
 CHEMBL71865

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.7296    1.0250   -0.4794 C   0  0  0  0  0
   -0.8075    1.1522   -0.3753 C   0  0  0  0  0
   -1.4675   -0.1122   -0.7772 N   0  0  0  0  0
   -0.9185   -1.3105   -0.1086 C   0  0  0  0  0
    0.6268   -1.3508   -0.2220 C   0  0  0  0  0
    1.3197   -0.1242    0.2492 N   0  0  0  0  0
    1.2256   -0.0011    1.7110 C   0  0  0  0  0
    2.0337    1.1500    2.2330 C   0  0  0  0  0
    1.5731    2.0743    3.0946 C   0  0  0  0  0
    2.3719    3.2603    3.5345 C   0  0  0  0  0
    2.1810    4.2728    2.5291 N   0  0  0  0  0
    2.8141    5.4924    2.6166 C   0  0  0  0  0
    3.4942    5.8432    3.5726 O   0  0  0  0  0
    2.6636    6.3625    1.4153 C   0  0  0  0  0
    3.7047    7.2336    1.0791 C   0  0  0  0  0
    3.6041    8.0337   -0.0611 C   0  0  0  0  0
    2.4617    7.9737   -0.8605 C   0  0  0  0  0
    1.4127    7.1210   -0.5193 C   0  0  0  0  0
    1.5092    6.3184    0.6189 C   0  0  0  0  0
   -2.8750    0.0202   -0.8218 C   0  0  0  0  0
   -3.5235    0.6027   -1.9434 C   0  0  0  0  0
   -4.9190    0.7754   -1.9492 C   0  0  0  0  0
   -5.6846    0.3671   -0.8554 C   0  0  0  0  0
   -5.0669   -0.2149    0.2453 C   0  0  0  0  0
   -3.6805   -0.3825    0.2605 C   0  0  0  0  0
   -5.7673    1.4955   -3.2756 Cl  0  0  0  0  0
   -2.5861    1.0682   -3.3370 Cl  0  0  0  0  0
    0.9960    0.9150   -1.5401 H   0  0  0  0  0
    1.1973    1.9659   -0.1672 H   0  0  0  0  0
   -1.1186    1.9804   -1.0226 H   0  0  0  0  0
   -1.0933    1.4187    0.6497 H   0  0  0  0  0
   -1.1885   -1.3341    0.9525 H   0  0  0  0  0
   -1.3268   -2.2132   -0.5790 H   0  0  0  0  0
    1.0103   -2.2260    0.3170 H   0  0  0  0  0
    0.8982   -1.5101   -1.2741 H   0  0  0  0  0
    1.6425   -0.9073    2.1680 H   0  0  0  0  0
    0.1879    0.0772    2.0541 H   0  0  0  0  0
    3.0486    1.2337    1.8475 H   0  0  0  0  0
    0.5632    2.0014    3.4907 H   0  0  0  0  0
    3.4397    3.0322    3.6178 H   0  0  0  0  0
    2.0248    3.6377    4.5019 H   0  0  0  0  0
    1.8996    3.9575    1.6109 H   0  0  0  0  0
    4.5986    7.2809    1.6973 H   0  0  0  0  0
    4.4172    8.7053   -0.3253 H   0  0  0  0  0
    2.3857    8.5996   -1.7467 H   0  0  0  0  0
    0.5177    7.0870   -1.1360 H   0  0  0  0  0
    0.6705    5.6805    0.8839 H   0  0  0  0  0
   -6.7638    0.5003   -0.8563 H   0  0  0  0  0
   -5.6608   -0.5322    1.0994 H   0  0  0  0  0
   -3.2402   -0.8143    1.1543 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 20  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 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71865

>  <PubChem CID>
9887463

>  <Formula>
C21H23Cl2N3O

>  <Molecular Weight>
404.335000

>  <IUPAC Name>
N-[(Z)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC=CCNC(=O)C2=CC=CC=C2)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1C/C=C\CNC(=O)C2=CC=CC=C2)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H23Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-10H,11-16H2,(H,24,27)/b5-4-

>  <InChI Key>
DHOCETPWLQILEE-PLNGDYQASA-N

