
 CHEMBL3416880

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.6019    1.3909   -0.0547 C   0  0  0  0  0
   -0.7761    1.3326    0.6424 C   0  0  0  0  0
   -1.4320    0.0428    0.3791 N   0  0  0  0  0
   -0.6082   -1.0922    0.8175 C   0  0  0  0  0
    0.7701   -1.0745    0.1206 C   0  0  0  0  0
    1.4324    0.2381    0.3644 N   0  0  0  0  0
    2.7909    0.2445   -0.0133 C   0  0  0  0  0
    3.2272    0.8608   -1.2003 C   0  0  0  0  0
    4.5762    0.8642   -1.5746 C   0  0  0  0  0
    5.5274    0.2466   -0.7709 C   0  0  0  0  0
    5.1309   -0.3709    0.4119 C   0  0  0  0  0
    3.7818   -0.3693    0.7903 C   0  0  0  0  0
    3.3969   -1.0970    2.3183 Cl  0  0  0  0  0
   -2.2125   -0.1659   -0.7655 C   0  0  0  0  0
   -2.1814   -1.2340   -1.3760 O   0  0  0  0  0
   -3.0771    0.9219   -1.2269 C   0  0  0  0  0
   -3.7644    1.8320   -0.4406 C   0  0  0  0  0
   -4.4763    2.6671   -1.2586 N   0  0  0  0  0
   -4.3064    2.3017   -2.5726 C   0  0  0  0  0
   -3.4506    1.1984   -2.5850 C   0  0  0  0  0
   -3.1329    0.6100   -3.8288 C   0  0  0  0  0
   -3.6729    1.1412   -5.0065 C   0  0  0  0  0
   -4.5165    2.2465   -4.9554 C   0  0  0  0  0
   -4.8519    2.8515   -3.7409 C   0  0  0  0  0
   -5.1672    2.8832   -6.4183 Cl  0  0  0  0  0
    0.4448    1.3767   -1.1405 H   0  0  0  0  0
    1.0943    2.3319    0.2174 H   0  0  0  0  0
   -1.3728    2.1793    0.3034 H   0  0  0  0  0
   -0.6554    1.4210    1.7289 H   0  0  0  0  0
   -0.4825   -1.0035    1.9034 H   0  0  0  0  0
   -1.1218   -2.0396    0.6215 H   0  0  0  0  0
    1.3638   -1.9101    0.5056 H   0  0  0  0  0
    0.6476   -1.2250   -0.9600 H   0  0  0  0  0
    2.5219    1.3394   -1.8726 H   0  0  0  0  0
    4.8785    1.3499   -2.4991 H   0  0  0  0  0
    6.5747    0.2497   -1.0612 H   0  0  0  0  0
    5.8768   -0.8438    1.0454 H   0  0  0  0  0
   -3.8113    1.9465    0.6347 H   0  0  0  0  0
   -5.0668    3.4263   -0.9465 H   0  0  0  0  0
   -2.4813   -0.2598   -3.8736 H   0  0  0  0  0
   -3.4295    0.6776   -5.9594 H   0  0  0  0  0
   -5.5160    3.7086   -3.7057 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 14  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  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416880

>  <PubChem CID>
16063234

>  <Formula>
C19H17Cl2N3O

>  <Molecular Weight>
374.265000

>  <IUPAC Name>
(6-chloro-1H-indol-3-yl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CNC4=C3C=CC(=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CNC4=C3C=CC(=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H17Cl2N3O/c20-13-5-6-14-15(12-22-17(14)11-13)19(25)24-9-7-23(8-10-24)18-4-2-1-3-16(18)21/h1-6,11-12,22H,7-10H2

>  <InChI Key>
ZDUAQXCLICAACJ-UHFFFAOYSA-N

