Mrv1909 12021903372D          

 35 38  0  0  0  0            999 V2000
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    0.7144    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7144   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  9 18  1  0  0  0  0
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 22 28  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  1  0  0  0  0
 22 24  2  0  0  0  0
 30 32  1  0  0  0  0
  1 34  1  1  0  0  0
 10 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13092

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1

> <INCHI_KEY>
GGQJXCQBBONZFX-IWVLMIASSA-N

> <FORMULA>
C22H21ClN2O8

> <MOLECULAR_WEIGHT>
476.87

> <EXACT_MASS>
476.0986433

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0473727228895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.9738620555060926

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.003731273271385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9491225493875333

> <JCHEM_PKA_STRONGEST_BASIC>
8.818231999251575

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
118.47419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13092

> <SECONDARY_ACCESSION_NUMBERS>
DB06798; DB05709

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Meclocycline

> <SYNONYMS>
Meclociclina; Meclocycline; Meclocyclinum

> <SALTS>
Meclocycline sulfosalicylate

$$$$