Mrv1652306031608312D          

 40 48  0  0  0  0            999 V2000
   12.4736    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5074    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    6.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    6.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0459    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0797    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2514    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    4.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943    2.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    0.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    3.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    2.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    0.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    3.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    1.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    4.0036    0.0000 N   0  0  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  2  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  1  0  0  0  0
 16  8  1  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  2  0  0  0  0
 24 16  2  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  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 34 29  2  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  2  0  0  0  0
 37 25  1  0  0  0  0
 37 27  2  0  0  0  0
 38 26  2  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 39 31  2  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044732

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(=C1)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)C1=CC=CC=C41)C1=CC=CC=C31)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C32H16N8/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/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31+,40-30-,40-32+

> <INCHI_KEY>
LOWPZDCTVDWTBN-SLFSKHIISA-N

> <FORMULA>
C32H16N8

> <MOLECULAR_WEIGHT>
512.536

> <EXACT_MASS>
512.149792547

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10945136553654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaene

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.864144213333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.314988485453131

> <JCHEM_POLAR_SURFACE_AREA>
98.88

> <JCHEM_REFRACTIVITY>
154.11599999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaene

> <JCHEM_VEBER_RULE>
0

> <NAME>
[29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]

> <CAS>
14320-04-8

$$$$