
 acid blue 40

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.3275    0.9429    4.5430 C   0  0  0  0  0
    3.6613    0.5632    3.9484 C   0  0  0  0  0
    4.2472   -0.4408    4.3374 O   0  0  0  0  0
    4.0734    1.4371    2.9592 N   0  0  0  0  0
    5.2919    1.4152    2.2507 C   0  0  0  0  0
    6.2986    0.4754    2.4562 C   0  0  0  0  0
    7.5069    0.5661    1.7531 C   0  0  0  0  0
    7.7394    1.5904    0.8271 C   0  0  0  0  0
    6.7085    2.5031    0.5976 C   0  0  0  0  0
    5.5002    2.4208    1.3018 C   0  0  0  0  0
    9.0097    1.6871    0.2383 N   0  0  0  0  0
    9.8022    2.7709   -0.2020 C   0  0  0  0  0
    9.4542    4.0917    0.0819 C   0  0  0  0  0
   10.2056    5.1705   -0.4090 C   0  0  0  0  0
   11.3218    4.9726   -1.2324 C   0  0  0  0  0
   11.6845    3.6330   -1.5298 C   0  0  0  0  0
   10.9482    2.5520   -1.0031 C   0  0  0  0  0
   11.4084    1.1623   -1.2648 C   0  0  0  0  0
   10.9575    0.2141   -0.6254 O   0  0  0  0  0
   12.4204    0.9076   -2.2976 C   0  0  0  0  0
   12.6893   -0.4083   -2.6997 C   0  0  0  0  0
   13.6184   -0.6545   -3.7108 C   0  0  0  0  0
   14.2887    0.4091   -4.3117 C   0  0  0  0  0
   14.0337    1.7178   -3.8973 C   0  0  0  0  0
   13.0932    1.9679   -2.8878 C   0  0  0  0  0
   12.8037    3.3543   -2.4785 C   0  0  0  0  0
   13.4547    4.2606   -2.9927 O   0  0  0  0  0
   12.1956    6.0297   -1.5409 N   0  0  0  0  0
    9.5810    6.7909    0.0159 S   0  0  0  0  0
    9.8005    6.9422    1.4398 O   0  0  0  0  0
   10.2672    7.7771   -0.8260 O   0  0  0  0  0
    8.1714    6.7917   -0.3867 O   0  0  0  0  0
    8.3404    8.9337   -1.0773 Na  0  0  0  0  0
    2.0815    1.9921    4.3572 H   0  0  0  0  0
    2.3653    0.7935    5.6261 H   0  0  0  0  0
    1.5495    0.3086    4.1108 H   0  0  0  0  0
    3.4477    2.1981    2.7297 H   0  0  0  0  0
    6.1922   -0.3323    3.1730 H   0  0  0  0  0
    8.2841   -0.1662    1.9623 H   0  0  0  0  0
    6.8207    3.2888   -0.1438 H   0  0  0  0  0
    4.7360    3.1663    1.0994 H   0  0  0  0  0
    9.5253    0.7985    0.2257 H   0  0  0  0  0
    8.6166    4.3153    0.7377 H   0  0  0  0  0
   12.1675   -1.2438   -2.2356 H   0  0  0  0  0
   13.8152   -1.6752   -4.0312 H   0  0  0  0  0
   15.0091    0.2210   -5.1047 H   0  0  0  0  0
   14.5632    2.5419   -4.3726 H   0  0  0  0  0
   11.7641    6.9598   -1.5490 H   0  0  0  0  0
   12.8230    5.8466   -2.3298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 26  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
M  CHG  2  32  -1  33   1
M  END

>  <Chemical Name>
acid blue 40

>  <PubChem CID>
23672996

>  <Formula>
C22H16N3NaO6S

>  <Molecular Weight>
473.435000

>  <IUPAC Name>
sodium;4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1

>  <InChI Key>
NTOOJLUHUFUGQI-UHFFFAOYSA-M

