Mrv1572004221604512D          

 51 54  0  0  1  0            999 V2000
    1.4676   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.3233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1820    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.3233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3903   -0.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4676    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1048   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8965   -1.5608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -1.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  6  0  0  0
 26  8  1  0  0  0  0
 27 16  2  0  0  0  0
 17 28  1  6  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 21  1  0  0  0  0
 22 33  1  6  0  0  0
 35 34  2  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 35  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
 47 37  1  0  0  0  0
 47 44  1  0  0  0  0
 47 45  2  0  0  0  0
 47 46  2  0  0  0  0
 10 48  1  6  0  0  0
 14 49  1  6  0  0  0
 15 50  1  1  0  0  0
 17 51  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018426

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O.[H][C@]1(O)[C@]2([H])C(=C)C3=C(Cl)C=CC(O)=C3C(=O)C2=C(O)[C@]2(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1

> <INCHI_KEY>
FYSVKUUNXYGFLA-CCHMMTNSSA-N

> <FORMULA>
C29H27ClN2O14S

> <MOLECULAR_WEIGHT>
695.05

> <EXACT_MASS>
694.0871524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14441349292506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,12aS)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid; 2-hydroxy-5-sulfobenzoic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-4.825262992331883

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3672834476480893

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8646485400955326

> <JCHEM_PKA_STRONGEST_BASIC>
13.727678892664109

> <JCHEM_POLAR_SURFACE_AREA>
182.61

> <JCHEM_REFRACTIVITY>
129.41079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
samil; sulfosalicylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Meclocycline sulfosalicylate

> <CAS>
73816-42-9

$$$$