
 Pyronin Y

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.3618   -0.8020    1.4879 C   0  0  0  0  0
    2.6247    0.4401    1.2557 N   0  0  0  0  0
    1.4346    0.2858    0.4108 C   0  0  0  0  0
    3.3557    1.6208    1.0363 C   0  0  0  0  0
    4.7530    1.6435    0.9037 C   0  0  0  0  0
    5.4448    2.8376    0.6671 C   0  0  0  0  0
    4.7681    4.0506    0.5749 C   0  0  0  0  0
    3.3867    4.0634    0.7403 C   0  0  0  0  0
    2.6985    2.8643    0.9720 C   0  0  0  0  0
    5.5220    5.2648    0.2861 C   0  0  0  0  0
    6.8510    5.1821    0.1065 C   0  0  0  0  0
    7.6086    6.3666   -0.2499 C   0  0  0  0  0
    8.9340    6.3107   -0.4425 C   0  0  0  0  0
    9.6956    5.0229   -0.2707 C   0  0  0  0  0
   10.9938    4.9630   -0.3675 N   0  0  0  0  0
   11.7645    3.7224   -0.0481 C   0  0  0  0  0
   11.8252    6.0969   -0.8778 C   0  0  0  0  0
    8.8627    3.8147    0.0560 C   0  0  0  0  0
    7.5365    3.9011    0.2284 C   0  0  0  0  0
    6.8104    2.7495    0.5205 O   0  0  0  0  0
   10.7903    4.0901   -3.6420 Cl  0  0  0  0  0
    4.0840   -0.6894    2.3041 H   0  0  0  0  0
    3.8791   -1.1350    0.5811 H   0  0  0  0  0
    2.6748   -1.5993    1.7936 H   0  0  0  0  0
    0.9596   -0.6866    0.5852 H   0  0  0  0  0
    1.6969    0.3414   -0.6521 H   0  0  0  0  0
    0.6727    1.0386    0.6349 H   0  0  0  0  0
    5.3369    0.7304    0.9493 H   0  0  0  0  0
    2.8261    4.9929    0.6888 H   0  0  0  0  0
    1.6237    2.9224    1.1231 H   0  0  0  0  0
    4.9752    6.1962    0.1902 H   0  0  0  0  0
    7.0795    7.3058   -0.3884 H   0  0  0  0  0
    9.4553    7.2170   -0.7254 H   0  0  0  0  0
   11.5744    2.9688   -0.8141 H   0  0  0  0  0
   11.4567    3.3655    0.9393 H   0  0  0  0  0
   12.8326    3.9542   -0.0061 H   0  0  0  0  0
   12.0290    6.7661   -0.0381 H   0  0  0  0  0
   11.3001    6.6231   -1.6783 H   0  0  0  0  0
   12.7650    5.7092   -1.2819 H   0  0  0  0  0
    9.3295    2.8390    0.1143 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
M  CHG  2  15   1  21  -1
M  END

>  <Chemical Name>
Pyronin Y

>  <PubChem CID>
7085

>  <Formula>
C17H19ClN2O

>  <Molecular Weight>
302.802000

>  <IUPAC Name>
[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]

>  <Isomeric SMILES>
CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]

>  <InChI Std. ID>
InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1

>  <InChI Key>
INCIMLINXXICKS-UHFFFAOYSA-M

