
 CHEMBL445413

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5820   -0.6182   -2.4732 C   0  0  0  0  0
    4.5811   -0.0735   -1.4958 C   0  0  0  0  0
    4.6756    1.3127   -1.2871 C   0  0  0  0  0
    5.6244    1.8563   -0.4131 C   0  0  0  0  0
    6.4892    0.9753    0.2513 C   0  0  0  0  0
    6.4158   -0.4036    0.0440 C   0  0  0  0  0
    5.4660   -0.9263   -0.8301 C   0  0  0  0  0
    5.7276    3.2301   -0.1235 N   0  0  0  0  0
    4.8378    4.3165   -0.2846 C   0  0  0  0  0
    3.4567    4.1109   -0.2541 C   0  0  0  0  0
    2.5548    5.1732   -0.4006 C   0  0  0  0  0
    3.0013    6.4876   -0.6064 C   0  0  0  0  0
    4.4031    6.7107   -0.6136 C   0  0  0  0  0
    5.3084    5.6437   -0.4464 C   0  0  0  0  0
    6.7710    5.9244   -0.4174 C   0  0  0  0  0
    7.5858    5.0165   -0.2742 O   0  0  0  0  0
    7.2628    7.3067   -0.5291 C   0  0  0  0  0
    8.6357    7.5707   -0.4309 C   0  0  0  0  0
    9.1090    8.8800   -0.5335 C   0  0  0  0  0
    8.2144    9.9286   -0.7362 C   0  0  0  0  0
    6.8475    9.6660   -0.8389 C   0  0  0  0  0
    6.3724    8.3512   -0.7332 C   0  0  0  0  0
    4.9316    8.0825   -0.8637 C   0  0  0  0  0
    4.1968    8.9985   -1.2219 O   0  0  0  0  0
    2.1066    7.5758   -0.5315 N   0  0  0  0  0
    0.8186    4.7463   -0.4563 S   0  0  0  0  0
    0.1378    5.8309   -1.1415 O   0  0  0  0  0
    0.7426    3.4555   -1.1495 O   0  0  0  0  0
    0.4152    4.5241    0.9336 O   0  0  0  0  0
   -0.6400    2.6239    0.4303 Na  0  0  0  0  0
    2.6289   -0.0861   -2.3861 H   0  0  0  0  0
    3.3810   -1.6780   -2.2839 H   0  0  0  0  0
    3.9600   -0.5113   -3.4945 H   0  0  0  0  0
    4.0177    1.9684   -1.8518 H   0  0  0  0  0
    7.2292    1.3647    0.9471 H   0  0  0  0  0
    7.1009   -1.0667    0.5652 H   0  0  0  0  0
    5.4246   -2.0009   -0.9912 H   0  0  0  0  0
    6.7078    3.5331   -0.0520 H   0  0  0  0  0
    3.0609    3.1139   -0.0769 H   0  0  0  0  0
    9.3434    6.7576   -0.2760 H   0  0  0  0  0
   10.1751    9.0806   -0.4566 H   0  0  0  0  0
    8.5786   10.9501   -0.8170 H   0  0  0  0  0
    6.1547   10.4904   -1.0034 H   0  0  0  0  0
    1.1634    7.3374   -0.8782 H   0  0  0  0  0
    2.4705    8.4261   -0.9739 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
M  CHG  2  29  -1  30   1
M  END

>  <Chemical Name>
CHEMBL445413

>  <PubChem CID>
44456201

>  <Formula>
C21H15N2NaO5S

>  <Molecular Weight>
430.410000

>  <IUPAC Name>
sodium;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C21H16N2O5S.Na/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1

>  <InChI Key>
LYHWJPDKQGCMKY-UHFFFAOYSA-M

