Mrv1572004191601242D          

 50 51  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 17  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  3  2  0  0  0  0
 18  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  2  0  0  0  0
 22 10  1  0  0  0  0
 22 16  2  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 26 23  2  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 14  1  0  0  0  0
 29 28  2  0  0  0  0
 30 24  2  0  0  0  0
 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  4  0  0  0
 34 32  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  2  0  0  0  0
 37 29  1  4  0  0  0
 37 33  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 30  1  0  0  0  0
 42 31  2  0  0  0  0
 43 31  1  0  0  0  0
 47 22  1  0  0  0  0
 47 44  1  0  0  0  0
 47 45  2  0  0  0  0
 47 46  2  0  0  0  0
M  CHG  7  38  -1  39  -1  40  -1  41  -1  48   2  49   1  50   1
M  END
> <DATABASE_ID>
CHEM004506

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Cu++].OC(=O)C1=C([O-])C=CC(=C1)N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=C([O-])C=CC(\N=N\C2=C([O-])C=CC(=C2)S(O)(=O)=O)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4/b34-32?,36-35+,37-33?;;;

> <INCHI_KEY>
HZBTZQVWJPRVDN-NQSQUIFHSA-J

> <FORMULA>
C31H18CuN6Na2O9S

> <MOLECULAR_WEIGHT>
760.1

> <EXACT_MASS>
758.994734

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
65.12506020400853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
7.158116139411045

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.227746062161445

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.482618138069509

> <JCHEM_PKA_STRONGEST_BASIC>
0.1726224125638366

> <JCHEM_POLAR_SURFACE_AREA>
258.07

> <JCHEM_REFRACTIVITY>
222.15470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Brown 95

> <CAS>
16071-86-6

> <SYNONYMS>
CI Direct Brown 95 (see Benzidine, dyes metabolized to); Copper;disodium;2-oxido-5-[[4-[4-[(2E)-2-[(5E)-5-[(2-oxido-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]benzoate

$$$$