
 CHEMBL3262894

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.0915   -6.2165    0.7978 C   0  0  0  0  0
    5.2556   -7.2368    0.0223 C   0  0  0  0  0
    4.7921   -6.6346   -1.2091 O   0  0  0  0  0
    4.8565   -5.2895   -0.9561 C   0  0  0  0  0
    5.5671   -4.9722    0.1923 C   0  0  0  0  0
    5.7280   -3.6554    0.5909 C   0  0  0  0  0
    5.1475   -2.6528   -0.2007 C   0  0  0  0  0
    4.4150   -2.9889   -1.3589 C   0  0  0  0  0
    4.2773   -4.3227   -1.7512 C   0  0  0  0  0
    5.1819   -1.2292    0.2211 C   0  0  0  0  0
    4.1625   -0.5576    0.0715 O   0  0  0  0  0
    6.3394   -0.7160    0.8142 N   0  0  0  0  0
    7.6741   -1.0073    0.2816 C   0  0  0  0  0
    8.0596    0.0031   -0.8157 C   0  0  0  0  0
    7.8000    1.4115   -0.4639 N   0  0  0  0  0
    6.5432    1.6786    0.2630 C   0  0  0  0  0
    6.2463    0.6375    1.3490 C   0  0  0  0  0
    8.4687    2.3629   -1.2315 C   0  0  0  0  0
    9.4668    2.0936   -1.8975 O   0  0  0  0  0
    7.9101    3.7426   -1.2540 C   0  0  0  0  0
    8.5943    4.7521   -1.8133 C   0  0  0  0  0
    8.0089    6.0908   -1.8670 C   0  0  0  0  0
    7.1543    6.4445   -2.9181 C   0  0  0  0  0
    6.5476    7.7031   -2.9375 C   0  0  0  0  0
    6.7946    8.6062   -1.9051 C   0  0  0  0  0
    7.6460    8.2638   -0.8557 C   0  0  0  0  0
    8.2532    7.0054   -0.8364 C   0  0  0  0  0
    6.0371   10.1509   -1.9212 Cl  0  0  0  0  0
    5.9227   -6.2889    1.8752 H   0  0  0  0  0
    7.1573   -6.3277    0.5749 H   0  0  0  0  0
    4.3726   -7.5433    0.5980 H   0  0  0  0  0
    5.8339   -8.1368   -0.2112 H   0  0  0  0  0
    6.2638   -3.4117    1.5023 H   0  0  0  0  0
    3.9368   -2.2057   -1.9442 H   0  0  0  0  0
    3.7130   -4.5934   -2.6367 H   0  0  0  0  0
    7.7357   -2.0192   -0.1246 H   0  0  0  0  0
    8.3786   -0.9365    1.1189 H   0  0  0  0  0
    9.1157   -0.1320   -1.0746 H   0  0  0  0  0
    7.4734   -0.1994   -1.7209 H   0  0  0  0  0
    6.5939    2.6601    0.7431 H   0  0  0  0  0
    5.7419    1.7005   -0.4847 H   0  0  0  0  0
    6.9774    0.7210    2.1621 H   0  0  0  0  0
    5.2544    0.8123    1.7803 H   0  0  0  0  0
    6.9188    3.9214   -0.8647 H   0  0  0  0  0
    9.5821    4.6192   -2.2463 H   0  0  0  0  0
    6.9506    5.7412   -3.7229 H   0  0  0  0  0
    5.8821    7.9685   -3.7547 H   0  0  0  0  0
    7.8365    8.9669   -0.0494 H   0  0  0  0  0
    8.9094    6.7414   -0.0100 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262894

>  <PubChem CID>
90655991

>  <Formula>
C22H21ClN2O3

>  <Molecular Weight>
396.871000

>  <IUPAC Name>
(E)-3-(4-chlorophenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COC2=C1C=C(C=C2)C(=O)N3CCN(CC3)C(=O)C=CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1COC2=C1C=C(C=C2)C(=O)N3CCN(CC3)C(=O)/C=C/C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O3/c23-19-5-1-16(2-6-19)3-8-21(26)24-10-12-25(13-11-24)22(27)18-4-7-20-17(15-18)9-14-28-20/h1-8,15H,9-14H2/b8-3+

>  <InChI Key>
XSDYJMGJOUKTIG-FPYGCLRLSA-N

