
 Basilen Blue

 68 73  0  0  0  0  0  0  0  0999 V2000
    0.6726   -2.7286   -1.6737 C   0  0  0  0  0
    1.6660   -3.0277   -0.7445 C   0  0  0  0  0
    1.8778   -2.1794    0.3439 C   0  0  0  0  0
    1.0869   -1.0323    0.5137 C   0  0  0  0  0
    0.0885   -0.7459   -0.4022 C   0  0  0  0  0
   -0.1135   -1.5885   -1.5058 C   0  0  0  0  0
   -0.7808    0.4216   -0.2101 C   0  0  0  0  0
   -1.5779    0.6990   -1.1015 O   0  0  0  0  0
   -0.6913    1.2288    1.0368 C   0  0  0  0  0
    0.3918    1.0052    1.9144 C   0  0  0  0  0
    1.3073   -0.1519    1.6726 C   0  0  0  0  0
    2.2155   -0.4506    2.4455 O   0  0  0  0  0
    0.5642    1.8029    3.0682 C   0  0  0  0  0
   -0.4022    2.7910    3.3196 C   0  0  0  0  0
   -1.5357    2.9406    2.4975 C   0  0  0  0  0
   -1.6837    2.2086    1.3166 C   0  0  0  0  0
   -2.8182    2.3377    0.4768 N   0  0  0  0  0
   -3.8384    3.2934    0.2946 C   0  0  0  0  0
   -4.9802    2.9156   -0.4307 C   0  0  0  0  0
   -6.0622    3.8026   -0.6331 C   0  0  0  0  0
   -6.0448    5.0987   -0.1041 C   0  0  0  0  0
   -4.9055    5.4510    0.6430 C   0  0  0  0  0
   -3.8250    4.5752    0.8306 C   0  0  0  0  0
   -7.0911    6.0385   -0.2623 N   0  0  0  0  0
   -6.9689    7.4164   -0.4904 C   0  0  0  0  0
   -5.7715    7.8981   -0.7932 N   0  0  0  0  0
   -5.7400    9.1973   -0.9720 C   0  0  0  0  0
   -6.7313   10.0535   -0.8492 N   0  0  0  0  0
   -7.8910    9.5085   -0.5243 C   0  0  0  0  0
   -8.0563    8.1911   -0.3691 N   0  0  0  0  0
   -9.0058   10.3303   -0.3061 N   0  0  0  0  0
   -9.1865   11.7273   -0.3676 C   0  0  0  0  0
  -10.4377   12.2843   -0.0526 C   0  0  0  0  0
  -10.6396   13.6732   -0.1263 C   0  0  0  0  0
   -9.6152   14.5344   -0.5196 C   0  0  0  0  0
   -8.3730   14.0013   -0.8296 C   0  0  0  0  0
   -8.1686   12.6182   -0.7524 C   0  0  0  0  0
  -12.2726   14.3837    0.2227 S   0  0  0  0  0
  -12.3308   15.5382   -0.6754 O   0  0  0  0  0
  -13.1907   13.3003   -0.1167 O   0  0  0  0  0
  -12.1679   14.7018    1.6450 O   0  0  0  0  0
   -4.2260    9.8676   -1.3983 Cl  0  0  0  0  0
   -7.4286    3.1703   -1.6409 S   0  0  0  0  0
   -8.3813    4.2820   -1.6776 O   0  0  0  0  0
   -6.7795    2.8737   -2.9141 O   0  0  0  0  0
   -7.8772    2.0043   -0.8822 O   0  0  0  0  0
   -0.3113    3.8452    4.8061 S   0  0  0  0  0
   -1.7085    3.9868    5.2029 O   0  0  0  0  0
    0.5016    3.0540    5.7333 O   0  0  0  0  0
    0.3271    5.0510    4.2884 O   0  0  0  0  0
    1.7791    1.7611    3.7909 N   0  0  0  0  0
    0.5002   -3.3829   -2.5243 H   0  0  0  0  0
    2.2738   -3.9207   -0.8630 H   0  0  0  0  0
    2.6545   -2.4191    1.0680 H   0  0  0  0  0
   -0.8956   -1.3624   -2.2297 H   0  0  0  0  0
   -2.3010    3.6369    2.8262 H   0  0  0  0  0
   -2.7473    1.7432   -0.3587 H   0  0  0  0  0
   -5.0514    1.9171   -0.8598 H   0  0  0  0  0
   -4.8396    6.4334    1.1044 H   0  0  0  0  0
   -2.9678    4.9550    1.3744 H   0  0  0  0  0
   -7.9094    5.6529   -0.7555 H   0  0  0  0  0
   -9.8020    9.7806   -0.0133 H   0  0  0  0  0
  -11.2720   11.6556    0.2498 H   0  0  0  0  0
   -9.7952   15.6033   -0.5850 H   0  0  0  0  0
   -7.5609   14.6508   -1.1397 H   0  0  0  0  0
   -7.1793   12.2626   -1.0150 H   0  0  0  0  0
    2.2181    0.8397    3.7805 H   0  0  0  0  0
    1.6408    2.1246    4.7512 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
 43 46  1  0  0  0
 43 45  2  0  0  0
 43 44  2  0  0  0
 47 50  1  0  0  0
 47 49  2  0  0  0
 47 48  2  0  0  0
 51 67  1  0  0  0
 51 68  1  0  0  0
M  CHG  3  41  -1  46  -1  50  -1
M  END

>  <Chemical Name>
Basilen Blue

>  <PubChem CID>
44285647

>  <Formula>
C29H17ClN7O11S3-3

>  <Molecular Weight>
771.123000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
4

>  <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)/p-3

>  <InChI Key>
JQYMGXZJTCOARG-UHFFFAOYSA-K

