
 CHEMBL502519

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.9069    2.6174    3.3003 C   0  0  0  0  0
    2.2418    2.2484    3.1531 C   0  0  0  0  0
    2.5822    1.1173    2.4011 C   0  0  0  0  0
    1.5987    0.3359    1.7887 C   0  0  0  0  0
    0.2599    0.7309    1.9425 C   0  0  0  0  0
   -0.0874    1.8556    2.6954 C   0  0  0  0  0
    1.8614   -0.7859    0.9810 N   0  0  0  0  0
    3.0398   -1.3660    0.4693 C   0  0  0  0  0
    3.1761   -2.7525    0.2806 C   0  0  0  0  0
    4.3679   -3.3174   -0.2150 C   0  0  0  0  0
    5.4588   -2.5168   -0.5613 C   0  0  0  0  0
    5.3201   -1.1374   -0.4072 C   0  0  0  0  0
    4.1329   -0.5750    0.0899 C   0  0  0  0  0
    6.6378   -3.1467   -1.0069 N   0  0  0  0  0
    7.9833   -2.7284   -1.0953 C   0  0  0  0  0
    8.8850   -3.3273   -2.0075 C   0  0  0  0  0
   10.2219   -2.8945   -2.0835 C   0  0  0  0  0
   10.6948   -1.8409   -1.2620 C   0  0  0  0  0
    9.8106   -1.2954   -0.3098 C   0  0  0  0  0
    8.4821   -1.7408   -0.2360 C   0  0  0  0  0
   10.2669   -0.2065    0.5956 C   0  0  0  0  0
   11.2235    0.5262    0.4114 O   0  0  0  0  0
    9.5015   -0.0867    1.6944 O   0  0  0  0  0
   12.0758   -1.5358   -1.2081 N   0  0  0  0  0
   11.1387   -3.5378   -3.0662 C   0  0  0  0  0
   12.2135   -3.0292   -3.3717 O   0  0  0  0  0
   10.7430   -4.8021   -3.7063 C   0  0  0  0  0
   11.6899   -5.5615   -4.4065 C   0  0  0  0  0
   11.3094   -6.7530   -5.0264 C   0  0  0  0  0
    9.9837   -7.1796   -4.9608 C   0  0  0  0  0
    9.0403   -6.4195   -4.2678 C   0  0  0  0  0
    9.4260   -5.2322   -3.6314 C   0  0  0  0  0
    8.4353   -4.4451   -2.8809 C   0  0  0  0  0
    7.2507   -4.7495   -2.9667 O   0  0  0  0  0
    1.8374   -3.9313    0.6254 S   0  0  0  0  0
    0.6994   -3.0829    0.9822 O   0  0  0  0  0
    1.7024   -4.6315   -0.6487 O   0  0  0  0  0
    2.3938   -4.7177    1.7224 O   0  0  0  0  0
    0.6423    3.4895    3.8903 H   0  0  0  0  0
    3.0237    2.8309    3.6314 H   0  0  0  0  0
    3.6272    0.8334    2.3411 H   0  0  0  0  0
   -0.5256    0.1423    1.4715 H   0  0  0  0  0
   -1.1331    2.1262    2.8065 H   0  0  0  0  0
    1.1158   -1.5035    1.0696 H   0  0  0  0  0
    4.4198   -4.4003   -0.3193 H   0  0  0  0  0
    6.1107   -0.4617   -0.7148 H   0  0  0  0  0
    4.0586    0.5074    0.1357 H   0  0  0  0  0
    6.4165   -3.9401   -1.6245 H   0  0  0  0  0
    7.8307   -1.3306    0.5331 H   0  0  0  0  0
    9.9099    0.6430    2.2039 H   0  0  0  0  0
   12.2724   -0.5872   -0.8769 H   0  0  0  0  0
   12.5634   -1.7553   -2.0848 H   0  0  0  0  0
   12.7249   -5.2300   -4.4663 H   0  0  0  0  0
   12.0463   -7.3466   -5.5625 H   0  0  0  0  0
    9.6817   -8.1046   -5.4469 H   0  0  0  0  0
    8.0060   -6.7582   -4.2198 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 35 38  1  0  0  0
 35 37  2  0  0  0
 35 36  2  0  0  0
M  CHG  1  38  -1
M  END

>  <Chemical Name>
CHEMBL502519

>  <PubChem CID>
91935143

>  <Formula>
C27H18N3O7S-

>  <Molecular Weight>
528.515000

>  <IUPAC Name>
5-[(4-amino-3-carboxy-9,10-dioxoanthracen-1-yl)amino]-2-anilinobenzenesulfonate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C4C(=C(C(=C3)C(=O)O)N)C(=O)C5=CC=CC=C5C4=O)S(=O)(=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C4C(=C(C(=C3)C(=O)O)N)C(=O)C5=CC=CC=C5C4=O)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H19N3O7S/c28-24-18(27(33)34)13-20(22-23(24)26(32)17-9-5-4-8-16(17)25(22)31)30-15-10-11-19(21(12-15)38(35,36)37)29-14-6-2-1-3-7-14/h1-13,29-30H,28H2,(H,33,34)(H,35,36,37)/p-1

>  <InChI Key>
AXJOHCCSBPPQTG-UHFFFAOYSA-M

