
 BDBM80056

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.6900    4.2886   -3.2374 C   0  0  0  0  0
    3.1405    4.2377   -1.9281 O   0  0  0  0  0
    3.9398    3.7876   -0.9113 C   0  0  0  0  0
    3.3528    3.6467    0.3576 C   0  0  0  0  0
    4.1352    3.2622    1.4518 C   0  0  0  0  0
    5.4927    2.9845    1.2948 C   0  0  0  0  0
    6.0940    3.1155    0.0398 C   0  0  0  0  0
    5.3067    3.5064   -1.0582 C   0  0  0  0  0
    7.5639    2.8154   -0.1440 C   0  0  0  0  0
    7.7697    1.4112   -0.5298 N   0  0  0  0  0
    8.5956    1.2779   -1.4575 N   0  0  0  0  0
    8.7082   -0.0731   -1.8515 C   0  0  0  0  0
    9.9534   -0.6787   -2.0718 C   0  0  0  0  0
   10.0850   -2.0186   -2.4691 C   0  0  0  0  0
    8.9254   -2.7734   -2.6579 C   0  0  0  0  0
    7.6654   -2.1992   -2.4726 C   0  0  0  0  0
    7.5637   -0.8596   -2.0801 C   0  0  0  0  0
    9.0573   -4.4707   -3.1789 S   0  0  0  0  0
    7.7212   -5.0266   -3.1868 O   0  0  0  0  0
    9.8977   -4.4777   -4.3541 O   0  0  0  0  0
    9.9593   -5.1371   -1.8887 N   0  0  0  0  0
    9.5917   -6.4945   -1.5451 C   0  0  0  0  0
    8.5270   -6.6738   -0.6564 C   0  0  0  0  0
    8.0875   -7.9590   -0.3335 C   0  0  0  0  0
    8.6989   -9.0728   -0.9072 C   0  0  0  0  0
    9.7532   -8.9053   -1.8066 C   0  0  0  0  0
   10.2028   -7.6172   -2.1324 C   0  0  0  0  0
   11.3518   -7.4350   -3.0435 C   0  0  0  0  0
   12.0415   -6.4308   -3.0932 O   0  0  0  0  0
   11.5580   -8.4849   -3.8548 O   0  0  0  0  0
   11.1654    0.0895   -1.8754 N   0  0  0  0  0
   12.0008   -0.3800   -1.0896 O   0  0  0  0  0
   11.3048    1.1219   -2.5431 O   0  0  0  0  0
    2.0562    3.9576    0.6778 O   0  0  0  0  0
    1.0401    3.4324   -0.1791 C   0  0  0  0  0
    0.2128    4.5818   -0.6765 C   0  0  0  0  0
   -1.1131    4.7019   -0.5274 C   0  0  0  0  0
    2.8822    4.5509   -3.9278 H   0  0  0  0  0
    4.0831    3.3144   -3.5469 H   0  0  0  0  0
    4.4562    5.0671   -3.3068 H   0  0  0  0  0
    3.6788    3.1827    2.4356 H   0  0  0  0  0
    6.0763    2.6790    2.1603 H   0  0  0  0  0
    5.7976    3.6055   -2.0218 H   0  0  0  0  0
    8.1007    3.0075    0.7929 H   0  0  0  0  0
    7.9835    3.5108   -0.8840 H   0  0  0  0  0
   11.0667   -2.4578   -2.6334 H   0  0  0  0  0
    6.7571   -2.7774   -2.6361 H   0  0  0  0  0
    6.5746   -0.4229   -1.9463 H   0  0  0  0  0
   10.9429   -5.1259   -2.2075 H   0  0  0  0  0
    8.0308   -5.8129   -0.2154 H   0  0  0  0  0
    7.2602   -8.0901    0.3605 H   0  0  0  0  0
    8.3530  -10.0729   -0.6550 H   0  0  0  0  0
   10.2231   -9.7840   -2.2429 H   0  0  0  0  0
   12.2913   -8.2061   -4.4431 H   0  0  0  0  0
    0.4271    2.7572    0.4298 H   0  0  0  0  0
    1.4212    2.8335   -1.0132 H   0  0  0  0  0
    0.7614    5.3726   -1.1832 H   0  0  0  0  0
   -1.7032    3.9447   -0.0217 H   0  0  0  0  0
   -1.6337    5.5762   -0.9063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 54  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 55  1  0  0  0
 35 56  1  0  0  0
 36 37  2  0  0  0
 36 57  1  0  0  0
 37 58  1  0  0  0
 37 59  1  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
BDBM80056

>  <PubChem CID>
91898302

>  <Formula>
C24H22N4O8S

>  <Molecular Weight>
526.520000

>  <IUPAC Name>
2-[[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyldiazenyl]-3-nitrophenyl]sulfonylamino]benzoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=C(C=CC(=C1)CN=NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)[N+](=O)[O-])OCC=C

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)CN=NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)[N+](=O)[O-])OCC=C

>  <InChI Std. ID>
InChI=1S/C24H22N4O8S/c1-3-12-36-22-11-8-16(13-23(22)35-2)15-25-26-20-10-9-17(14-21(20)28(31)32)37(33,34)27-19-7-5-4-6-18(19)24(29)30/h3-11,13-14,27H,1,12,15H2,2H3,(H,29,30)

>  <InChI Key>
BFEJREJKLHAUJP-UHFFFAOYSA-N

