
 CHEMBL131021

 52 52  0  0  0  0  0  0  0  0999 V2000
    4.2666    2.0890   -4.1442 C   0  0  0  0  0
    3.3007    2.5237   -3.0417 C   0  0  0  0  0
    1.8645    2.2152   -3.4715 C   0  0  0  0  0
    3.6289    1.8213   -1.7212 C   0  0  0  0  0
    2.8474    1.0462   -1.1712 O   0  0  0  0  0
    4.9631    2.0461   -1.0934 C   0  0  0  0  0
    5.6767    3.2372   -1.2490 C   0  0  0  0  0
    6.9572    3.3590   -0.6978 C   0  0  0  0  0
    7.5332    2.3016    0.0112 C   0  0  0  0  0
    6.7997    1.1301    0.2035 C   0  0  0  0  0
    5.5198    1.0039   -0.3441 C   0  0  0  0  0
    8.8076    2.5309    0.4585 O   0  0  0  0  0
    9.4732    1.4202    1.0603 C   0  0  0  0  0
   10.9214    1.8101    1.3424 C   0  0  0  0  0
   11.6782    0.6384    1.9638 C   0  0  0  0  0
   13.0720    0.9607    2.3718 C   0  0  0  0  0
   13.8281    0.5074    3.4341 C   0  0  0  0  0
   15.0863    1.0489    3.4111 N   0  0  0  0  0
   15.1103    1.8203    2.3504 C   0  0  0  0  0
   13.9178    1.7952    1.6835 N   0  0  0  0  0
   -0.1233    0.0994    1.9950 C   0  0  0  0  0
   -0.6215    1.3020    1.6838 C   0  0  0  0  0
   -1.8693    1.4763    0.9339 C   0  0  0  0  0
   -2.3043    2.5512    0.5615 O   0  0  0  0  0
   -2.5317    0.3324    0.7103 O   0  0  0  0  0
    1.1199    0.0222    2.7626 C   0  0  0  0  0
    1.7595    0.9456    3.2279 O   0  0  0  0  0
    1.4840   -1.2595    2.9333 O   0  0  0  0  0
    5.2993    2.3672   -3.9147 H   0  0  0  0  0
    4.0068    2.5584   -5.0982 H   0  0  0  0  0
    4.2457    1.0015   -4.2809 H   0  0  0  0  0
    3.3680    3.6059   -2.8870 H   0  0  0  0  0
    1.7194    1.1419   -3.6375 H   0  0  0  0  0
    1.6152    2.7385   -4.4008 H   0  0  0  0  0
    1.1504    2.5325   -2.7040 H   0  0  0  0  0
    5.2639    4.0810   -1.7933 H   0  0  0  0  0
    7.5149    4.2833   -0.8314 H   0  0  0  0  0
    7.1913    0.2909    0.7677 H   0  0  0  0  0
    4.9645    0.0787   -0.1985 H   0  0  0  0  0
    9.4648    0.5596    0.3792 H   0  0  0  0  0
    8.9752    1.1590    2.0012 H   0  0  0  0  0
   10.9452    2.6876    2.0019 H   0  0  0  0  0
   11.3973    2.1277    0.4054 H   0  0  0  0  0
   11.7042   -0.2009    1.2569 H   0  0  0  0  0
   11.1288    0.2871    2.8480 H   0  0  0  0  0
   13.5324   -0.1864    4.2110 H   0  0  0  0  0
   15.9521    2.4126    2.0164 H   0  0  0  0  0
   13.7082    2.3088    0.8394 H   0  0  0  0  0
   -0.5944   -0.8321    1.7101 H   0  0  0  0  0
   -0.1224    2.2235    1.9653 H   0  0  0  0  0
   -3.3313    0.6198    0.2225 H   0  0  0  0  0
    2.3127   -1.1963    3.4510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
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 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131021

>  <PubChem CID>
44352285

>  <Formula>
C20H24N2O6

>  <Molecular Weight>
388.420000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-methylpropan-1-one

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C(=O)C1=CC=C(C=C1)OCCCC2=CN=CN2.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CC(C)C(=O)C1=CC=C(C=C1)OCCCC2=CN=CN2.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H20N2O2.C4H4O4/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,3-4,9H2,1-2H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
BBPQXUPQVHJQCY-BTJKTKAUSA-N

