Mrv1909 11181900122D          

 37 38  0  0  0  0            999 V2000
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   -1.1283   -2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7048    0.6038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0398   -0.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4169   -0.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0005    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0398   -1.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -1.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -0.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8792   -0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6057    0.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
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  8 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
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 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
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 30 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 24 26  2  0  0  0  0
 32 33  1  0  0  0  0
  3 35  1  1  0  0  0
 10 36  1  1  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001618

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[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/C22H24N2O9.2H2O/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);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1

> <INCHI_KEY>
SRRPEXWCHWWJOC-JEKSYDDFSA-N

> <FORMULA>
C22H28N2O11

> <MOLECULAR_WEIGHT>
496.469

> <EXACT_MASS>
496.16930973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.218888290245594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-4.542687561099612

> <ALOGPS_LOGS>
-2.52

> <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>
8.290952003747398

> <JCHEM_POLAR_SURFACE_AREA>
201.85

> <JCHEM_REFRACTIVITY>
115.39819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001618

> <NAME>
Oxytetracycline dihydrate

> <DRUG_DRUGBANK_ID>
DB00595

> <DRUG_NAME>
Oxytetracycline

> <CAS_NUMBER>
6153-64-6

> <UNII>
X20I9EN955

$$$$