Mrv1652306031606092D          

 33 36  0  0  0  0            999 V2000
   -2.4790    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 15 10  2  0  0  0  0
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 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
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 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042745

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(O)=N)C1=O)C1(C)OC(=O)C2=C(O)C=CC(Cl)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)

> <INCHI_KEY>
ZDCFZNSICAQKSV-UHFFFAOYSA-N

> <FORMULA>
C22H23ClN2O8

> <MOLECULAR_WEIGHT>
478.88

> <EXACT_MASS>
478.1142934

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.273749141801474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-3.4094640978338924

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
0.886303658244584

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9084696097226095

> <JCHEM_PKA_STRONGEST_BASIC>
14.009051644870793

> <JCHEM_POLAR_SURFACE_AREA>
168.45

> <JCHEM_REFRACTIVITY>
127.54459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isochlortetracyclin

> <CAS>
514-53-4

$$$$