
 CHEMBL608559

 53 58  0  0  0  0  0  0  0  0999 V2000
   12.6173    2.3621    0.3764 C   0  0  0  0  0
   12.9077    1.0324    0.0872 C   0  0  0  0  0
   11.8705    0.1148   -0.0836 C   0  0  0  0  0
   10.5297    0.5164    0.0332 C   0  0  0  0  0
    9.4784   -0.4020   -0.1135 C   0  0  0  0  0
    8.1375   -0.0073    0.0239 C   0  0  0  0  0
    7.0914   -0.9410   -0.0816 C   0  0  0  0  0
    5.7504   -0.5751    0.0902 C   0  0  0  0  0
    5.4672    0.7718    0.3399 C   0  0  0  0  0
    6.4930    1.7195    0.4391 C   0  0  0  0  0
    7.8366    1.3403    0.2970 C   0  0  0  0  0
    8.8887    2.2628    0.4395 C   0  0  0  0  0
   10.2326    1.8657    0.3193 C   0  0  0  0  0
   11.2887    2.7772    0.4897 C   0  0  0  0  0
    4.6951   -1.5070    0.1190 N   0  0  0  0  0
    4.6775   -2.8987    0.3691 C   0  0  0  0  0
    5.6740   -3.4920    1.1466 C   0  0  0  0  0
    5.7284   -4.8793    1.3396 C   0  0  0  0  0
    4.8024   -5.7392    0.7318 C   0  0  0  0  0
    3.7634   -5.1430   -0.0239 C   0  0  0  0  0
    3.6831   -3.7427   -0.1786 C   0  0  0  0  0
    2.5138   -3.1512   -0.8869 C   0  0  0  0  0
    2.3934   -1.9357   -1.0224 O   0  0  0  0  0
    1.4461   -4.0260   -1.4024 C   0  0  0  0  0
    0.2995   -3.4644   -1.9840 C   0  0  0  0  0
   -0.7079   -4.2877   -2.4917 C   0  0  0  0  0
   -0.5738   -5.6727   -2.4241 C   0  0  0  0  0
    0.5648   -6.2320   -1.8434 C   0  0  0  0  0
    1.5737   -5.4051   -1.3267 C   0  0  0  0  0
    2.7740   -6.0077   -0.7274 C   0  0  0  0  0
    2.9449   -7.2156   -0.8710 O   0  0  0  0  0
    4.7382   -7.1084    1.0735 N   0  0  0  0  0
    7.1581   -5.4851    2.2885 S   0  0  0  0  0
    6.7511   -5.2047    3.6611 O   0  0  0  0  0
    7.2390   -6.9007    1.9246 O   0  0  0  0  0
    8.2479   -4.6640    1.7669 O   0  0  0  0  0
   13.4236    3.0757    0.5206 H   0  0  0  0  0
   13.9396    0.7030    0.0030 H   0  0  0  0  0
   12.1127   -0.9245   -0.2973 H   0  0  0  0  0
    9.7043   -1.4504   -0.3094 H   0  0  0  0  0
    7.3427   -1.9774   -0.2988 H   0  0  0  0  0
    4.4392    1.0879    0.4973 H   0  0  0  0  0
    6.2328    2.7518    0.6578 H   0  0  0  0  0
    8.6580    3.3011    0.6659 H   0  0  0  0  0
   11.0810    3.8182    0.7236 H   0  0  0  0  0
    3.8169   -1.1567   -0.2753 H   0  0  0  0  0
    6.4257   -2.8829    1.6467 H   0  0  0  0  0
    0.1886   -2.3833   -2.0447 H   0  0  0  0  0
   -1.5941   -3.8475   -2.9423 H   0  0  0  0  0
   -1.3518   -6.3191   -2.8229 H   0  0  0  0  0
    0.6666   -7.3151   -1.7941 H   0  0  0  0  0
    5.6701   -7.4563    1.3664 H   0  0  0  0  0
    4.3216   -7.6841    0.3398 H   0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 13  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 30  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
M  CHG  1  36  -1
M  END

>  <Chemical Name>
CHEMBL608559

>  <PubChem CID>
91934096

>  <Formula>
C28H17N2O5S-

>  <Molecular Weight>
493.513000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C=C3C=C(C=CC3=CC2=C1)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C=C3C=C(C=CC3=CC2=C1)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1

>  <InChI Key>
JXFRJOYKTCEJDG-UHFFFAOYSA-M

