
 CHEMBL3561800

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.2692    1.2939    0.3055 C   0  0  0  0  0
   -1.2315    1.2759    0.6668 C   0  0  0  0  0
   -1.8550    0.0354    0.1929 N   0  0  0  0  0
   -1.1782   -1.1759    0.6505 C   0  0  0  0  0
    0.3267   -1.1301    0.3078 C   0  0  0  0  0
    1.0510    0.1050    0.7511 N   0  0  0  0  0
    1.2125    0.0607    2.2263 C   0  0  0  0  0
    1.9127    1.2514    2.8536 C   0  0  0  0  0
    3.0868    1.7895    2.3068 C   0  0  0  0  0
    3.7276    2.8688    2.9233 C   0  0  0  0  0
    3.2113    3.4031    4.1021 C   0  0  0  0  0
    2.0605    2.8672    4.6724 C   0  0  0  0  0
    1.4158    1.7944    4.0519 C   0  0  0  0  0
    4.0033    4.7275    4.8630 Cl  0  0  0  0  0
   -2.6422   -0.0474   -0.9461 C   0  0  0  0  0
   -2.8144   -1.0794   -1.5861 O   0  0  0  0  0
   -3.3484    1.1981   -1.3312 C   0  0  0  0  0
   -3.4406    1.5380   -2.6247 C   0  0  0  0  0
   -4.1671    2.7146   -3.1275 C   0  0  0  0  0
   -4.4052    3.8570   -2.3500 C   0  0  0  0  0
   -5.1092    4.9450   -2.8748 C   0  0  0  0  0
   -5.5702    4.9107   -4.1882 C   0  0  0  0  0
   -5.3193    3.7937   -4.9807 C   0  0  0  0  0
   -4.6180    2.7052   -4.4548 C   0  0  0  0  0
    2.4430   -0.3423   -2.7559 C   0  0  0  0  0
    1.3641    0.1939   -2.9295 O   0  0  0  0  0
    3.0172   -0.4504   -1.5464 O   0  0  0  0  0
    0.3563    1.3480   -0.7867 H   0  0  0  0  0
    0.7234    2.2213    0.6704 H   0  0  0  0  0
   -1.7040    2.1612    0.2346 H   0  0  0  0  0
   -1.3728    1.3256    1.7516 H   0  0  0  0  0
   -1.3318   -1.2464    1.7326 H   0  0  0  0  0
   -1.6283   -2.0706    0.2080 H   0  0  0  0  0
    0.8272   -2.0189    0.7113 H   0  0  0  0  0
    0.4248   -1.2035   -0.7812 H   0  0  0  0  0
    1.8114   -0.8212    2.4893 H   0  0  0  0  0
    0.2421   -0.0671    2.7194 H   0  0  0  0  0
    3.5047    1.3733    1.3924 H   0  0  0  0  0
    4.6294    3.2835    2.4812 H   0  0  0  0  0
    1.6638    3.2740    5.5991 H   0  0  0  0  0
    0.5233    1.3810    4.5181 H   0  0  0  0  0
   -3.8122    1.7585   -0.5314 H   0  0  0  0  0
   -2.9784    0.9003   -3.3776 H   0  0  0  0  0
   -4.0463    3.9234   -1.3270 H   0  0  0  0  0
   -5.2958    5.8193   -2.2566 H   0  0  0  0  0
   -6.1208    5.7548   -4.5950 H   0  0  0  0  0
   -5.6714    3.7652   -6.0086 H   0  0  0  0  0
   -4.4382    1.8412   -5.0915 H   0  0  0  0  0
    3.0706   -0.7981   -3.5360 H   0  0  0  0  0
    2.3837   -0.0623   -0.8950 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561800

>  <PubChem CID>
71295869

>  <Formula>
C21H23ClN2O3

>  <Molecular Weight>
386.876000

>  <IUPAC Name>
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)C=CC3=CC=CC=C3.C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=CC=C3.C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O.CH2O2/c21-19-9-6-18(7-10-19)16-22-12-14-23(15-13-22)20(24)11-8-17-4-2-1-3-5-17;2-1-3/h1-11H,12-16H2;1H,(H,2,3)/b11-8+;

>  <InChI Key>
MSKKYQAPEQWBKY-YGCVIUNWSA-N

