
 CID 23427740

 82 85  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.9254   -0.2640    1.8625 C   0  0  0  0  0
    1.8047    0.6540    2.5187 N   0  0  0  0  0
    3.1703    0.5671    2.3037 C   0  0  0  0  0
    3.6342    0.0267    1.3142 O   0  0  0  0  0
    4.0243    1.1083    3.4503 C   0  0  0  0  0
    3.4764    1.0573    4.6349 N   0  0  0  0  0
    4.3500    1.5545    5.6080 O   0  0  0  0  0
    5.3917    1.6348    3.1013 C   0  0  0  0  0
    5.4791    3.1229    2.8483 C   0  0  0  0  0
    4.5468    4.0546    3.3174 C   0  0  0  0  0
    4.7258    5.4474    3.1563 C   0  0  0  0  0
    5.8700    5.9256    2.4936 C   0  0  0  0  0
    6.8429    4.9948    2.0857 C   0  0  0  0  0
    6.6335    3.6179    2.2375 C   0  0  0  0  0
    8.5792    5.4820    1.4727 Br  0  0  0  0  0
    6.1003    7.2692    2.3726 O   0  0  0  0  0
    6.1621    7.9809    0.8953 S   0  0  0  0  0
    5.1288    9.0093    0.9635 O   0  0  0  0  0
    7.5141    8.5223    0.8083 O   0  0  0  0  0
    5.8572    6.9246   -0.0751 O   0  0  0  0  0
    3.7362    6.1454    3.8283 O   0  0  0  0  0
    3.4825    7.4657    3.5664 C   0  0  0  0  0
    4.1674    8.4819    4.2397 C   0  0  0  0  0
    3.8538    9.8247    3.9991 C   0  0  0  0  0
    2.8018   10.1743    3.1382 C   0  0  0  0  0
    2.4828   11.6288    2.8921 C   0  0  0  0  0
    2.3011   12.0240    1.4420 C   0  0  0  0  0
    1.1201   12.3965    1.0226 N   0  0  0  0  0
    1.1661   12.8742   -0.2913 O   0  0  0  0  0
    3.5650   12.0738    0.6090 C   0  0  0  0  0
    4.4320   12.8793    0.9445 O   0  0  0  0  0
    3.7175   11.2197   -0.4580 N   0  0  0  0  0
    2.8500   10.0953   -0.7775 C   0  0  0  0  0
    3.2819    9.3912   -2.0713 C   0  0  0  0  0
    2.6288    8.0424   -2.2887 C   0  0  0  0  0
    1.9176    7.7556   -3.4596 C   0  0  0  0  0
    1.3739    6.4802   -3.6607 C   0  0  0  0  0
    1.5182    5.4783   -2.6902 C   0  0  0  0  0
    2.2598    5.7487   -1.5421 C   0  0  0  0  0
    2.8051    7.0192   -1.3483 C   0  0  0  0  0
    0.9601    4.2375   -2.9324 O   0  0  0  0  0
    0.3878    3.5819   -1.8664 C   0  0  0  0  0
   -0.7843    4.0379   -1.2497 C   0  0  0  0  0
   -1.3692    3.3199   -0.2031 C   0  0  0  0  0
   -0.8179    2.1133    0.2206 C   0  0  0  0  0
    0.3344    1.6610   -0.4306 C   0  0  0  0  0
    0.9488    2.3625   -1.4795 C   0  0  0  0  0
   -1.4428    5.1633   -1.6515 O   0  0  0  0  0
    0.4172    6.1542   -5.2684 Br  0  0  0  0  0
    2.0241    9.1502    2.5836 C   0  0  0  0  0
    2.3704    7.8076    2.7861 C   0  0  0  0  0
    1.2246    6.4746    2.0581 Br  0  0  0  0  0
    5.4787    8.0991    5.5631 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    0.1109   -0.9563   -0.6501 H   0  0  0  0  0
    2.3314   -0.1070   -0.5814 H   0  0  0  0  0
   -0.1071   -0.0872    2.1755 H   0  0  0  0  0
    1.2380   -1.2995    2.0360 H   0  0  0  0  0
    1.5806    0.9549    3.4732 H   0  0  0  0  0
    3.8390    1.4876    6.4377 H   0  0  0  0  0
    5.7470    1.1018    2.2110 H   0  0  0  0  0
    6.0870    1.3804    3.9099 H   0  0  0  0  0
    3.6719    3.7269    3.8761 H   0  0  0  0  0
    7.4144    2.9273    1.9208 H   0  0  0  0  0
    4.4383   10.6043    4.4838 H   0  0  0  0  0
    3.2760   12.2654    3.3054 H   0  0  0  0  0
    1.5704   11.8775    3.4485 H   0  0  0  0  0
    0.2734   13.2447   -0.4164 H   0  0  0  0  0
    4.7089   11.0614   -0.6196 H   0  0  0  0  0
    2.8715    9.4126    0.0695 H   0  0  0  0  0
    1.8184   10.4478   -0.8691 H   0  0  0  0  0
    3.0662   10.0557   -2.9179 H   0  0  0  0  0
    4.3692    9.2402   -2.0783 H   0  0  0  0  0
    1.8043    8.5237   -4.2214 H   0  0  0  0  0
    2.4506    4.9911   -0.7891 H   0  0  0  0  0
    3.4059    7.1994   -0.4569 H   0  0  0  0  0
   -2.2743    3.7074    0.2615 H   0  0  0  0  0
   -1.3128    1.5697    1.0188 H   0  0  0  0  0
    1.8341    2.0010   -1.9964 H   0  0  0  0  0
   -0.9607    5.5532   -2.4023 H   0  0  0  0  0
    1.1585    9.4016    1.9735 H   0  0  0  0  0
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  1 56  1  0  0  0
  1 57  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  2 59  1  0  0  0
  3  4  1  0  0  0
  3 60  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  9  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 61  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
  9 63  1  0  0  0
 10 15  1  0  0  0
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 14 16  1  0  0  0
 15 65  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 22 23  1  0  0  0
 23 52  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 51  1  0  0  0
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 28 29  2  0  0  0
 29 30  1  0  0  0
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 31 32  2  0  0  0
 33 34  1  0  0  0
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 35 74  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
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 38 39  2  0  0  0
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 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 76  1  0  0  0
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 42 43  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
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 48 80  1  0  0  0
 49 81  1  0  0  0
 51 52  2  0  0  0
 51 82  1  0  0  0
 52 53  1  0  0  0
M  CHG  2  21  -1  55   1
M  END

>  <Chemical Name>
CID 23427740

>  <PubChem CID>
23427740

>  <Formula>
C34H27Br4N4NaO11S

>  <Molecular Weight>
1042.273000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OS(=O)(=O)[O-])OC3=C(C=C(CC(=NO)C(=O)NCCC4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)C=C3Br)Br.[Na+]

>  <Isomeric SMILES>
C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OS(=O)(=O)[O-])OC3=C(C=C(C/C(=N\O)/C(=O)NCCC4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)C=C3Br)Br.[Na+]

>  <InChI Std. ID>
InChI=1S/C34H28Br4N4O11S.Na/c35-21-9-17-2-4-28(21)51-29-15-18(1-3-27(29)43)6-8-40-34(45)26(42-47)14-20-12-24(38)32(53-54(48,49)50)30(16-20)52-31-22(36)10-19(11-23(31)37)13-25(41-46)33(44)39-7-5-17;/h1-4,9-12,15-16,43,46-47H,5-8,13-14H2,(H,39,44)(H,40,45)(H,48,49,50);/q;+1/p-1/b41-25+,42-26+;

>  <InChI Key>
CJHYNEZGMLQMEZ-ZJYWHABFSA-M

