Mrv1572004191601082D          

 36 38  0  0  1  0            999 V2000
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   -2.1230    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    0.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8783   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    0.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4494   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8375   -1.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6941   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4494   -0.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1230    1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
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  9 34  1  1  0  0  0
 10 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003985

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(C=CC=C1O)[C@@]2(C)O

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

> <INCHI_KEY>
XMEVHPAGJVLHIG-FMZCEJRJSA-N

> <FORMULA>
C22H25ClN2O8

> <MOLECULAR_WEIGHT>
480.9

> <EXACT_MASS>
480.1299435

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75438307482824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-5.332940609922931

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.628626425094751

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7536805837133747

> <JCHEM_PKA_STRONGEST_BASIC>
13.683108832406964

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
125.12489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tetracycline hydrochloride

> <CAS>
64-75-5

> <SYNONYMS>
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-

$$$$