Mrv1572004061618422D          

 37 38  0  0  0  0            999 V2000
   -2.8578    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    2.3089    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.5167    2.3089    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  36  -1  37   1
M  END
> <DATABASE_ID>
DBSALT000721

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[Cl-].[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1

> <INCHI_KEY>
GLMUAFMGXXHGLU-VQAITOIOSA-N

> <FORMULA>
C23H28ClN3O7

> <MOLECULAR_WEIGHT>
493.94

> <EXACT_MASS>
493.161578

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.18132217488808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide chloride

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-2.5430357194867814

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.627752927141634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.904768294879575

> <JCHEM_PKA_STRONGEST_BASIC>
7.899489219192868

> <JCHEM_POLAR_SURFACE_AREA>
164.63000000000002

> <JCHEM_REFRACTIVITY>
122.54019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen minocycline chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000721

> <NAME>
Minocycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01017

> <DRUG_NAME>
Minocycline

> <CAS_NUMBER>
13614-98-7

> <UNII>
0020414E5U

$$$$