
 CHEMBL595943

 40 42  0  0  0  0  0  0  0  0999 V2000
   -4.0457   -0.0128    3.0685 C   0  0  0  0  0
   -3.6754   -1.4673    3.3583 C   0  0  0  0  0
   -3.3564   -2.2270    2.0698 C   0  0  0  0  0
   -2.3341   -1.5164    1.2956 N   0  0  0  0  0
   -2.6913   -0.1413    0.9524 C   0  0  0  0  0
   -2.9760    0.6686    2.2138 C   0  0  0  0  0
   -0.9844   -1.8812    1.2332 C   0  0  0  0  0
   -0.0830   -1.0872    0.9707 O   0  0  0  0  0
   -0.5977   -3.2846    1.4613 C   0  0  0  0  0
    0.5348   -3.5713    2.2052 C   0  0  0  0  0
    0.9602   -4.8325    2.4836 N   0  0  0  0  0
    0.2519   -5.8638    1.9727 C   0  0  0  0  0
   -0.8815   -5.6507    1.1912 C   0  0  0  0  0
   -1.2980   -4.3521    0.9089 C   0  0  0  0  0
    0.6823   -7.1428    2.3275 N   0  0  0  0  0
    0.4661   -8.3988    1.7454 C   0  0  0  0  0
    0.4291   -9.5293    2.5729 C   0  0  0  0  0
    0.1215  -10.7906    2.0535 C   0  0  0  0  0
   -0.1399  -10.9328    0.6936 C   0  0  0  0  0
   -0.0821   -9.8282   -0.1498 C   0  0  0  0  0
    0.2202   -8.5696    0.3767 C   0  0  0  0  0
   -0.5418  -12.4779    0.0536 Cl  0  0  0  0  0
   -5.0080    0.0192    2.5432 H   0  0  0  0  0
   -4.1747    0.5319    4.0108 H   0  0  0  0  0
   -4.4958   -1.9629    3.8877 H   0  0  0  0  0
   -2.8005   -1.4900    4.0196 H   0  0  0  0  0
   -3.0458   -3.2351    2.3419 H   0  0  0  0  0
   -4.2489   -2.3080    1.4407 H   0  0  0  0  0
   -1.8980    0.3364    0.3676 H   0  0  0  0  0
   -3.5828   -0.1837    0.3164 H   0  0  0  0  0
   -2.0555    0.7699    2.8026 H   0  0  0  0  0
   -3.3040    1.6785    1.9440 H   0  0  0  0  0
    1.1498   -2.7765    2.6204 H   0  0  0  0  0
   -1.4698   -6.4843    0.8208 H   0  0  0  0  0
   -2.1666   -4.1860    0.2805 H   0  0  0  0  0
    1.4713   -7.0849    2.9623 H   0  0  0  0  0
    0.6042   -9.4267    3.6419 H   0  0  0  0  0
    0.0747  -11.6502    2.7171 H   0  0  0  0  0
   -0.2729   -9.9342   -1.2145 H   0  0  0  0  0
    0.2823   -7.7251   -0.3040 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595943

>  <PubChem CID>
1441201

>  <Formula>
C17H18ClN3O

>  <Molecular Weight>
315.801000

>  <IUPAC Name>
[6-(4-chloroanilino)pyridin-3-yl]-piperidin-1-ylmethanone

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(CC1)C(=O)C2=CN=C(C=C2)NC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CCN(CC1)C(=O)C2=CN=C(C=C2)NC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H18ClN3O/c18-14-5-7-15(8-6-14)20-16-9-4-13(12-19-16)17(22)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,19,20)

>  <InChI Key>
AGWSNYOZTIPZLY-UHFFFAOYSA-N

