Mrv0541 02231214412D          
 
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    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00453

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=GJGDLRSSCNAKGL-KMVLDZISSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28660430849736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
508.124858115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN2O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.2647724806416107

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
508.906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.395693087131214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.01265563181428142

> <JCHEM_PKA_STRONGEST_BASIC>
8.229471529908187

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
124.99159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00453

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clomocycline

> <SYNONYMS>
Chlormethylenecycline; Clomociclina; Clomocyclinum

$$$$