
 CHEMBL401859

 54 57  0  0  0  0  0  0  0  0999 V2000
   11.9725   -1.1936    3.3370 C   0  0  0  0  0
   10.7119   -1.6029    3.7659 C   0  0  0  0  0
    9.6535   -1.6989    2.8553 C   0  0  0  0  0
    9.8349   -1.3823    1.5064 C   0  0  0  0  0
   11.1146   -0.9739    1.0927 C   0  0  0  0  0
   12.1740   -0.8784    1.9973 C   0  0  0  0  0
    8.8180   -1.4780    0.5410 N   0  0  0  0  0
    7.7088   -2.3286    0.3819 C   0  0  0  0  0
    6.7392   -1.9784   -0.5683 C   0  0  0  0  0
    5.6076   -2.7737   -0.7815 C   0  0  0  0  0
    5.3989   -3.9426   -0.0445 C   0  0  0  0  0
    6.3542   -4.2849    0.9147 C   0  0  0  0  0
    7.4870   -3.4827    1.1331 C   0  0  0  0  0
    4.2769   -4.7322   -0.3486 N   0  0  0  0  0
    4.0117   -6.1121   -0.2175 C   0  0  0  0  0
    5.0593   -7.0355   -0.2047 C   0  0  0  0  0
    4.8243   -8.4073   -0.0365 C   0  0  0  0  0
    3.5238   -8.9174    0.0830 C   0  0  0  0  0
    2.4496   -7.9924    0.0245 C   0  0  0  0  0
    2.6884   -6.6091   -0.1212 C   0  0  0  0  0
    1.5363   -5.6672   -0.1732 C   0  0  0  0  0
    1.7084   -4.4624   -0.3400 O   0  0  0  0  0
    0.1604   -6.1719   -0.0395 C   0  0  0  0  0
   -0.9159   -5.2720   -0.0412 C   0  0  0  0  0
   -2.2263   -5.7438    0.0486 C   0  0  0  0  0
   -2.4669   -7.1129    0.1384 C   0  0  0  0  0
   -1.3960   -8.0087    0.1459 C   0  0  0  0  0
   -0.0802   -7.5340    0.0617 C   0  0  0  0  0
    1.0440   -8.4884    0.0570 C   0  0  0  0  0
    0.7882   -9.6905    0.0418 O   0  0  0  0  0
    3.2954  -10.2483    0.5024 N   0  0  0  0  0
    6.2880   -9.4429   -0.0593 S   0  0  0  0  0
    6.9415   -9.1452   -1.3167 O   0  0  0  0  0
    7.0188   -9.0691    1.1537 O   0  0  0  0  0
    5.8404  -10.8317    0.0977 O   0  0  0  0  0
    7.1547  -11.1180    1.9296 Na  0  0  0  0  0
   12.7928   -1.1188    4.0443 H   0  0  0  0  0
   10.5468   -1.8421    4.8134 H   0  0  0  0  0
    8.6718   -1.9870    3.2237 H   0  0  0  0  0
   11.2988   -0.7351    0.0483 H   0  0  0  0  0
   13.1550   -0.5612    1.6524 H   0  0  0  0  0
    9.0166   -0.9410   -0.2970 H   0  0  0  0  0
    6.8602   -1.0804   -1.1683 H   0  0  0  0  0
    4.8967   -2.4829   -1.5522 H   0  0  0  0  0
    6.2277   -5.1743    1.5266 H   0  0  0  0  0
    8.2096   -3.8116    1.8738 H   0  0  0  0  0
    3.4296   -4.1725   -0.5049 H   0  0  0  0  0
    6.0863   -6.7018   -0.3506 H   0  0  0  0  0
   -0.7381   -4.2004   -0.1195 H   0  0  0  0  0
   -3.0582   -5.0428    0.0418 H   0  0  0  0  0
   -3.4871   -7.4848    0.1989 H   0  0  0  0  0
   -1.5942   -9.0769    0.2114 H   0  0  0  0  0
    4.0270  -10.8910    0.1709 H   0  0  0  0  0
    2.3535  -10.5762    0.2553 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  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 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
M  CHG  2  35  -1  36   1
M  END

>  <Chemical Name>
CHEMBL401859

>  <PubChem CID>
44456046

>  <Formula>
C26H18N3NaO5S

>  <Molecular Weight>
507.496000

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

>  <XlogP>
-10000

>  <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-].[Na+]

>  <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-].[Na+]

>  <InChI Std. ID>
InChI=1S/C26H19N3O5S.Na/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);/q;+1/p-1

>  <InChI Key>
PQCMELOIIPXKML-UHFFFAOYSA-M

