Mrv1909 01232000142D          

 40 42  0  0  1  0            999 V2000
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    6.4139    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4960   -0.4757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9328    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    0.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6473   -0.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9328   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.4757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9251   -1.3006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    0.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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  8 25  1  0  0  0  0
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 16 27  1  0  0  0  0
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 14 33  1  1  0  0  0
 18 34  1  1  0  0  0
 23 35  1  1  0  0  0
 17 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 15 39  1  1  0  0  0
 15 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001619

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O8.H2O4S/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;1-5(2,3)4/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);(H2,1,2,3,4)/t7-,8-,15-,21-,22-;/m0./s1

> <INCHI_KEY>
GQUMQTDURIYYIA-MRFRVZCGSA-N

> <FORMULA>
C22H25ClN2O12S

> <MOLECULAR_WEIGHT>
576.95

> <EXACT_MASS>
576.0816731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5427778738315601

> <JCHEM_AVERAGE_POLARIZABILITY>
46.011106776616295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; sulfuric acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.8981170487198917

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.011157126883931

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9854296039033854

> <JCHEM_PKA_STRONGEST_BASIC>
9.043365094975377

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
118.99309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlortetracycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001619

> <NAME>
Chlortetracycline bisulfate

> <DRUG_DRUGBANK_ID>
DB09093

> <DRUG_NAME>
Chlortetracycline

> <CAS_NUMBER>
27823-62-7

> <UNII>
1D06KZ672I

$$$$