Mrv1909 11181900112D          

 36 38  0  0  0  0            999 V2000
    4.2784    0.3243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    0.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3358    1.1245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4086   -0.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0478   -0.1194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.3236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4086   -0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -0.9444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    2.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.0813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5100   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    2.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 23 25  2  0  0  0  0
 31 32  1  0  0  0  0
  2 34  1  1  0  0  0
  9 35  1  1  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000645

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[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.ClH/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);1H/t12-,13-,14+,17+,21-,22+;/m1./s1

> <INCHI_KEY>
UBDNTYUBJLXUNN-IFLJXUKPSA-N

> <FORMULA>
C22H25ClN2O9

> <MOLECULAR_WEIGHT>
496.9

> <EXACT_MASS>
496.1248581

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <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 hydrochloride

> <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>
DBSALT000645

> <NAME>
Oxytetracycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00595

> <DRUG_NAME>
Oxytetracycline

> <CAS_NUMBER>
2058-46-0

> <UNII>
4U7K4N52ZM

$$$$