
 CHEMBL401859

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7520   -1.7672   -4.7726 C   0  0  0  0  0
   13.2831   -1.6086   -3.4955 C   0  0  0  0  0
   12.6057   -2.1270   -2.3880 C   0  0  0  0  0
   11.3918   -2.8135   -2.5370 C   0  0  0  0  0
   10.8701   -2.9558   -3.8278 C   0  0  0  0  0
   11.5461   -2.4427   -4.9391 C   0  0  0  0  0
   10.7328   -3.2774   -1.3812 N   0  0  0  0  0
    9.3985   -3.6796   -1.1895 C   0  0  0  0  0
    8.3253   -3.0345   -1.8089 C   0  0  0  0  0
    7.0129   -3.4913   -1.6346 C   0  0  0  0  0
    6.7339   -4.6106   -0.8410 C   0  0  0  0  0
    7.8065   -5.2442   -0.2106 C   0  0  0  0  0
    9.1194   -4.7840   -0.3786 C   0  0  0  0  0
    5.4082   -5.0749   -0.7823 N   0  0  0  0  0
    4.8494   -6.3517   -0.5466 C   0  0  0  0  0
    5.6035   -7.5117   -0.7313 C   0  0  0  0  0
    5.0628   -8.7861   -0.5010 C   0  0  0  0  0
    3.7409   -8.9560   -0.0633 C   0  0  0  0  0
    2.9525   -7.7892    0.0722 C   0  0  0  0  0
    3.4936   -6.5080   -0.1695 C   0  0  0  0  0
    2.6059   -5.3158   -0.0694 C   0  0  0  0  0
    3.0516   -4.1722   -0.1478 O   0  0  0  0  0
    1.1518   -5.4969    0.0735 C   0  0  0  0  0
    0.2910   -4.3970   -0.0503 C   0  0  0  0  0
   -1.0897   -4.5700    0.0652 C   0  0  0  0  0
   -1.6139   -5.8380    0.3095 C   0  0  0  0  0
   -0.7564   -6.9303    0.4482 C   0  0  0  0  0
    0.6296   -6.7563    0.3287 C   0  0  0  0  0
    1.5314   -7.9041    0.5045 C   0  0  0  0  0
    1.0853   -8.9154    1.0391 O   0  0  0  0  0
    3.1366  -10.2322   -0.0298 N   0  0  0  0  0
    6.2201  -10.1780   -0.6862 S   0  0  0  0  0
    5.5826  -11.2581    0.0679 O   0  0  0  0  0
    6.2571  -10.3514   -2.1343 O   0  0  0  0  0
    7.4410   -9.6528   -0.0783 O   0  0  0  0  0
   13.2761   -1.3680   -5.6363 H   0  0  0  0  0
   14.2214   -1.0790   -3.3574 H   0  0  0  0  0
   13.0267   -1.9803   -1.3968 H   0  0  0  0  0
    9.9452   -3.5034   -3.9900 H   0  0  0  0  0
   11.1282   -2.5795   -5.9329 H   0  0  0  0  0
   11.3738   -3.6690   -0.6995 H   0  0  0  0  0
    8.4981   -2.1613   -2.4315 H   0  0  0  0  0
    6.2051   -2.9805   -2.1523 H   0  0  0  0  0
    7.6439   -6.1064    0.4320 H   0  0  0  0  0
    9.9211   -5.3267    0.1156 H   0  0  0  0  0
    4.7237   -4.3165   -0.6978 H   0  0  0  0  0
    6.6273   -7.4613   -1.0965 H   0  0  0  0  0
    0.6941   -3.4040   -0.2414 H   0  0  0  0  0
   -1.7541   -3.7154   -0.0370 H   0  0  0  0  0
   -2.6886   -5.9783    0.3963 H   0  0  0  0  0
   -1.1680   -7.9187    0.6463 H   0  0  0  0  0
    3.8460  -10.9687    0.1417 H   0  0  0  0  0
    2.3537  -10.2872    0.6235 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 29  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
M  CHG  1  35  -1
M  END

>  <Chemical Name>
CHEMBL401859

>  <PubChem CID>
91935664

>  <Formula>
C26H18N3O5S-

>  <Molecular Weight>
484.506000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H19N3O5S/c27-24-21(35(32,33)34)14-20(22-23(24)26(31)19-9-5-4-8-18(19)25(22)30)29-17-12-10-16(11-13-17)28-15-6-2-1-3-7-15/h1-14,28-29H,27H2,(H,32,33,34)/p-1

>  <InChI Key>
SLKPUOMONGLJQP-UHFFFAOYSA-M

