Mrv1572004061619482D          

 34 36  0  0  0  0            999 V2000
   -0.6929    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9587    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7072    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    1.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    3.0500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 26 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2   5   1  33  -1
M  END
> <DATABASE_ID>
DB03825

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=CC=CC=C3C(=O)OCC)=C2C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N2O3.ClH/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;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1

> <INCHI_KEY>
XFKVYXCRNATCOO-UHFFFAOYSA-M

> <FORMULA>
C28H31ClN2O3

> <MOLECULAR_WEIGHT>
479.02

> <EXACT_MASS>
478.2023206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04307409754729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-10λ⁴-xanthen-10-ylium chloride

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.7088180223333325

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.715445956132296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.715445956132296

> <JCHEM_PKA_STRONGEST_BASIC>
2.3418984124557385

> <JCHEM_POLAR_SURFACE_AREA>
63.50000000000001

> <JCHEM_REFRACTIVITY>
138.4913

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodamine 6G(1+) chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03825

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rhodamine 6G

> <SYNONYMS>
Basic red 1; Calcozine rhodamine 6GX; CI basic red 1; R6G

$$$$