
 CHEMBL326456

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.0542   -1.7752   -0.6846 C   0  0  0  0  0
    2.0486   -3.0264    0.1804 C   0  0  0  0  0
    2.7106   -2.8629    1.5453 C   0  0  0  0  0
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    4.6894   -1.2717    1.2935 N   0  0  0  0  0
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    4.7669   -0.5543    2.5800 C   0  0  0  0  0
    5.6596    0.6920    2.5075 C   0  0  0  0  0
    5.6068    1.4900    3.8144 C   0  0  0  0  0
    6.4314    2.7061    3.7388 N   0  0  0  0  0
    5.9578    3.7584    2.8331 C   0  0  0  0  0
    5.7301    5.0942    3.5086 C   0  0  0  0  0
    5.9015    6.2710    2.7569 C   0  0  0  0  0
    5.5801    7.4761    3.3442 C   0  0  0  0  0
    5.1019    7.5514    4.6296 C   0  0  0  0  0
    4.9231    6.4251    5.4020 C   0  0  0  0  0
    5.2344    5.1862    4.8303 C   0  0  0  0  0
    4.8273    8.8286    5.0061 O   0  0  0  0  0
    5.1630    9.5452    3.7996 C   0  0  0  0  0
    5.6672    8.6952    2.7485 O   0  0  0  0  0
    7.7612    2.6273    4.0341 C   0  0  0  0  0
    8.7981    3.5269    3.9612 C   0  0  0  0  0
    9.9536    2.8115    4.3743 C   0  0  0  0  0
    9.6254    1.5510    4.6954 N   0  0  0  0  0
    8.2630    1.4471    4.5017 O   0  0  0  0  0
   11.3342    3.2886    4.4491 C   0  0  0  0  0
   12.4040    2.3958    4.2735 C   0  0  0  0  0
   13.7268    2.8469    4.3216 C   0  0  0  0  0
   13.9889    4.1945    4.5535 C   0  0  0  0  0
   12.9408    5.0933    4.7397 C   0  0  0  0  0
   11.6171    4.6423    4.6863 C   0  0  0  0  0
   15.6148    4.7531    4.6106 Cl  0  0  0  0  0
    1.5897   -2.0253   -1.6466 H   0  0  0  0  0
    1.4146   -1.0101   -0.2274 H   0  0  0  0  0
    2.5330   -3.8460   -0.3655 H   0  0  0  0  0
    1.0070   -3.3356    0.3322 H   0  0  0  0  0
    2.2262   -2.0643    2.1188 H   0  0  0  0  0
    2.5355   -3.7897    2.1071 H   0  0  0  0  0
    4.6864   -3.0836    2.3509 H   0  0  0  0  0
    4.6293   -3.2515    0.6333 H   0  0  0  0  0
    3.2430    0.1550    0.6930 H   0  0  0  0  0
    4.7875    0.2225   -0.1401 H   0  0  0  0  0
    3.3355   -0.4602   -1.7620 H   0  0  0  0  0
    4.1257   -1.9646   -1.3349 H   0  0  0  0  0
    5.1979   -1.2104    3.3476 H   0  0  0  0  0
    3.7608   -0.2847    2.9270 H   0  0  0  0  0
    5.3422    1.3410    1.6856 H   0  0  0  0  0
    6.6919    0.3923    2.2883 H   0  0  0  0  0
    5.9055    0.8616    4.6629 H   0  0  0  0  0
    4.5701    1.7860    4.0208 H   0  0  0  0  0
    4.9949    3.4784    2.3863 H   0  0  0  0  0
    6.6608    3.8676    1.9964 H   0  0  0  0  0
    6.2552    6.2449    1.7312 H   0  0  0  0  0
    4.5386    6.4956    6.4132 H   0  0  0  0  0
    5.0817    4.2810    5.4160 H   0  0  0  0  0
    4.2648   10.0571    3.4340 H   0  0  0  0  0
    5.9234   10.2973    4.0377 H   0  0  0  0  0
    8.7376    4.5531    3.6368 H   0  0  0  0  0
   12.2136    1.3394    4.0889 H   0  0  0  0  0
   14.5413    2.1422    4.1764 H   0  0  0  0  0
   13.1449    6.1439    4.9293 H   0  0  0  0  0
   10.8156    5.3597    4.8472 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 22  1  0  0  0
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 13 18  1  0  0  0
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 15 21  1  0  0  0
 15 16  2  0  0  0
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 22 26  1  0  0  0
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 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326456

>  <PubChem CID>
12018759

>  <Formula>
C26H30ClN3O3

>  <Molecular Weight>
467.994000

>  <IUPAC Name>
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCN(CC1)CCCN(CC2=CC3=C(C=C2)OCO3)C4=CC(=NO4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CCCN(CC1)CCCN(CC2=CC3=C(C=C2)OCO3)C4=CC(=NO4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C26H30ClN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2

>  <InChI Key>
BGBCDCFUTSISNI-UHFFFAOYSA-N

