Mrv1652306061823292D          

 30 33  0  0  0  0            999 V2000
    8.8016   -2.3597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.7069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -2.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -0.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834   -3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2098   -1.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -0.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -2.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -0.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005728

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]N1C2=C(C=C(C=C2)S(O)(=O)=O)C(=O)\C1=C1/N([H])C2=C(C=C(C=C2)S(O)(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+

> <INCHI_KEY>
CFZXDJWFRVEWSR-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O8S2

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
421.987856686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
39.646678775401455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
1.0141740006666669

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.149454650268563

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8254973064029025

> <JCHEM_PKA_STRONGEST_BASIC>
-7.661388393713553

> <JCHEM_POLAR_SURFACE_AREA>
166.93999999999997

> <JCHEM_REFRACTIVITY>
101.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-3,3'-dioxo-1H,1'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FD&C BLUE NO. 2, ALUMINUM LAKE

> <CAS>
16521-38-3

> <SYNONYMS>
C.I. Pigment Blue 63

$$$$