
 CHEMBL257495

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.6744    3.2654   -3.7331 C   0  0  0  0  0
    5.5277    1.9146   -3.3190 O   0  0  0  0  0
    6.4931    1.4365   -2.4611 C   0  0  0  0  0
    7.8014    1.9319   -2.4090 C   0  0  0  0  0
    8.7237    1.3763   -1.5231 C   0  0  0  0  0
    8.3393    0.3344   -0.6852 C   0  0  0  0  0
    7.0365   -0.1690   -0.7415 C   0  0  0  0  0
    6.0982    0.3549   -1.6374 C   0  0  0  0  0
    4.7904   -0.1564   -1.7827 N   0  0  0  0  0
    4.1640   -1.3946   -1.5296 C   0  0  0  0  0
    4.9029   -2.5406   -1.2379 C   0  0  0  0  0
    4.2816   -3.7583   -0.9198 C   0  0  0  0  0
    2.8855   -3.8790   -0.8630 C   0  0  0  0  0
    2.1227   -2.7310   -1.1868 C   0  0  0  0  0
    2.7493   -1.5103   -1.5213 C   0  0  0  0  0
    1.9055   -0.3453   -1.9164 C   0  0  0  0  0
    2.3977    0.7373   -2.2248 O   0  0  0  0  0
    0.4419   -0.4824   -1.9905 C   0  0  0  0  0
   -0.3393    0.5956   -2.4354 C   0  0  0  0  0
   -1.7281    0.4759   -2.5115 C   0  0  0  0  0
   -2.3422   -0.7190   -2.1445 C   0  0  0  0  0
   -1.5666   -1.7895   -1.6976 C   0  0  0  0  0
   -0.1705   -1.6692   -1.6206 C   0  0  0  0  0
    0.6337   -2.7933   -1.1187 C   0  0  0  0  0
    0.0381   -3.7402   -0.6104 O   0  0  0  0  0
    2.2645   -5.1438   -0.7602 N   0  0  0  0  0
    5.3991   -5.1136   -0.4411 S   0  0  0  0  0
    6.3918   -4.4253    0.3815 O   0  0  0  0  0
    4.5322   -6.0331    0.2961 O   0  0  0  0  0
    5.8735   -5.5897   -1.7363 O   0  0  0  0  0
    4.7446    3.5658   -4.2260 H   0  0  0  0  0
    6.4825    3.3662   -4.4641 H   0  0  0  0  0
    5.8294    3.9332   -2.8786 H   0  0  0  0  0
    8.1330    2.7295   -3.0634 H   0  0  0  0  0
    9.7429    1.7504   -1.4895 H   0  0  0  0  0
    9.0506   -0.1030    0.0110 H   0  0  0  0  0
    6.7676   -0.9643   -0.0511 H   0  0  0  0  0
    4.1757    0.5231   -2.2479 H   0  0  0  0  0
    5.9885   -2.5375   -1.2865 H   0  0  0  0  0
    0.1339    1.5328   -2.7233 H   0  0  0  0  0
   -2.3274    1.3150   -2.8561 H   0  0  0  0  0
   -3.4233   -0.8192   -2.2014 H   0  0  0  0  0
   -2.0518   -2.7199   -1.4066 H   0  0  0  0  0
    2.8670   -5.8060   -0.2379 H   0  0  0  0  0
    1.3175   -5.0961   -0.3805 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 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  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>
CHEMBL257495

>  <PubChem CID>
59448190

>  <Formula>
C21H15N2O6S-

>  <Molecular Weight>
423.419000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
COC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

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

>  <InChI Key>
WCRXWKFBJBYISN-UHFFFAOYSA-M

