Mrv1909 11181900222D          

 36 38  0  0  0  0            999 V2000
   -3.9608   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1028   -0.1192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1029    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -0.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261   -0.1192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260    0.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0406    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2463    1.9432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -1.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.9432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3260    1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -0.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -2.5942    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 10  1  0  0  0  0
  3 19  1  0  0  0  0
  9  8  1  0  0  0  0
  7 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  1  0  0  0
  8 22  1  0  0  0  0
  5  4  2  0  0  0  0
  8 23  1  6  0  0  0
  4  1  1  0  0  0  0
 12 24  1  1  0  0  0
  5  6  1  0  0  0  0
 11 25  1  0  0  0  0
  9 12  1  0  0  0  0
 14 26  1  1  0  0  0
 10 11  2  0  0  0  0
 13 27  1  1  0  0  0
 11 14  1  0  0  0  0
 18 28  1  1  0  0  0
 13 12  1  0  0  0  0
 15 29  2  0  0  0  0
 13 14  1  0  0  0  0
 17 30  1  0  0  0  0
  1  2  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2  3  1  0  0  0  0
 31 33  2  0  0  0  0
  3  6  2  0  0  0  0
 28 34  1  0  0  0  0
  5  8  1  0  0  0  0
 28 35  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  3  19  -1  25  -1  36   2
M  END
> <DATABASE_ID>
DBSALT001855

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C([O-])C=CC=C4[C@@]3(C)O)=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9.Ca/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1

> <INCHI_KEY>
QJHKFWPAQRFQBG-IFLJXUKPSA-L

> <FORMULA>
C22H22CaN2O9

> <MOLECULAR_WEIGHT>
498.501

> <EXACT_MASS>
498.0951212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88423912693264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-4.542687561099612

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.283026120342497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.182831158565855

> <JCHEM_PKA_STRONGEST_BASIC>
8.290952003747394

> <JCHEM_POLAR_SURFACE_AREA>
207.51

> <JCHEM_REFRACTIVITY>
136.49879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001855

> <NAME>
Oxytetracycline monocalcium

> <DRUG_DRUGBANK_ID>
DB00595

> <DRUG_NAME>
Oxytetracycline

> <CAS_NUMBER>
7179-50-2

> <UNII>
M90SJ24J2X

$$$$