
 CHEMBL2112905

 56 56  0  0  0  0  0  0  0  0999 V2000
   -0.3423    1.0978    2.1832 C   0  0  0  0  0
    0.3631    1.3127    0.8750 C   0  0  0  0  0
    1.5867    1.9952    0.8262 C   0  0  0  0  0
    2.2377    2.1931   -0.4178 C   0  0  0  0  0
    1.6392    1.7013   -1.5426 N   0  0  0  0  0
    0.4549    1.0363   -1.5148 C   0  0  0  0  0
   -0.2040    0.8307   -0.3060 C   0  0  0  0  0
    3.5001    2.8896   -0.5381 N   0  0  0  0  0
    4.1029    3.1172   -1.8476 C   0  0  0  0  0
    4.2882    4.6331   -2.0482 C   0  0  0  0  0
    5.0505    5.2509   -0.9354 N   0  0  0  0  0
    4.3844    4.9591    0.3596 C   0  0  0  0  0
    4.2283    3.4514    0.5944 C   0  0  0  0  0
    6.4982    4.9187   -0.9884 C   0  0  0  0  0
    7.3284    5.7906   -0.0237 C   0  0  0  0  0
    8.7479    5.4789   -0.0715 N   0  0  0  0  0
    9.5302    5.7338   -1.1644 C   0  0  0  0  0
    9.0239    6.2293   -2.1622 O   0  0  0  0  0
   11.0091    5.4516   -1.1725 C   0  0  0  0  0
   11.6971    4.9379   -0.0466 C   0  0  0  0  0
   13.0892    4.7038   -0.0961 C   0  0  0  0  0
   13.7886    4.9800   -1.2733 C   0  0  0  0  0
   13.1233    5.4838   -2.3889 C   0  0  0  0  0
   11.7486    5.7197   -2.3425 C   0  0  0  0  0
   13.7834    4.2191    0.9691 O   0  0  0  0  0
   13.2439    3.9104    2.2020 C   0  0  0  0  0
    2.0023    3.3380   -5.4317 Cl  0  0  0  0  0
    1.8757   -2.7847    2.5921 Cl  0  0  0  0  0
    0.2238    1.5353    3.0334 H   0  0  0  0  0
   -0.4631    0.0099    2.3685 H   0  0  0  0  0
   -1.3437    1.5758    2.1500 H   0  0  0  0  0
    1.9894    2.3510    1.7551 H   0  0  0  0  0
    0.0237    0.6668   -2.4355 H   0  0  0  0  0
   -1.1484    0.3010   -0.2880 H   0  0  0  0  0
    3.4952    2.7155   -2.6839 H   0  0  0  0  0
    5.0886    2.6087   -1.8892 H   0  0  0  0  0
    4.7789    4.8355   -3.0248 H   0  0  0  0  0
    3.2813    5.1049   -2.0939 H   0  0  0  0  0
    4.9052    5.4311    1.2121 H   0  0  0  0  0
    3.3690    5.4140    0.3495 H   0  0  0  0  0
    5.2236    2.9660    0.6688 H   0  0  0  0  0
    3.7543    3.3079    1.5730 H   0  0  0  0  0
    6.8620    5.1035   -2.0201 H   0  0  0  0  0
    6.6813    3.8483   -0.7650 H   0  0  0  0  0
    6.9968    5.5961    1.0142 H   0  0  0  0  0
    7.1723    6.8698   -0.2383 H   0  0  0  0  0
    9.1580    5.0866    0.7827 H   0  0  0  0  0
   11.1771    4.7227    0.8675 H   0  0  0  0  0
   14.8560    4.8047   -1.3214 H   0  0  0  0  0
   13.6761    5.6957   -3.2950 H   0  0  0  0  0
   11.2615    6.1147   -3.2251 H   0  0  0  0  0
   14.0506    3.5432    2.8686 H   0  0  0  0  0
   12.4803    3.1100    2.0995 H   0  0  0  0  0
   12.7927    4.8153    2.6628 H   0  0  0  0  0
    0.9838    3.1558   -4.5254 H   0  0  0  0  0
    0.6617   -3.4158    2.7353 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112905

>  <PubChem CID>
71449110

>  <Formula>
C20H28Cl2N4O2

>  <Molecular Weight>
427.370000

>  <IUPAC Name>
3-methoxy-N-[2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl]benzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC=C1)N2CCN(CC2)CCNC(=O)C3=CC(=CC=C3)OC.Cl.Cl

>  <Isomeric SMILES>
CC1=CC(=NC=C1)N2CCN(CC2)CCNC(=O)C3=CC(=CC=C3)OC.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H26N4O2.2ClH/c1-16-6-7-21-19(14-16)24-12-10-23(11-13-24)9-8-22-20(25)17-4-3-5-18(15-17)26-2;;/h3-7,14-15H,8-13H2,1-2H3,(H,22,25);2*1H

>  <InChI Key>
CRCRPVGVFIWNEN-UHFFFAOYSA-N

