931
  Mrv0541 02231215062D          

 32 35  0  0  1  0            999 V2000
    4.8066    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    1.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8066    0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4927   -0.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1787   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0984   -0.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  2  0  0  0  0
  7 28  2  0  0  0  0
  8 30  1  0  0  0  0
 15  9  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015066

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O8/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/h4-6,10,13-15,17,25,27,29,32H,1H2,2-3H3,(H2,23,31)/t10-,13?,14-,15+,17+,22+/m1/s1

> <INCHI_KEY>
IWFHNYCDKMICPE-LKTMJOCVSA-N

> <FORMULA>
C22H22N2O8

> <MOLECULAR_WEIGHT>
442.4187

> <EXACT_MASS>
442.13761569

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06610392576466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.4763370029843788

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.750110500081376

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207877697719158

> <JCHEM_PKA_STRONGEST_BASIC>
6.159159053007751

> <JCHEM_POLAR_SURFACE_AREA>
178.45999999999998

> <JCHEM_REFRACTIVITY>
111.57109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacycline

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0015066

> <GENERIC_NAME>
Methacycline

> <SYNONYMS>
Metacycline; Methacyclin

$$$$