
 CHEMBL401735

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2949    9.3876    0.3261 C   0  0  0  0  0
    1.0990    8.2253   -0.4689 O   0  0  0  0  0
    2.1910    7.4229   -0.6561 C   0  0  0  0  0
    3.4501    7.5981   -0.0866 C   0  0  0  0  0
    4.4884    6.6957   -0.3664 C   0  0  0  0  0
    4.2927    5.6049   -1.2158 C   0  0  0  0  0
    3.0188    5.4414   -1.7797 C   0  0  0  0  0
    1.9800    6.3350   -1.5006 C   0  0  0  0  0
    5.3013    4.7031   -1.5930 N   0  0  0  0  0
    6.7132    4.7436   -1.6271 C   0  0  0  0  0
    7.4120    5.9463   -1.5467 C   0  0  0  0  0
    8.8153    5.9817   -1.5623 C   0  0  0  0  0
    9.5842    4.8124   -1.6618 C   0  0  0  0  0
    8.8864    3.5832   -1.7387 C   0  0  0  0  0
    7.4749    3.5497   -1.7352 C   0  0  0  0  0
    6.7784    2.2416   -1.8916 C   0  0  0  0  0
    5.5549    2.1742   -1.9933 O   0  0  0  0  0
    7.5503    0.9919   -1.9551 C   0  0  0  0  0
    6.8797   -0.2364   -2.0656 C   0  0  0  0  0
    7.6006   -1.4303   -2.1161 C   0  0  0  0  0
    8.9916   -1.4025   -2.0603 C   0  0  0  0  0
    9.6585   -0.1809   -1.9529 C   0  0  0  0  0
    8.9348    1.0205   -1.8997 C   0  0  0  0  0
    9.6493    2.2995   -1.7588 C   0  0  0  0  0
   10.8674    2.2574   -1.6040 O   0  0  0  0  0
   10.9647    4.8657   -1.9518 N   0  0  0  0  0
    9.5509    7.6267   -1.2989 S   0  0  0  0  0
    9.1813    8.3255   -2.5240 O   0  0  0  0  0
    8.8640    8.0702   -0.0872 O   0  0  0  0  0
   10.9772    7.3585   -1.1252 O   0  0  0  0  0
    0.3466    9.9332    0.3571 H   0  0  0  0  0
    2.0454   10.0504   -0.1174 H   0  0  0  0  0
    1.5578    9.1213    1.3550 H   0  0  0  0  0
    3.6725    8.4252    0.5795 H   0  0  0  0  0
    5.4465    6.8567    0.1219 H   0  0  0  0  0
    2.8303    4.6159   -2.4615 H   0  0  0  0  0
    1.0060    6.1856   -1.9575 H   0  0  0  0  0
    4.9352    3.7781   -1.8427 H   0  0  0  0  0
    6.8937    6.9007   -1.5042 H   0  0  0  0  0
    5.7923   -0.2659   -2.1073 H   0  0  0  0  0
    7.0753   -2.3789   -2.1969 H   0  0  0  0  0
    9.5595   -2.3292   -2.0966 H   0  0  0  0  0
   10.7465   -0.1671   -1.9053 H   0  0  0  0  0
   11.3858    5.7484   -1.6093 H   0  0  0  0  0
   11.4769    4.0358   -1.6489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  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 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
M  CHG  1  30  -1
M  END

>  <Chemical Name>
CHEMBL401735

>  <PubChem CID>
59448176

>  <Formula>
C21H15N2O6S-

>  <Molecular Weight>
423.419000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1

>  <InChI Key>
MURCBJRRFKMCAT-UHFFFAOYSA-M

