
 CHEMBL1270013

 52 55  0  0  0  0  0  0  0  0999 V2000
    8.9330    2.4739    4.5187 C   0  0  0  0  0
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    9.5429   -1.6691    1.4348 C   0  0  0  0  0
    9.2520   -2.8558    1.3373 O   0  0  0  0  0
    9.3667   -0.7508    0.4245 N   0  0  0  0  0
    8.7614   -1.1229   -0.8383 C   0  0  0  0  0
    9.0859   -0.1237   -1.9640 C   0  0  0  0  0
   10.5299    0.1385   -2.1577 N   0  0  0  0  0
   11.2918   -1.0748   -2.5448 C   0  0  0  0  0
   10.9775   -1.6275   -3.9546 C   0  0  0  0  0
   11.1337   -0.5796   -4.9892 N   0  0  0  0  0
   10.4128    0.6711   -4.6586 C   0  0  0  0  0
   10.7410    1.1499   -3.2246 C   0  0  0  0  0
   10.9983   -1.0124   -6.2845 C   0  0  0  0  0
    9.9640   -0.7471   -7.0962 N   0  0  0  0  0
   10.2411   -1.3797   -8.2949 O   0  0  0  0  0
   11.4501   -1.9907   -8.2183 C   0  0  0  0  0
   12.0765   -2.7021   -9.2382 C   0  0  0  0  0
   13.3403   -3.2244   -8.9415 C   0  0  0  0  0
   13.9244   -3.0358   -7.6851 C   0  0  0  0  0
   13.2583   -2.3206   -6.6786 C   0  0  0  0  0
   11.9849   -1.7896   -6.9590 C   0  0  0  0  0
    8.8133    3.3615    5.1464 H   0  0  0  0  0
    8.0632    1.8283    4.6813 H   0  0  0  0  0
    8.9861    2.8088    3.4790 H   0  0  0  0  0
   11.7149    0.1550    5.9747 H   0  0  0  0  0
   12.2625   -2.1217    5.1631 H   0  0  0  0  0
   11.2419   -2.9689    3.0624 H   0  0  0  0  0
    9.1179    0.7419    2.5942 H   0  0  0  0  0
    9.8549    0.1363    0.4625 H   0  0  0  0  0
    7.6781   -1.1506   -0.6770 H   0  0  0  0  0
    9.0701   -2.1387   -1.1089 H   0  0  0  0  0
    8.6089    0.8285   -1.6988 H   0  0  0  0  0
    8.6015   -0.4727   -2.8829 H   0  0  0  0  0
   11.1656   -1.8681   -1.8009 H   0  0  0  0  0
   12.3597   -0.8208   -2.5060 H   0  0  0  0  0
   11.6590   -2.4642   -4.1502 H   0  0  0  0  0
    9.9564   -2.0287   -3.9816 H   0  0  0  0  0
   10.7137    1.4615   -5.3576 H   0  0  0  0  0
    9.3305    0.5303   -4.7658 H   0  0  0  0  0
   11.7966    1.4546   -3.1920 H   0  0  0  0  0
   10.1670    2.0563   -2.9994 H   0  0  0  0  0
   11.6123   -2.8304  -10.2083 H   0  0  0  0  0
   13.8808   -3.7802   -9.7060 H   0  0  0  0  0
   14.9133   -3.4433   -7.4860 H   0  0  0  0  0
   13.7224   -2.1632   -5.7095 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  3  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1270013

>  <PubChem CID>
49788867

>  <Formula>
C21H24N4O3

>  <Molecular Weight>
380.448000

>  <IUPAC Name>
N-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NCCN2CCN(CC2)C3=NOC4=CC=CC=C43

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NCCN2CCN(CC2)C3=NOC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H24N4O3/c1-27-17-6-4-5-16(15-17)21(26)22-9-10-24-11-13-25(14-12-24)20-18-7-2-3-8-19(18)28-23-20/h2-8,15H,9-14H2,1H3,(H,22,26)

>  <InChI Key>
CKPAPDLVEHXFQY-UHFFFAOYSA-N

