Mrv1572004031621022D          

 35 37  0  0  0  0            999 V2000
    0.7144    1.2036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8578    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -2.4412    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 20  1  1  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  3 34  1  1  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
 22  5  1  0  0  0  0
 17  6  2  0  0  0  0
 23  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 18  8  2  0  0  0  0
 14  9  1  0  0  0  0
  9 33  1  1  0  0  0
 12  9  1  0  0  0  0
 10 16  1  1  0  0  0
 19 11  2  0  0  0  0
 13 11  1  0  0  0  0
 12 24  1  1  0  0  0
 14 13  1  0  0  0  0
 26 13  2  0  0  0  0
 14 27  1  1  0  0  0
 21 15  1  0  0  0  0
 25 15  2  0  0  0  0
 31 16  1  0  0  0  0
 32 16  1  0  0  0  0
 28 19  1  0  0  0  0
 30 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  2  0  0  0  0
M  CHG  2  16   1  35  -1
M  END
> <DATABASE_ID>
DBSALT000897

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1

> <INCHI_KEY>
RUYHIJHUVHIMIR-CVHRZJFOSA-N

> <FORMULA>
C22H25ClN2O8

> <MOLECULAR_WEIGHT>
480.9

> <EXACT_MASS>
480.1299435

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22782396571536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-3.2892043952481247

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.079916270340789

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9269238848611794

> <JCHEM_PKA_STRONGEST_BASIC>
7.4648580292141045

> <JCHEM_POLAR_SURFACE_AREA>
182.82

> <JCHEM_REFRACTIVITY>
124.90879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-aminium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000897

> <NAME>
Doxycycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00254

> <DRUG_NAME>
Doxycycline

> <CAS_NUMBER>
10592-13-9

> <UNII>
4182Z6T2ET

$$$$