
 CID 44341209

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.3450   -2.2801    4.0233 C   0  0  0  0  0
    1.3766   -3.2404    3.5249 C   0  0  0  0  0
    0.6641   -2.3379    2.5410 C   0  0  0  0  0
    1.2873   -1.1313    1.9162 C   0  0  0  0  0
    0.5775   -0.0773    1.6310 N   0  0  0  0  0
   -0.7766   -0.2483    1.9440 O   0  0  0  0  0
    2.7404   -1.1280    1.6179 C   0  0  0  0  0
    3.4625    0.0558    1.7948 C   0  0  0  0  0
    4.8351    0.0774    1.5443 C   0  0  0  0  0
    5.4885   -1.0690    1.0882 C   0  0  0  0  0
    4.7682   -2.2518    0.9149 C   0  0  0  0  0
    3.3929   -2.2805    1.1713 C   0  0  0  0  0
    6.8326   -0.9265    0.8837 O   0  0  0  0  0
    7.4135   -1.6878   -0.1782 C   0  0  0  0  0
    7.0591   -1.0863   -1.5368 C   0  0  0  0  0
    7.6722   -1.8926   -2.6774 C   0  0  0  0  0
    7.4101   -1.2586   -3.9953 C   0  0  0  0  0
    8.1895   -0.4603   -4.8047 C   0  0  0  0  0
    7.5169   -0.1160   -5.9475 N   0  0  0  0  0
    6.3389   -0.6853   -5.8412 C   0  0  0  0  0
    6.2215   -1.3819   -4.6724 N   0  0  0  0  0
    1.3516    1.6059   -1.4957 C   0  0  0  0  0
    0.7866    2.6298   -0.8422 C   0  0  0  0  0
   -0.6640    2.8136   -0.7608 C   0  0  0  0  0
   -1.2143    3.6734   -0.0969 O   0  0  0  0  0
   -1.3667    1.9498   -1.5088 O   0  0  0  0  0
    2.7999    1.4100   -1.5781 C   0  0  0  0  0
    3.3326    0.4844   -2.1684 O   0  0  0  0  0
    3.5182    2.3578   -0.9585 O   0  0  0  0  0
   -0.6120   -2.6689    4.3487 H   0  0  0  0  0
    0.6870   -1.4188    4.5878 H   0  0  0  0  0
    1.1208   -4.2946    3.5165 H   0  0  0  0  0
    2.4075   -3.0441    3.7946 H   0  0  0  0  0
   -0.0795   -2.8134    1.9068 H   0  0  0  0  0
   -1.1541    0.6230    1.7238 H   0  0  0  0  0
    2.9646    0.9589    2.1402 H   0  0  0  0  0
    5.3963    0.9954    1.6990 H   0  0  0  0  0
    5.2483   -3.1725    0.6029 H   0  0  0  0  0
    2.8446   -3.2064    1.0198 H   0  0  0  0  0
    7.1655   -2.7518   -0.1123 H   0  0  0  0  0
    8.4993   -1.6274   -0.0376 H   0  0  0  0  0
    7.4048   -0.0446   -1.5684 H   0  0  0  0  0
    5.9700   -1.0360   -1.6581 H   0  0  0  0  0
    7.2675   -2.9123   -2.6723 H   0  0  0  0  0
    8.7553   -1.9831   -2.5292 H   0  0  0  0  0
    9.2001   -0.1162   -4.6250 H   0  0  0  0  0
    5.5384   -0.6280   -6.5663 H   0  0  0  0  0
    5.3999   -1.8848   -4.3651 H   0  0  0  0  0
    0.7638    0.8473   -2.0000 H   0  0  0  0  0
    1.3711    3.3787   -0.3204 H   0  0  0  0  0
   -2.2985    2.2170   -1.3668 H   0  0  0  0  0
    4.4466    2.0772   -1.1019 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  7  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
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 22 27  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 27 28  2  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CID 44341209

>  <PubChem CID>
44341209

>  <Formula>
C20H23N3O6

>  <Molecular Weight>
401.419000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;(NE)-N-[cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methylidene]hydroxylamine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1C(=NO)C2=CC=C(C=C2)OCCCC3=CN=CN3.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CC1/C(=N\O)/C2=CC=C(C=C2)OCCCC3=CN=CN3.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H19N3O2.C4H4O4/c20-19-16(12-3-4-12)13-5-7-15(8-6-13)21-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12,20H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b19-16+;2-1-

>  <InChI Key>
BIIQQIRSOCKKOA-IZUXXJOMSA-N

