Mrv1572004221605312D          

 58 63  0  0  0  0            999 V2000
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   -3.9214   -1.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5865   -1.3838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.9518    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9070    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 27  9  2  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 25  2  0  0  0  0
 30 14  1  0  0  0  0
 30 26  2  0  0  0  0
 30 29  1  0  0  0  0
 31 15  2  0  0  0  0
 31 16  1  0  0  0  0
 32 17  2  0  0  0  0
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 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 35  2  0  0  0  0
 38 26  1  0  0  0  0
 38 36  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 39  2  0  0  0  0
 42 40  2  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 31  1  0  0  0  0
 45 41  1  0  0  0  0
 46 32  1  0  0  0  0
 46 42  1  0  0  0  0
 47 35  1  0  0  0  0
 47 43  2  0  0  0  0
 47 45  1  0  0  0  0
 48 36  1  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 49  2  0  0  0  0
 52 49  2  0  0  0  0
 53 50  2  0  0  0  0
 54 50  2  0  0  0  0
 55  1  1  0  0  0  0
 55 37  1  0  0  0  0
 56  2  1  0  0  0  0
 56 38  1  0  0  0  0
M  CHG  4  47   1  48   1  57  -1  58  -1
M  END
> <DATABASE_ID>
CHEM019201

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].[Cl-].COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
FSVCQIDHPKZJSO-UHFFFAOYSA-L

> <FORMULA>
C40H30Cl2N10O6

> <MOLECULAR_WEIGHT>
817.64

> <EXACT_MASS>
816.1726841

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
78.48132078832535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3,3'-dimethoxy-4'-[3-(4-nitrophenyl)-5-phenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl]-[1,1'-biphenyl]-4-yl}-3-(4-nitrophenyl)-5-phenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium dichloride

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.42005161705651

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-1.74979899652612

> <JCHEM_POLAR_SURFACE_AREA>
179.27999999999994

> <JCHEM_REFRACTIVITY>
275.25999999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3,3'-dimethoxy-4'-[3-(4-nitrophenyl)-5-phenyl-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl]-[1,1'-biphenyl]-4-yl}-3-(4-nitrophenyl)-5-phenyl-1,2λ⁵,3,4-tetrazol-2-ylium dichloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nitroblue tetrazolium dichloride

> <CAS>
298-83-9

$$$$