Mrv0541 02231217122D          

 33 36  0  0  0  0            999 V2000
    5.1599   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    0.7252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1135    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
T3D4793

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=CC2=C(C=C1C)C(C1=CC=CC=C1C(=O)OCC)=C1C=C(C)\C(C=C1O2)=[NH+]\CC

> <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/b30-24+

> <INCHI_KEY>
IWWWBRIIGAXLCJ-BGABXYSRSA-O

> <FORMULA>
C28H31N2O3

> <MOLECULAR_WEIGHT>
443.5573

> <EXACT_MASS>
443.233467868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11054939122107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3E)-9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethan-1-aminium

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
5.350966943666666

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.1256273065188696

> <JCHEM_POLAR_SURFACE_AREA>
61.53

> <JCHEM_REFRACTIVITY>
158.20739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3E)-9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]ethanaminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4793

> <NAME>
Rhodamine 6g

> <CAS>
989-38-8

> <TYPES>
Organic Compound; Ether; Ester; Dye; Household Toxin; Natural Compound

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