Mrv1909 07252217112D          

 34 36  0  0  0  0            999 V2000
   -0.5910    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    1.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.5746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4934    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.5988    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  7 11  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  CHG  2  25   1  34  -1
M  END
> <DATABASE_ID>
DB16853

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC

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

> <INCHI_KEY>
PYWVYCXTNDRMGF-UHFFFAOYSA-N

> <FORMULA>
C28H31ClN2O3

> <MOLECULAR_WEIGHT>
479.02

> <EXACT_MASS>
478.2023206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9996367115568736

> <JCHEM_AVERAGE_POLARIZABILITY>
51.353651141569145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.7813270892424937

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4974907448324113

> <JCHEM_PKA_STRONGEST_BASIC>
4.343600091040461

> <JCHEM_POLAR_SURFACE_AREA>
52.78

> <JCHEM_REFRACTIVITY>
157.92010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodamine B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16853

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rhodamine B

$$$$