Mrv1909 11181917472D          

 35 37  0  0  1  0            999 V2000
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   -1.5887   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2690    0.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5546   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1598    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9835   -0.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9835    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    0.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8743   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 27  2  0  0  0  0
  2  3  1  0  0  0  0
  3 28  2  0  0  0  0
  4 12  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5 14  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
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  8 11  1  0  0  0  0
 11  2  1  0  0  0  0
 11 35  1  1  0  0  0
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 12 16  1  1  0  0  0
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 13 19  2  0  0  0  0
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 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000361

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1

> <INCHI_KEY>
XMEVHPAGJVLHIG-FMZCEJRJSA-N

> <FORMULA>
C22H25ClN2O8

> <MOLECULAR_WEIGHT>
480.9

> <EXACT_MASS>
480.1299435

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.893699425471404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-3.492667918322273

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.362257649392889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.256569168998453

> <JCHEM_PKA_STRONGEST_BASIC>
9.253663980749181

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
114.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000361

> <NAME>
Tetracycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00759

> <DRUG_NAME>
Tetracycline

> <CAS_NUMBER>
64-75-5

> <UNII>
P6R62377KV

$$$$