Mrv1909 11242018162D          

 69 74  0  0  0  0            999 V2000
    5.6757    0.5294    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1179    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8395   -0.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1179   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7066   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0150   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    0.6918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -1.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    1.8318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5428    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -3.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8222   -3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -5.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1006   -4.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8222   -5.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -4.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2335   -5.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9552   -4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -5.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -2.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -3.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -2.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -3.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -6.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -6.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -5.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -5.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -5.9746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -2.6881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3973   -2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33  5  2  0  0  0  0
 34  3  1  0  0  0  0
  2 35  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 16 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 15 28  1  1  0  0  0
 13 29  1  1  0  0  0
 13  4  1  0  0  0  0
 12 30  1  6  0  0  0
 11  6  1  0  0  0  0
 31 10  1  0  0  0  0
 32  7  1  0  0  0  0
 67 39  2  0  0  0  0
 68 37  1  0  0  0  0
 36 69  1  1  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 36  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 36  1  0  0  0  0
 55 54  2  0  0  0  0
 56 53  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 50 59  1  1  0  0  0
 60 59  1  0  0  0  0
 61 59  1  0  0  0  0
 49 62  1  1  0  0  0
 47 63  1  1  0  0  0
 47 38  1  0  0  0  0
 46 64  1  6  0  0  0
 45 40  1  0  0  0  0
 65 44  1  0  0  0  0
 66 41  1  0  0  0  0
M  CHG  3   1   2  32  -1  66  -1
M  END
> <DATABASE_ID>
DBSALT003076

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C21H21ClN2O8.Ca/c2*1-24(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;/h2*3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);/q;;+2/p-2/t2*6-,7-,14-,15-,21-;/m00./s1

> <INCHI_KEY>
UXOZEKMTWNWUFI-IQDXIELBSA-L

> <FORMULA>
C42H40CaCl2N4O16

> <MOLECULAR_WEIGHT>
967.77

> <EXACT_MASS>
966.1442275

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5573242446556774

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25565512760014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((5S,5aS,6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-5,8,10a,11-tetrahydroxy-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-1-olate)

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-3.179859091539279

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.988181464323455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9383163531443977

> <JCHEM_PKA_STRONGEST_BASIC>
9.0373552013295

> <JCHEM_POLAR_SURFACE_AREA>
184.45

> <JCHEM_REFRACTIVITY>
124.90519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-8-hydroxyquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003076

> <NAME>
Demeclocycline calcium

> <DRUG_DRUGBANK_ID>
DB00618

> <DRUG_NAME>
Demeclocycline

> <CAS_NUMBER>
17146-81-5

> <UNII>
SD6S4YY5HP

$$$$