Mrv0541 09041413272D          

 41 48  0  0  0  0            999 V2000
   -2.4812   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.8702    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.8712    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8665    0.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.0810    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
  4  3  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
  6  5  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 18 17  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 20 19  1  0  0  0  0
 27 19  2  0  0  0  0
 29 20  2  0  0  0  0
 22 21  1  0  0  0  0
 28 21  2  0  0  0  0
 30 22  2  0  0  0  0
 24 23  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 37 25  1  0  0  0  0
 33 26  1  0  0  0  0
 38 26  1  0  0  0  0
 34 27  1  0  0  0  0
 37 27  1  0  0  0  0
 35 28  1  0  0  0  0
 38 28  1  0  0  0  0
 34 29  1  0  0  0  0
 39 29  1  0  0  0  0
 35 30  1  0  0  0  0
 40 30  1  0  0  0  0
 36 31  1  0  0  0  0
 39 31  1  0  0  0  0
 36 32  1  0  0  0  0
 40 32  1  0  0  0  0
M  CHG  3  34  -1  35  -1  41   2
M  END
> <DATABASE_ID>
T3D1147

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn++].N1C2=C3C=CC=CC3=C1NC1=C3C=CC=CC3=C(NC3=C4C=CC=CC4=C(N3)NC3=C4C=CC=CC4=C(N2)[N-]3)[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22N8.Mn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2

> <INCHI_KEY>
LRCHRAOPRIWQNK-UHFFFAOYSA-N

> <FORMULA>
C32H22MnN8

> <MOLECULAR_WEIGHT>
573.5087

> <EXACT_MASS>
573.13479238

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48903417614524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(36),3,5,7,9,12,14,16,18,21,23,25,27,30,32,34-hexadecaene-37,39-diide

> <JCHEM_LOGP>
8.280873208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.791206697394973

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.220223589936026

> <JCHEM_POLAR_SURFACE_AREA>
120.51999999999998

> <JCHEM_REFRACTIVITY>
151.54459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(36),3,5,7,9,12,14,16,18,21,23,25,27,30,32,34-hexadecaene-37,39-diide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1147

> <NAME>
Manganese phthalocyanine

> <CAS>
14325-24-7

> <SYNONYMS>
Manganese(II) phthalocyanine; Phthalocyanine manganese; Phthalocyanine, manganese

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Manganese Compound; Pollutant; Food Toxin; Synthetic Compound

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