Mrv1652306031606372D          

 34 38  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  2  0  0  0  0
 24  8  1  0  0  0  0
 24 12  2  0  0  0  0
 31 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 14  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  2  0  0  0  0
 33 27  2  0  0  0  0
 34 18  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  2  0  0  0  0
 34 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043126

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C2=C(C=C1)N=C1C(Cl)=C3OC4=C(C=CC(N)=C4S(O)(=O)=O)N=C3C(Cl)=C1O2)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H10Cl2N4O8S2/c19-9-11-15(31-13-7(23-11)3-1-5(21)17(13)33(25,26)27)10(20)12-16(9)32-14-8(24-12)4-2-6(22)18(14)34(28,29)30/h1-4H,21-22H2,(H,25,26,27)(H,28,29,30)

> <INCHI_KEY>
FEHDDMUMJIFOOE-UHFFFAOYSA-N

> <FORMULA>
C18H10Cl2N4O8S2

> <MOLECULAR_WEIGHT>
545.32

> <EXACT_MASS>
543.931711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
48.556690234801614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,10-diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulfonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.9565196770888826

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.9945333843089488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.627097172424343

> <JCHEM_PKA_STRONGEST_BASIC>
1.5062353529309611

> <JCHEM_POLAR_SURFACE_AREA>
203.95999999999995

> <JCHEM_REFRACTIVITY>
129.08699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10-diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,11-Triphenodioxazinedisulfonic acid, 3,10-diamino-6,13-dichloro-

> <CAS>
98210-99-2

$$$$