Mrv1909 12021903382D          

 49 52  0  0  0  0            999 V2000
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    3.0820   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4903    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6531   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2254   -0.8807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
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  6 10  1  0  0  0  0
  3 14  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 29 36  2  0  0  0  0
 15 37  2  0  0  0  0
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 31 40  1  0  0  0  0
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 20 42  1  1  0  0  0
 17 43  1  0  0  0  0
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 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002414

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(=CC=C1O)S(O)(=O)=O.[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.C7H6O6S/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;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1

> <INCHI_KEY>
FYSVKUUNXYGFLA-CCHMMTNSSA-N

> <FORMULA>
C29H27ClN2O14S

> <MOLECULAR_WEIGHT>
695.05

> <EXACT_MASS>
694.0871524

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81904378500846

> <JCHEM_BIOAVAILABILITY>
0

> <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; 2-hydroxy-5-sulfobenzoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.9738620551516943

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.0037313104826175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9491225493908746

> <JCHEM_PKA_STRONGEST_BASIC>
8.818232563837054

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
118.47419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <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>
DBSALT002414

> <NAME>
Meclocycline sulfosalicylate

> <DRUG_DRUGBANK_ID>
DB13092

> <DRUG_NAME>
Meclocycline

> <CAS_NUMBER>
73816-42-9

> <UNII>
46VZA7RX2B

$$$$