
 CHEMBL3561640

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.0643    0.7879   -1.1354 C   0  0  0  0  0
   -1.4327    0.4852   -1.3018 C   0  0  0  0  0
   -1.7978   -0.9209   -1.0994 N   0  0  0  0  0
   -1.0307   -1.6742   -0.1001 C   0  0  0  0  0
    0.4507   -1.2643    0.0119 C   0  0  0  0  0
    0.7080    0.1991    0.0686 N   0  0  0  0  0
    0.1632    0.7499    1.3324 C   0  0  0  0  0
    0.3654    2.2395    1.5136 C   0  0  0  0  0
    1.6530    2.7971    1.5476 C   0  0  0  0  0
    1.8236    4.1691    1.7415 C   0  0  0  0  0
    0.7101    4.9830    1.9107 C   0  0  0  0  0
   -0.5731    4.4524    1.8878 C   0  0  0  0  0
   -0.7465    3.0823    1.6894 C   0  0  0  0  0
    0.8759    6.2979    2.1045 F   0  0  0  0  0
   -3.0804   -1.2703   -1.5177 C   0  0  0  0  0
   -3.7421   -0.5679   -2.2803 O   0  0  0  0  0
   -3.6702   -2.5115   -0.9485 C   0  0  0  0  0
   -4.8790   -2.9326   -1.3490 C   0  0  0  0  0
   -5.4979   -4.0866   -0.7015 C   0  0  0  0  0
   -5.2116   -5.3851   -1.1331 C   0  0  0  0  0
   -5.7617   -6.4808   -0.4653 C   0  0  0  0  0
   -6.5954   -6.2826    0.6354 C   0  0  0  0  0
   -6.8851   -4.9893    1.0679 C   0  0  0  0  0
   -6.3377   -3.8926    0.4011 C   0  0  0  0  0
    3.8793   -0.2505   -1.4333 C   0  0  0  0  0
    3.1058   -0.7547   -2.2262 O   0  0  0  0  0
    3.4848    0.3392   -0.2938 O   0  0  0  0  0
    0.5911    0.3965   -2.0158 H   0  0  0  0  0
    0.2291    1.8709   -1.1697 H   0  0  0  0  0
   -1.7484    0.8015   -2.3030 H   0  0  0  0  0
   -2.0181    1.0726   -0.5844 H   0  0  0  0  0
   -1.5362   -1.5475    0.8642 H   0  0  0  0  0
   -1.0674   -2.7387   -0.3553 H   0  0  0  0  0
    0.9031   -1.7559    0.8822 H   0  0  0  0  0
    0.9833   -1.6680   -0.8584 H   0  0  0  0  0
    0.6673    0.2601    2.1766 H   0  0  0  0  0
   -0.9023    0.5208    1.4488 H   0  0  0  0  0
    2.5298    2.1650    1.4263 H   0  0  0  0  0
    2.8168    4.6057    1.7653 H   0  0  0  0  0
   -1.4280    5.1062    2.0279 H   0  0  0  0  0
   -1.7562    2.6767    1.6788 H   0  0  0  0  0
   -3.1563   -3.0385   -0.1589 H   0  0  0  0  0
   -5.4532   -2.4213   -2.1167 H   0  0  0  0  0
   -4.5574   -5.5505   -1.9858 H   0  0  0  0  0
   -5.5370   -7.4896   -0.8018 H   0  0  0  0  0
   -7.0198   -7.1369    1.1567 H   0  0  0  0  0
   -7.5337   -4.8338    1.9260 H   0  0  0  0  0
   -6.5632   -2.8874    0.7503 H   0  0  0  0  0
    4.9742   -0.2138   -1.5335 H   0  0  0  0  0
    2.4934    0.2828   -0.2732 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>
CHEMBL3561640

>  <PubChem CID>
71295872

>  <Formula>
C21H23FN2O3

>  <Molecular Weight>
370.424000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H21FN2O.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>
XPFWRCMFFNNJDZ-YGCVIUNWSA-N

