
 CHEMBL133120

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.8433    1.6040   -0.8954 C   0  0  0  0  0
    0.6303    2.5234   -0.7094 C   0  0  0  0  0
   -0.6182    1.7634   -0.9004 N   0  0  0  0  0
   -0.7360    0.5627   -0.0500 C   0  0  0  0  0
    0.5261   -0.3191   -0.1393 C   0  0  0  0  0
    1.7446    0.4827    0.0448 N   0  0  0  0  0
    2.3612    0.4800    1.2962 C   0  0  0  0  0
    1.9569   -0.2211    2.2207 O   0  0  0  0  0
    3.5384    1.4290    1.4531 C   0  0  0  0  0
    4.3399    1.2391    2.7535 C   0  0  0  0  0
    5.0735   -0.0941    2.9015 C   0  0  0  0  0
    5.4059   -0.5391    4.1936 C   0  0  0  0  0
    6.0700   -1.7519    4.3875 C   0  0  0  0  0
    6.4194   -2.5382    3.2932 C   0  0  0  0  0
    6.1097   -2.1088    2.0057 C   0  0  0  0  0
    5.4444   -0.8964    1.8108 C   0  0  0  0  0
    5.2693    2.4509    2.8976 C   0  0  0  0  0
    6.5192    2.5090    2.2595 C   0  0  0  0  0
    7.3146    3.6533    2.3503 C   0  0  0  0  0
    6.8684    4.7597    3.0687 C   0  0  0  0  0
    5.6282    4.7223    3.7012 C   0  0  0  0  0
    4.8334    3.5769    3.6171 C   0  0  0  0  0
   -1.7752    2.2917   -1.4646 C   0  0  0  0  0
   -2.9023    1.8565   -1.2469 O   0  0  0  0  0
   -1.6482    3.4225   -2.4163 C   0  0  0  0  0
   -2.4950    4.5220   -2.2831 C   0  0  0  0  0
   -2.3594    5.5942   -3.1656 C   0  0  0  0  0
   -1.4104    5.5867   -4.1758 N   0  0  0  0  0
   -0.6083    4.4665   -4.3196 C   0  0  0  0  0
   -0.7261    3.3725   -3.4644 C   0  0  0  0  0
   -1.2746    6.5800   -4.9490 O   0  0  0  0  0
    1.8520    1.1841   -1.9083 H   0  0  0  0  0
    2.7643    2.1745   -0.7697 H   0  0  0  0  0
    0.7035    3.3860   -1.3711 H   0  0  0  0  0
    0.6028    2.9174    0.3145 H   0  0  0  0  0
   -0.8845    0.9121    0.9788 H   0  0  0  0  0
   -1.6164   -0.0224   -0.3373 H   0  0  0  0  0
    0.4734   -1.1354    0.5879 H   0  0  0  0  0
    0.5910   -0.7687   -1.1376 H   0  0  0  0  0
    3.1133    2.4426    1.4452 H   0  0  0  0  0
    4.1987    1.3410    0.5827 H   0  0  0  0  0
    3.6177    1.2751    3.5831 H   0  0  0  0  0
    5.1410    0.0612    5.0630 H   0  0  0  0  0
    6.3087   -2.0828    5.3943 H   0  0  0  0  0
    6.9300   -3.4848    3.4443 H   0  0  0  0  0
    6.3818   -2.7218    1.1499 H   0  0  0  0  0
    5.2243   -0.6001    0.7910 H   0  0  0  0  0
    6.8895    1.6627    1.6860 H   0  0  0  0  0
    8.2835    3.6794    1.8580 H   0  0  0  0  0
    7.4881    5.6500    3.1361 H   0  0  0  0  0
    5.2782    5.5866    4.2592 H   0  0  0  0  0
    3.8639    3.5723    4.1116 H   0  0  0  0  0
   -3.2494    4.5503   -1.5009 H   0  0  0  0  0
   -2.9531    6.4957   -3.1433 H   0  0  0  0  0
    0.0895    4.5425   -5.1393 H   0  0  0  0  0
   -0.0969    2.4999   -3.6142 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  CHG  2  28   1  31  -1
M  END

>  <Chemical Name>
CHEMBL133120

>  <PubChem CID>
10070451

>  <Formula>
C25H25N3O3

>  <Molecular Weight>
415.493000

>  <IUPAC Name>
1-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-3,3-diphenylpropan-1-one

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=[N+](C=C4)[O-]

>  <Isomeric SMILES>
C1CN(CCN1C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=[N+](C=C4)[O-]

>  <InChI Std. ID>
InChI=1S/C25H25N3O3/c29-24(19-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)26-15-17-27(18-16-26)25(30)22-11-13-28(31)14-12-22/h1-14,23H,15-19H2

>  <InChI Key>
CRTRCRPUPFIBFJ-UHFFFAOYSA-N

