Mrv1909 11181917492D          

 39 41  0  0  0  0            999 V2000
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   -0.7145    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1436    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4313    0.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4271    0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0021    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5728    1.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1436   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0  0  0  0
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 16  5  2  0  0  0  0
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 19 10  1  0  0  0  0
  1 20  1  1  0  0  0
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 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
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  6 34  1  1  0  0  0
  9  2  1  0  0  0  0
  3  7  2  0  0  0  0
 12 10  2  0  0  0  0
 29 30  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001631

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.[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(C=CC=C1O)[C@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.H3O4P/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;1-5(2,3)4/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/t9-,10-,15-,21-,22-;/m0./s1

> <INCHI_KEY>
WXDJNRXQVCECPF-IZGCTLQUSA-N

> <FORMULA>
C22H27N2O12P

> <MOLECULAR_WEIGHT>
542.434

> <EXACT_MASS>
542.130161315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04188336718505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6R,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; phosphoric acid

> <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>
181.62

> <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>
DBSALT001631

> <NAME>
Tetracycline phosphate

> <DRUG_DRUGBANK_ID>
DB00759

> <DRUG_NAME>
Tetracycline

> <CAS_NUMBER>
13930-32-0

> <UNII>
NZ662XY5PP

$$$$