Mrv1652306031607092D          

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    4.2868   -1.6500    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
    6.4302   -1.2375    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.1207    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
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 10  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043685

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCC(C)C)C1=CC2=C(C=C1)C(O)(C1=CC=CC=C1C(O)=O)C1=C(O2)C=C(C)C(NC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N2O4/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)40-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28,39)27-14-10-9-13-26(27)33(37)38/h6-16,19-22,35,39H,5,17-18H2,1-4H3,(H,37,38)

> <INCHI_KEY>
DPQBTFMVZGXDOO-UHFFFAOYSA-N

> <FORMULA>
C34H36N2O4

> <MOLECULAR_WEIGHT>
536.672

> <EXACT_MASS>
536.267507647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.890295354397786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[ethyl(3-methylbutyl)amino]-9-hydroxy-3-methyl-2-(phenylamino)-9H-xanthen-9-yl}benzoic acid

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
6.678625670137568

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.398490690254526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5554488619035816

> <JCHEM_PKA_STRONGEST_BASIC>
4.58640859102754

> <JCHEM_POLAR_SURFACE_AREA>
82.03000000000002

> <JCHEM_REFRACTIVITY>
161.87730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[ethyl(3-methylbutyl)amino]-9-hydroxy-3-methyl-2-(phenylamino)xanthen-9-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pigment and dye

$$$$