Mrv1533007131513482D          

 38 40  0  0  1  0            999 V2000
    1.4869   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2013   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2013    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3710   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4869    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5144    0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 15 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  6  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026380

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1

> <INCHI_KEY>
XQTWDDCIUJNLTR-CVHRZJFOSA-N

> <FORMULA>
C22H26N2O9

> <MOLECULAR_WEIGHT>
462.455

> <EXACT_MASS>
462.163830425

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2070733757908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-5.219303978494502

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6410315317430682

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7224942559404264

> <JCHEM_PKA_STRONGEST_BASIC>
13.835224252857259

> <JCHEM_POLAR_SURFACE_AREA>
182.61

> <JCHEM_REFRACTIVITY>
124.82849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-doxycycline hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Invertin

$$$$