Mrv1572004191602562D          

 41 48  0  0  0  0            999 V2000
   -2.4812   -3.0810    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   -3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.4488    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
   -2.4780    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
    2.4451    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    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    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    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
   -0.8458   -0.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.8573    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0134   -2.0488    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0466    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
    5.5791    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 29  1  0  0  0  0
 35 28  2  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38 26  2  0  0  0  0
 38 28  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  CHG  3  36  -1  37  -1  41   2
M  END
> <DATABASE_ID>
CHEM010258

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cu++].[N-]1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C([N-]C4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H16N8.Cu/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;/h1-16H;/q-2;+2

> <INCHI_KEY>
XCJYREBRNVKWGJ-UHFFFAOYSA-N

> <FORMULA>
C32H16CuN8

> <MOLECULAR_WEIGHT>
576.082

> <EXACT_MASS>
575.079391

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10936562872664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(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(37),3(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-2,38-diide

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
6.4891629779999995

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.924703281959545

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.516296525037

> <JCHEM_PKA_STRONGEST_BASIC>
2.5165173401713123

> <JCHEM_POLAR_SURFACE_AREA>
103.12

> <JCHEM_REFRACTIVITY>
156.9528

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(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(37),3(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-2,38-diide

> <JCHEM_VEBER_RULE>
0

> <NAME>
pigment blue 15

> <CAS>
147-14-8

> <SYNONYMS>
copper phthalocyanine; Copper, phthalocyaninato-

$$$$