
 CHEMBL1270227

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8294    1.3748   -0.3868 C   0  0  0  0  0
   -0.7231    1.3237   -0.3747 C   0  0  0  0  0
   -1.2060    0.0502   -0.9544 N   0  0  0  0  0
   -0.5866   -1.1393   -0.3463 C   0  0  0  0  0
    0.9541   -1.0230   -0.4156 C   0  0  0  0  0
    1.5265    0.1977    0.1992 N   0  0  0  0  0
    1.4295    0.2217    1.6759 C   0  0  0  0  0
    2.2059   -0.8993    2.3950 C   0  0  0  0  0
    3.6101   -0.9318    2.0310 N   0  0  0  0  0
    4.5735   -0.3247    2.8047 C   0  0  0  0  0
    4.3250    0.2434    3.8642 O   0  0  0  0  0
    5.9839   -0.4267    2.3327 C   0  0  0  0  0
    6.3240   -0.5592    0.9785 C   0  0  0  0  0
    7.6668   -0.6792    0.6056 C   0  0  0  0  0
    8.6595   -0.6571    1.5802 C   0  0  0  0  0
    8.3403   -0.5074    2.9236 C   0  0  0  0  0
    7.0014   -0.3873    3.3006 C   0  0  0  0  0
    9.9425   -0.7764    1.2157 F   0  0  0  0  0
   -2.5731    0.0148   -1.2452 C   0  0  0  0  0
   -3.0830    0.8609   -2.2452 C   0  0  0  0  0
   -4.4317    0.8318   -2.6158 C   0  0  0  0  0
   -5.2998   -0.0472   -1.9803 C   0  0  0  0  0
   -4.8283   -0.8915   -0.9813 C   0  0  0  0  0
   -3.4744   -0.8615   -0.6230 C   0  0  0  0  0
   -6.9570   -0.0985   -2.4364 Cl  0  0  0  0  0
    1.1581    1.4622   -1.4310 H   0  0  0  0  0
    1.1675    2.2959    0.1040 H   0  0  0  0  0
   -1.0909    2.1873   -0.9411 H   0  0  0  0  0
   -1.0948    1.4246    0.6530 H   0  0  0  0  0
   -0.9055   -1.2544    0.6966 H   0  0  0  0  0
   -0.8820   -2.0420   -0.8954 H   0  0  0  0  0
    1.4113   -1.9244    0.0046 H   0  0  0  0  0
    1.2499   -1.0244   -1.4740 H   0  0  0  0  0
    0.3866    0.1888    2.0105 H   0  0  0  0  0
    1.8441    1.1758    2.0271 H   0  0  0  0  0
    1.7884   -1.8831    2.1606 H   0  0  0  0  0
    2.1116   -0.7622    3.4781 H   0  0  0  0  0
    3.8390   -1.3273    1.1312 H   0  0  0  0  0
    5.5661   -0.5463    0.2009 H   0  0  0  0  0
    7.9460   -0.7830   -0.4387 H   0  0  0  0  0
    9.1300   -0.4852    3.6680 H   0  0  0  0  0
    6.7485   -0.2711    4.3532 H   0  0  0  0  0
   -2.4108    1.5294   -2.7786 H   0  0  0  0  0
   -4.7866    1.4859   -3.4069 H   0  0  0  0  0
   -5.5024   -1.5798   -0.4788 H   0  0  0  0  0
   -3.1463   -1.5333    0.1641 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
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 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270227

>  <PubChem CID>
42266988

>  <Formula>
C19H21ClFN3O

>  <Molecular Weight>
361.845000

>  <IUPAC Name>
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H21ClFN3O/c20-16-3-7-18(8-4-16)24-13-11-23(12-14-24)10-9-22-19(25)15-1-5-17(21)6-2-15/h1-8H,9-14H2,(H,22,25)

>  <InChI Key>
BCBKKIRKYIKLGY-UHFFFAOYSA-N

