Mrv1652306031608542D          

 29 30  0  0  0  0            999 V2000
    2.0158   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -3.7567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.2558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5565   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.2817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.0000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_ID>
CHEM045182

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mn].CC1=CC(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C([O-])=O)=C(C=C1Cl)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN2O6S.Mn/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/p-1/b21-16-;

> <INCHI_KEY>
HRRPTVYGZWKKSY-PLMZOXRSSA-M

> <FORMULA>
C18H12ClMnN2O6S

> <MOLECULAR_WEIGHT>
474.75

> <EXACT_MASS>
473.949053

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3494806834087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-4-[2-(4-chloro-5-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate manganese

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.789196066486309

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.955730710252437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.54435270218233

> <JCHEM_PKA_STRONGEST_BASIC>
1.1260729232981113

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
115.28259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[2-(4-chloro-5-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylate manganese

> <JCHEM_VEBER_RULE>
0

> <NAME>
manganese, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid complex

> <CAS>
12238-31-2

$$$$