
 CHEMBL3633721

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1497    0.7659    0.7504 C   0  0  0  0  0
    2.3620    0.7138   -0.1820 C   0  0  0  0  0
    2.0109    0.5369   -1.6492 C   0  0  0  0  0
    0.8797    1.1262   -2.2346 C   0  0  0  0  0
    0.6067    0.9526   -3.5938 C   0  0  0  0  0
    1.4663    0.2001   -4.3900 C   0  0  0  0  0
    2.6048   -0.3739   -3.8307 C   0  0  0  0  0
    2.8772   -0.2031   -2.4721 C   0  0  0  0  0
    3.1600    1.9158   -0.0118 N   0  0  0  0  0
    4.5351    1.8817    0.0632 C   0  0  0  0  0
    5.1908    0.8429    0.0329 O   0  0  0  0  0
    5.2114    3.2594    0.0741 C   0  0  0  0  0
    4.4630    4.2720    0.8140 N   0  0  0  0  0
    3.4934    5.0358    0.2068 C   0  0  0  0  0
    3.1807    4.8842   -0.9686 O   0  0  0  0  0
    2.7446    5.9956    1.0664 C   0  0  0  0  0
    1.4818    6.4223    0.6297 C   0  0  0  0  0
    0.7240    7.3024    1.4076 C   0  0  0  0  0
    1.2307    7.7612    2.6207 C   0  0  0  0  0
    2.4934    7.3602    3.0551 C   0  0  0  0  0
    3.2553    6.4811    2.2772 C   0  0  0  0  0
    0.2960    8.8343    3.5847 Cl  0  0  0  0  0
    1.4764    0.7762    1.7966 H   0  0  0  0  0
    0.5018   -0.1055    0.6074 H   0  0  0  0  0
    0.5495    1.6697    0.5991 H   0  0  0  0  0
    2.9561   -0.1536    0.1339 H   0  0  0  0  0
    0.1981    1.7345   -1.6464 H   0  0  0  0  0
   -0.2752    1.4116   -4.0324 H   0  0  0  0  0
    1.2553    0.0695   -5.4476 H   0  0  0  0  0
    3.2867   -0.9499   -4.4511 H   0  0  0  0  0
    3.7812   -0.6448   -2.0540 H   0  0  0  0  0
    2.7648    2.7793   -0.3732 H   0  0  0  0  0
    5.3631    3.5842   -0.9599 H   0  0  0  0  0
    6.1815    3.1628    0.5719 H   0  0  0  0  0
    4.4980    4.2147    1.8226 H   0  0  0  0  0
    1.0808    6.0682   -0.3198 H   0  0  0  0  0
   -0.2564    7.6200    1.0602 H   0  0  0  0  0
    2.8924    7.7329    3.9959 H   0  0  0  0  0
    4.2480    6.2084    2.6237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633721

>  <PubChem CID>
26532940

>  <Formula>
C17H17ClN2O2

>  <Molecular Weight>
316.785000

>  <IUPAC Name>
4-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C17H17ClN2O2/c1-12(13-5-3-2-4-6-13)20-16(21)11-19-17(22)14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

>  <InChI Key>
WTNCLLOKHJGKJW-LBPRGKRZSA-N

