
 CHEMBL403051

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.6890   -4.7717   -3.0934 C   0  0  0  0  0
    4.8256   -3.8214   -2.7618 C   0  0  0  0  0
    4.3532   -2.4891   -2.9528 O   0  0  0  0  0
    5.2391   -1.4570   -2.7636 C   0  0  0  0  0
    6.6222   -1.6408   -2.6144 C   0  0  0  0  0
    7.4913   -0.5483   -2.5837 C   0  0  0  0  0
    6.9897    0.7410   -2.7014 C   0  0  0  0  0
    5.6137    0.9363   -2.8133 C   0  0  0  0  0
    4.7147   -0.1478   -2.8262 C   0  0  0  0  0
    3.3404    0.1843   -2.8739 N   0  0  0  0  0
    2.1700   -0.4240   -2.3688 C   0  0  0  0  0
    2.2331   -1.3468   -1.3193 C   0  0  0  0  0
    1.0763   -1.9460   -0.8104 C   0  0  0  0  0
   -0.1974   -1.6456   -1.3270 C   0  0  0  0  0
   -0.2799   -0.6482   -2.3296 C   0  0  0  0  0
    0.8865   -0.0528   -2.8499 C   0  0  0  0  0
    0.7610    1.0003   -3.8977 C   0  0  0  0  0
    1.7524    1.5167   -4.4042 O   0  0  0  0  0
   -0.5687    1.4678   -4.3218 C   0  0  0  0  0
   -0.6770    2.5248   -5.2369 C   0  0  0  0  0
   -1.9337    2.9855   -5.6315 C   0  0  0  0  0
   -3.0847    2.3923   -5.1173 C   0  0  0  0  0
   -2.9783    1.3343   -4.2132 C   0  0  0  0  0
   -1.7150    0.8727   -3.8157 C   0  0  0  0  0
   -1.6093   -0.2482   -2.8679 C   0  0  0  0  0
   -2.6309   -0.8453   -2.5391 O   0  0  0  0  0
   -1.3768   -2.1875   -0.7135 N   0  0  0  0  0
    1.2637   -3.0885    0.5739 S   0  0  0  0  0
    0.1110   -3.9833    0.4319 O   0  0  0  0  0
    2.5761   -3.6817    0.4226 O   0  0  0  0  0
    1.0457   -2.1879    1.7115 O   0  0  0  0  0
   -1.1155   -2.3739    1.8167 Na  0  0  0  0  0
    4.0027   -5.8120   -2.9664 H   0  0  0  0  0
    3.3607   -4.6268   -4.1269 H   0  0  0  0  0
    2.8212   -4.5815   -2.4530 H   0  0  0  0  0
    5.6565   -4.0369   -3.4412 H   0  0  0  0  0
    5.1390   -3.9670   -1.7209 H   0  0  0  0  0
    7.0601   -2.6291   -2.5391 H   0  0  0  0  0
    8.5609   -0.7094   -2.4821 H   0  0  0  0  0
    7.6622    1.5941   -2.6932 H   0  0  0  0  0
    5.2316    1.9525   -2.8752 H   0  0  0  0  0
    3.1476    0.8752   -3.6076 H   0  0  0  0  0
    3.1913   -1.5956   -0.8652 H   0  0  0  0  0
    0.2166    2.9950   -5.6443 H   0  0  0  0  0
   -2.0130    3.8071   -6.3403 H   0  0  0  0  0
   -4.0656    2.7506   -5.4227 H   0  0  0  0  0
   -3.8830    0.8736   -3.8208 H   0  0  0  0  0
   -1.2010   -3.2056   -0.5996 H   0  0  0  0  0
   -2.1781   -2.0565   -1.3550 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
M  CHG  2  31  -1  32   1
M  END

>  <Chemical Name>
CHEMBL403051

>  <PubChem CID>
44456116

>  <Formula>
C22H17N2NaO6S

>  <Molecular Weight>
460.436000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCOC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H18N2O6S.Na/c1-2-30-16-10-6-5-9-14(16)24-15-11-17(31(27,28)29)20(23)19-18(15)21(25)12-7-3-4-8-13(12)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
NDAUWXQUCGWZGL-UHFFFAOYSA-M

