C21H22Cl2N2O8

> <MOLECULAR_WEIGHT>
501.31

> <EXACT_MASS>
500.0753211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0417143430815354

> <JCHEM_AVERAGE_POLARIZABILITY>
43.663638210972465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-3.1798590915392784

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.988181464323453

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9383163531443923

> <JCHEM_PKA_STRONGEST_BASIC>
9.037355201329502

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
114.35489999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000040

> <NAME>
Demeclocycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00618

> <DRUG_NAME>
Demeclocycline

> <CAS_NUMBER>
64-73-3

> <UNII>
29O079NTYT

$$$$