
 CHEMBL3262884

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.9890    1.8617    1.2021 C   0  0  0  0  0
    4.3637    0.8076    0.2026 C   0  0  0  0  0
    4.6090    1.1415   -1.1345 C   0  0  0  0  0
    4.9851    0.1592   -2.0537 C   0  0  0  0  0
    5.1033   -1.1708   -1.6491 C   0  0  0  0  0
    4.8005   -1.5259   -0.3313 C   0  0  0  0  0
    4.4471   -0.5351    0.5947 C   0  0  0  0  0
    4.9562   -2.9192    0.1555 C   0  0  0  0  0
    5.5317   -3.0766    1.2320 O   0  0  0  0  0
    4.4811   -3.9907   -0.6086 N   0  0  0  0  0
    3.3291   -3.8791   -1.5234 C   0  0  0  0  0
    3.3170   -5.0107   -2.5686 C   0  0  0  0  0
    3.4040   -6.3136   -1.8986 N   0  0  0  0  0
    4.6082   -6.4442   -1.0761 C   0  0  0  0  0
    4.6727   -5.3311   -0.0212 C   0  0  0  0  0
    2.2778   -7.0203   -1.4957 C   0  0  0  0  0
    2.2363   -7.7340   -0.4985 O   0  0  0  0  0
    1.1011   -6.8985   -2.3888 C   0  0  0  0  0
   -0.1404   -6.9567   -1.8877 C   0  0  0  0  0
   -1.2883   -6.8798   -2.7864 C   0  0  0  0  0
   -1.8071   -8.0484   -3.3508 C   0  0  0  0  0
   -2.8520   -7.9833   -4.2779 C   0  0  0  0  0
   -3.3811   -6.7474   -4.6506 C   0  0  0  0  0
   -2.8822   -5.5824   -4.0624 C   0  0  0  0  0
   -1.8355   -5.6435   -3.1392 C   0  0  0  0  0
   -4.3845   -6.5508   -5.5592 O   0  0  0  0  0
   -4.6679   -7.6413   -6.4287 C   0  0  0  0  0
    4.3272    2.8516    0.8768 H   0  0  0  0  0
    4.4626    1.6609    2.1692 H   0  0  0  0  0
    2.9032    1.8877    1.3342 H   0  0  0  0  0
    4.5328    2.1757   -1.4635 H   0  0  0  0  0
    5.2047    0.4372   -3.0820 H   0  0  0  0  0
    5.4444   -1.9201   -2.3581 H   0  0  0  0  0
    4.2604   -0.8138    1.6311 H   0  0  0  0  0
    3.3033   -2.9148   -2.0326 H   0  0  0  0  0
    2.4274   -3.9321   -0.8996 H   0  0  0  0  0
    2.4212   -4.9259   -3.1873 H   0  0  0  0  0
    4.1882   -4.9244   -3.2291 H   0  0  0  0  0
    4.6479   -7.4277   -0.5968 H   0  0  0  0  0
    5.4694   -6.3702   -1.7517 H   0  0  0  0  0
    3.8833   -5.4680    0.7282 H   0  0  0  0  0
    5.6366   -5.3781    0.4958 H   0  0  0  0  0
    1.2894   -6.8106   -3.4513 H   0  0  0  0  0
   -0.3365   -7.0728   -0.8260 H   0  0  0  0  0
   -1.3944   -9.0175   -3.0795 H   0  0  0  0  0
   -3.2291   -8.9141   -4.6883 H   0  0  0  0  0
   -3.3012   -4.6183   -4.3396 H   0  0  0  0  0
   -1.4490   -4.7229   -2.7098 H   0  0  0  0  0
   -5.3773   -7.2909   -7.1837 H   0  0  0  0  0
   -5.1402   -8.4647   -5.8840 H   0  0  0  0  0
   -3.7660   -7.9786   -6.9506 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262884

>  <PubChem CID>
86579940

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>
(E)-3-(4-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c1-17-4-3-5-19(16-17)22(26)24-14-12-23(13-15-24)21(25)11-8-18-6-9-20(27-2)10-7-18/h3-11,16H,12-15H2,1-2H3/b11-8+

>  <InChI Key>
UTJGAMJRQCMZJM-DHZHZOJOSA-N

