
 CHEMBL71327

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1933    0.5985   -1.8428 C   0  0  0  0  0
   -1.4075   -0.2831   -2.2402 C   0  0  0  0  0
   -0.9826   -1.6819   -2.4669 N   0  0  0  0  0
   -0.1821   -2.2479   -1.3681 C   0  0  0  0  0
    1.0014   -1.3120   -1.0257 C   0  0  0  0  0
    0.6247    0.0884   -0.7130 N   0  0  0  0  0
   -0.1134    0.2339    0.5491 C   0  0  0  0  0
    0.6894   -0.1638    1.7534 C   0  0  0  0  0
    0.2091   -0.9083    2.7633 C   0  0  0  0  0
    1.0013   -1.2894    3.9744 C   0  0  0  0  0
    1.9777   -2.2643    3.5680 N   0  0  0  0  0
    3.0527   -2.5723    4.3700 C   0  0  0  0  0
    3.2495   -2.0588    5.4646 O   0  0  0  0  0
    3.9786   -3.6138    3.8432 C   0  0  0  0  0
    4.7337   -4.3600    4.7557 C   0  0  0  0  0
    5.6116   -5.3440    4.2988 C   0  0  0  0  0
    5.7449   -5.5807    2.9312 C   0  0  0  0  0
    5.0089   -4.8288    2.0156 C   0  0  0  0  0
    4.1306   -3.8423    2.4684 C   0  0  0  0  0
   -1.8765   -2.4691   -3.2077 C   0  0  0  0  0
   -2.6119   -3.5978   -2.7636 C   0  0  0  0  0
   -3.4377   -4.3080   -3.6652 C   0  0  0  0  0
   -3.5605   -3.9065   -4.9964 C   0  0  0  0  0
   -2.8630   -2.7969   -5.4464 C   0  0  0  0  0
   -2.0347   -2.1007   -4.5654 C   0  0  0  0  0
   -4.3527   -5.7070   -3.1976 Cl  0  0  0  0  0
   -2.6089   -4.1046   -1.0985 Cl  0  0  0  0  0
    0.4670    0.6897   -2.7159 H   0  0  0  0  0
   -0.5364    1.6181   -1.6280 H   0  0  0  0  0
   -1.8555    0.1571   -3.1386 H   0  0  0  0  0
   -2.1731   -0.2568   -1.4553 H   0  0  0  0  0
   -0.7831   -2.3677   -0.4631 H   0  0  0  0  0
    0.2252   -3.2236   -1.6588 H   0  0  0  0  0
    1.5889   -1.7475   -0.2090 H   0  0  0  0  0
    1.6835   -1.2871   -1.8868 H   0  0  0  0  0
   -1.0658   -0.3078    0.5345 H   0  0  0  0  0
   -0.3583    1.2956    0.6829 H   0  0  0  0  0
    1.7168    0.1971    1.7917 H   0  0  0  0  0
   -0.8244   -1.2491    2.7431 H   0  0  0  0  0
    0.3532   -1.7468    4.7291 H   0  0  0  0  0
    1.4930   -0.4221    4.4274 H   0  0  0  0  0
    1.7379   -2.8822    2.8073 H   0  0  0  0  0
    4.6375   -4.1752    5.8237 H   0  0  0  0  0
    6.1950   -5.9224    5.0113 H   0  0  0  0  0
    6.4325   -6.3455    2.5782 H   0  0  0  0  0
    5.1285   -5.0034    0.9493 H   0  0  0  0  0
    3.5971   -3.2429    1.7361 H   0  0  0  0  0
   -4.1999   -4.4556   -5.6832 H   0  0  0  0  0
   -2.9490   -2.4766   -6.4817 H   0  0  0  0  0
   -1.4687   -1.2561   -4.9571 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>
CHEMBL71327

>  <PubChem CID>
10001256

>  <Formula>
C21H23Cl2N3O

>  <Molecular Weight>
404.335000

>  <IUPAC Name>
N-[(E)-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-SNAWJCMRSA-N

