Mrv1572004221604412D          

 37 39  0  0  1  0            999 V2000
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   -0.7939    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7939    0.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7785    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3496    0.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3496   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7785    1.6042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3496   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0794   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0640    1.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
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 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  7  1  0  0  0  0
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 14 24  1  1  0  0  0
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 29 18  1  0  0  0  0
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 31 20  1  0  0  0  0
 21 32  1  1  0  0  0
  6 34  1  1  0  0  0
  7 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018222

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]1(O)C2=C(Cl)C=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])C[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8.ClH/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);1H/t6-,7-,14-,15-,21-;/m0./s1

> <INCHI_KEY>
GVSJQNRGSCOSNJ-KBHRXELFSA-N

> <FORMULA>
C21H22Cl2N2O8

> <MOLECULAR_WEIGHT>
501.31

> <EXACT_MASS>
500.0753211

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8975418265634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-5.009529914629203

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3463074225442107

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9021751577002464

> <JCHEM_PKA_STRONGEST_BASIC>
13.58519743926316

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
125.29149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
declomycin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Demeclocycline hydrochloride

> <CAS>
64-73-3

$$$$