
 CHEMBL402238

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.2822    4.0908   -1.7392 C   0  0  0  0  0
    5.1469    3.2353   -0.8259 C   0  0  0  0  0
    6.1821    2.4462   -1.5964 C   0  0  0  0  0
    7.4406    3.0300   -1.8266 C   0  0  0  0  0
    8.4282    2.3418   -2.5285 C   0  0  0  0  0
    8.1663    1.0679   -3.0199 C   0  0  0  0  0
    6.9179    0.4804   -2.8064 C   0  0  0  0  0
    5.9199    1.1462   -2.0796 C   0  0  0  0  0
    4.6314    0.5867   -1.9082 N   0  0  0  0  0
    4.2419   -0.7681   -1.7574 C   0  0  0  0  0
    5.1150   -1.6847   -1.1611 C   0  0  0  0  0
    4.7099   -2.9966   -0.8944 C   0  0  0  0  0
    3.4171   -3.4498   -1.2140 C   0  0  0  0  0
    2.5061   -2.5074   -1.7534 C   0  0  0  0  0
    2.9168   -1.1895   -2.0344 C   0  0  0  0  0
    1.9434   -0.2332   -2.6282 C   0  0  0  0  0
    2.3018    0.8730   -3.0218 O   0  0  0  0  0
    0.5249   -0.6052   -2.7464 C   0  0  0  0  0
   -0.4160    0.3504   -3.1539 C   0  0  0  0  0
   -1.7639    0.0049   -3.2592 C   0  0  0  0  0
   -2.1745   -1.2939   -2.9643 C   0  0  0  0  0
   -1.2361   -2.2488   -2.5694 C   0  0  0  0  0
    0.1174   -1.9008   -2.4597 C   0  0  0  0  0
    1.1058   -2.9134   -2.0547 C   0  0  0  0  0
    0.7575   -4.0887   -1.9739 O   0  0  0  0  0
    2.9852   -4.7563   -0.8111 N   0  0  0  0  0
    5.8896   -4.0727   -0.0577 S   0  0  0  0  0
    5.4760   -5.4167   -0.4685 O   0  0  0  0  0
    7.1962   -3.6281   -0.4937 O   0  0  0  0  0
    5.5237   -3.8612    1.3451 O   0  0  0  0  0
    4.0514   -5.4622    1.4788 Na  0  0  0  0  0
    3.5520    4.6533   -1.1487 H   0  0  0  0  0
    3.7331    3.4788   -2.4617 H   0  0  0  0  0
    4.8887    4.8090   -2.3011 H   0  0  0  0  0
    4.5158    2.5627   -0.2331 H   0  0  0  0  0
    5.6507    3.8792   -0.0938 H   0  0  0  0  0
    7.6567    4.0282   -1.4522 H   0  0  0  0  0
    9.3994    2.8003   -2.6934 H   0  0  0  0  0
    8.9300    0.5282   -3.5734 H   0  0  0  0  0
    6.7319   -0.5056   -3.2238 H   0  0  0  0  0
    3.9519    1.1119   -2.4759 H   0  0  0  0  0
    6.1133   -1.3727   -0.8542 H   0  0  0  0  0
   -0.1033    1.3666   -3.3892 H   0  0  0  0  0
   -2.4924    0.7495   -3.5730 H   0  0  0  0  0
   -3.2249   -1.5646   -3.0461 H   0  0  0  0  0
   -1.5651   -3.2627   -2.3481 H   0  0  0  0  0
    3.7413   -5.4136   -1.0853 H   0  0  0  0  0
    2.1224   -5.0015   -1.3271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 24  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
M  CHG  2  30  -1  31   1
M  END

>  <Chemical Name>
CHEMBL402238

>  <PubChem CID>
44456160

>  <Formula>
C22H17N2NaO5S

>  <Molecular Weight>
444.437000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H18N2O5S.Na/c1-2-12-7-3-6-10-15(12)24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)13-8-4-5-9-14(13)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1

>  <InChI Key>
CVJDIBOZSPIVKU-UHFFFAOYSA-M

