Mrv0541 04191212132D          

 34 37  0  0  1  0            999 V2000
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    7.7172   -5.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2882   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4316   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5737   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0027   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00618

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t6-,7-,14-,15-,21-/m0/s1

> <INCHI_KEY>
FMTDIUIBLCQGJB-SEYHBJAFSA-N

> <FORMULA>
C21H21ClN2O8

> <MOLECULAR_WEIGHT>
464.853

> <EXACT_MASS>
464.098643365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5573242446556794

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3287112298128

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00618

> <SECONDARY_ACCESSION_NUMBERS>
APRD00272

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Demeclocycline

> <SYNONYMS>
[4S-(4α,4aα,5aα,6β,12aα)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide; 6-demethyl-7-chlorotetracycline; 7-chloro-6-demethyltetracycline; Demeclociclina; Demeclocycline; Demeclocyclinum; Demethylchlortetracyclin; Demethylchlortetracycline; DMCT; DMCTC

> <PRODUCTS>
Declomycin; Declomycin - Tab 300mg; Declomycin Tab 150mg; Declomycin Tab 300mg; Demeclocycline Hydrochloride

> <INTERNATIONAL_BRANDS>
Declostatin; Ledermycin

> <SALTS>
Demeclocycline calcium; Demeclocycline hydrochloride

$$$$