
 Procion Blue HB

 71 76  0  0  0  0  0  0  0  0999 V2000
    1.7502   -2.4147   -0.2238 C   0  0  0  0  0
    2.8387   -2.1679    0.6122 C   0  0  0  0  0
    2.9417   -0.9476    1.2806 C   0  0  0  0  0
    1.9404    0.0196    1.1275 C   0  0  0  0  0
    0.8457   -0.2335    0.3120 C   0  0  0  0  0
    0.7552   -1.4477   -0.3798 C   0  0  0  0  0
   -0.2277    0.7661    0.1917 C   0  0  0  0  0
   -1.1040    0.6131   -0.6543 O   0  0  0  0  0
   -0.2631    1.9228    1.1256 C   0  0  0  0  0
    0.8594    2.1927    1.9351 C   0  0  0  0  0
    2.0553    1.3118    1.8192 C   0  0  0  0  0
    3.1418    1.6462    2.2827 O   0  0  0  0  0
    0.8777    3.2912    2.8380 C   0  0  0  0  0
   -0.2972    4.0421    2.9500 C   0  0  0  0  0
   -1.4229    3.7553    2.1613 C   0  0  0  0  0
   -1.4218    2.7257    1.2133 C   0  0  0  0  0
   -2.5904    2.4417    0.4627 N   0  0  0  0  0
   -3.6674    3.2700    0.0930 C   0  0  0  0  0
   -4.9208    2.7011   -0.1432 C   0  0  0  0  0
   -6.0488    3.5085   -0.4137 C   0  0  0  0  0
   -5.9582    4.9124   -0.4695 C   0  0  0  0  0
   -4.6738    5.4493   -0.2883 C   0  0  0  0  0
   -3.5563    4.6514   -0.0173 C   0  0  0  0  0
   -7.0682    5.7474   -0.6961 N   0  0  0  0  0
   -7.1817    7.1369   -0.7936 C   0  0  0  0  0
   -6.1622    7.8514   -1.2346 N   0  0  0  0  0
   -6.3755    9.1519   -1.2398 C   0  0  0  0  0
   -7.4473    9.7924   -0.8206 N   0  0  0  0  0
   -8.4108    9.0045   -0.3786 C   0  0  0  0  0
   -8.3401    7.6722   -0.4044 N   0  0  0  0  0
   -9.5732    9.5537    0.1713 N   0  0  0  0  0
   -9.8079   10.8035    0.7748 C   0  0  0  0  0
  -11.1106   11.1223    1.1879 C   0  0  0  0  0
  -11.3888   12.3736    1.7560 C   0  0  0  0  0
  -10.3897   13.3340    1.9127 C   0  0  0  0  0
   -9.1016   13.0390    1.4888 C   0  0  0  0  0
   -8.8218   11.7922    0.9184 C   0  0  0  0  0
  -13.0230   12.7860    2.2909 S   0  0  0  0  0
  -13.0065   12.8731    3.7317 O   0  0  0  0  0
  -13.4965   13.8721    1.4613 O   0  0  0  0  0
  -13.9473   11.5236    1.8968 O   0  0  0  0  0
   -5.0791   10.1244   -1.7786 Cl  0  0  0  0  0
   -7.5851    2.6593   -0.6634 S   0  0  0  0  0
   -8.5356    3.5619   -1.2781 O   0  0  0  0  0
   -7.3177    1.3550   -1.2306 O   0  0  0  0  0
   -8.1290    2.3824    0.8286 O   0  0  0  0  0
   -0.4882    5.4229    4.0486 S   0  0  0  0  0
   -0.7556    6.5814    3.2240 O   0  0  0  0  0
   -1.3867    5.0152    5.1059 O   0  0  0  0  0
    0.9344    5.6722    4.7708 O   0  0  0  0  0
    1.9364    3.4352    3.7559 N   0  0  0  0  0
    1.6738   -3.3624   -0.7525 H   0  0  0  0  0
    3.6099   -2.9246    0.7406 H   0  0  0  0  0
    3.7985   -0.7571    1.9247 H   0  0  0  0  0
   -0.0921   -1.6493   -1.0330 H   0  0  0  0  0
   -2.3278    4.3404    2.3236 H   0  0  0  0  0
   -2.4487    1.6755   -0.2110 H   0  0  0  0  0
   -5.0295    1.6191   -0.0796 H   0  0  0  0  0
   -4.4963    6.5200   -0.3258 H   0  0  0  0  0
   -2.5951    5.1460    0.0977 H   0  0  0  0  0
   -7.9914    5.3259   -0.6262 H   0  0  0  0  0
  -10.2016    8.8098    0.4442 H   0  0  0  0  0
  -11.9075   10.3930    1.0671 H   0  0  0  0  0
  -10.6090   14.3025    2.3563 H   0  0  0  0  0
   -8.3065   13.7731    1.5963 H   0  0  0  0  0
   -7.7964   11.6146    0.6081 H   0  0  0  0  0
  -14.7683   11.8822    1.4978 H   0  0  0  0  0
   -8.6624    1.5601    0.8063 H   0  0  0  0  0
    0.7740    5.6035    5.7383 H   0  0  0  0  0
    2.8063    2.9898    3.4295 H   0  0  0  0  0
    2.1108    4.3932    4.0663 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  3  4  2  0  0  0
  3 54  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 55  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 42  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 38 41  1  0  0  0
 38 40  2  0  0  0
 38 39  2  0  0  0
 41 67  1  0  0  0
 43 46  1  0  0  0
 43 45  2  0  0  0
 43 44  2  0  0  0
 46 68  1  0  0  0
 47 50  1  0  0  0
 47 49  2  0  0  0
 47 48  2  0  0  0
 50 69  1  0  0  0
 51 70  1  0  0  0
 51 71  1  0  0  0
M  END

>  <Chemical Name>
Procion Blue HB

>  <PubChem CID>
656725

>  <Formula>
C29H20ClN7O11S3

>  <Molecular Weight>
774.147000

>  <IUPAC Name>
1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N

>  <InChI Std. ID>
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)

>  <InChI Key>
JQYMGXZJTCOARG-UHFFFAOYSA-N

