Mrv1652306031608062D          

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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 42 40  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044354

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C=C(C2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)

> <INCHI_KEY>
HMHNPBXGEXSGLR-UHFFFAOYSA-N

> <FORMULA>
C28H16N2O10S2

> <MOLECULAR_WEIGHT>
604.56

> <EXACT_MASS>
604.024637071

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
57.37394285041788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-diamino-9,9',10,10'-tetraoxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-3,3'-disulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.7359351137194288

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.16072773187467

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.849996983127385

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4758718038817733

> <JCHEM_POLAR_SURFACE_AREA>
229.05999999999995

> <JCHEM_REFRACTIVITY>
152.02599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diamino-9,9',10,10'-tetraoxo-[1,1'-bianthracene]-3,3'-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid

> <TYPES>
PMT

$$$$