
 CHEMBL271688

 48 51  0  0  0  0  0  0  0  0999 V2000
    4.2416    1.0802    6.7891 C   0  0  0  0  0
    4.7838    0.7750    5.4145 C   0  0  0  0  0
    4.2509   -0.0654    4.6997 O   0  0  0  0  0
    5.8969    1.5415    5.1264 N   0  0  0  0  0
    6.6567    1.5496    3.9401 C   0  0  0  0  0
    6.4081    0.7331    2.8390 C   0  0  0  0  0
    7.2016    0.8375    1.6861 C   0  0  0  0  0
    8.2568    1.7548    1.6076 C   0  0  0  0  0
    8.5047    2.5565    2.7242 C   0  0  0  0  0
    7.7194    2.4546    3.8770 C   0  0  0  0  0
    8.9579    1.8877    0.3962 N   0  0  0  0  0
    9.6904    2.9663   -0.1506 C   0  0  0  0  0
    9.3826    4.2803    0.2049 C   0  0  0  0  0
   10.1251    5.3658   -0.2802 C   0  0  0  0  0
   11.2161    5.1819   -1.1407 C   0  0  0  0  0
   11.5400    3.8507   -1.5041 C   0  0  0  0  0
   10.7758    2.7605   -1.0349 C   0  0  0  0  0
   11.1001    1.3845   -1.5004 C   0  0  0  0  0
   10.4020    0.4214   -1.1908 O   0  0  0  0  0
   12.2620    1.1557   -2.3749 C   0  0  0  0  0
   12.5746   -0.1461   -2.7947 C   0  0  0  0  0
   13.6840   -0.3769   -3.6111 C   0  0  0  0  0
   14.4843    0.6902   -4.0114 C   0  0  0  0  0
   14.1724    1.9855   -3.5973 C   0  0  0  0  0
   13.0561    2.2184   -2.7780 C   0  0  0  0  0
   12.7534    3.5879   -2.3319 C   0  0  0  0  0
   13.5581    4.4722   -2.6148 O   0  0  0  0  0
   11.7941    6.2679   -1.8325 N   0  0  0  0  0
    9.6765    6.9832    0.4238 S   0  0  0  0  0
    9.7471    6.7097    1.8587 O   0  0  0  0  0
   10.7100    7.8903   -0.0745 O   0  0  0  0  0
    8.3362    7.1891   -0.1139 O   0  0  0  0  0
    5.0083    0.8821    7.5436 H   0  0  0  0  0
    3.3763    0.4434    6.9935 H   0  0  0  0  0
    3.9288    2.1267    6.8424 H   0  0  0  0  0
    6.1884    2.2068    5.8317 H   0  0  0  0  0
    5.5926    0.0177    2.8319 H   0  0  0  0  0
    6.9630    0.2129    0.8285 H   0  0  0  0  0
    9.3199    3.2769    2.7211 H   0  0  0  0  0
    7.9509    3.1144    4.7090 H   0  0  0  0  0
    9.1189    1.0011   -0.0913 H   0  0  0  0  0
    8.5379    4.5003    0.8563 H   0  0  0  0  0
   11.9567   -0.9862   -2.4827 H   0  0  0  0  0
   13.9234   -1.3884   -3.9299 H   0  0  0  0  0
   15.3522    0.5175   -4.6434 H   0  0  0  0  0
   14.8041    2.8155   -3.9105 H   0  0  0  0  0
   11.6696    7.1542   -1.3088 H   0  0  0  0  0
   12.7631    6.1026   -2.1093 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 26  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
M  CHG  1  32  -1
M  END

>  <Chemical Name>
CHEMBL271688

>  <PubChem CID>
4596413

>  <Formula>
C22H16N3O6S-

>  <Molecular Weight>
450.445000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CC(=O)NC1=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/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)/p-1

>  <InChI Key>
CKDSSRXGNPFPPZ-UHFFFAOYSA-M

