Mrv1572004251606282D          

 33 36  0  0  0  0            999 V2000
    6.4302    3.7125    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
    4.2868   -1.6500    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
   -0.0000    0.8250    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
    0.0000    3.3000    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
    2.1434   -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
    2.1434   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  2  0  0  0  0
 26 22  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  4  0  0  0
 30 24  2  0  0  0  0
 31 28  2  0  0  0  0
 32  8  1  0  0  0  0
 32 28  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
CHEM009663

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[NH2+]C1=CC2=C(C=C1C)C(C1=CC=CC=C1C(=O)OCC)=C1C=C(C)C(C=C1O2)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1

> <INCHI_KEY>
IWWWBRIIGAXLCJ-UHFFFAOYSA-O

> <FORMULA>
C28H31N2O3

> <MOLECULAR_WEIGHT>
443.566

> <EXACT_MASS>
443.232919286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.87768074963888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-3-(ethylimino)-2,7-dimethyl-3H-xanthen-6-aminium

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
5.350966943666666

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.1256273065188696

> <JCHEM_POLAR_SURFACE_AREA>
64.5

> <JCHEM_REFRACTIVITY>
156.62659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylimino)-2,7-dimethylxanthen-3-aminium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate

> <CAS>
12224-98-5

$$$$