
 SMR000042447

 51 52  0  0  0  0  0  0  0  0999 V2000
    8.3030    3.5055    1.4282 C   0  0  0  0  0
    8.5048    2.3503    0.5361 N   0  0  0  0  0
    9.9278    2.2258    0.1690 C   0  0  0  0  0
   10.1326    1.0412   -0.7927 C   0  0  0  0  0
    9.3182    1.2191   -2.0180 N   0  0  0  0  0
    7.8930    1.3084   -1.6197 C   0  0  0  0  0
    7.6791    2.4984   -0.6739 C   0  0  0  0  0
    9.6017    0.1282   -2.9986 C   0  0  0  0  0
    8.8322    0.3070   -4.3443 C   0  0  0  0  0
    9.0268   -0.7874   -5.4637 C   0  0  0  0  0
    8.6179   -2.0699   -4.8307 C   0  0  0  0  0
    8.3224   -3.0766   -4.3430 N   0  0  0  0  0
    8.0688   -0.5427   -6.6718 C   0  0  0  0  0
    7.6291   -1.6296   -7.4747 C   0  0  0  0  0
    6.7111   -1.4338   -8.5151 C   0  0  0  0  0
    6.2267   -0.1581   -8.7942 C   0  0  0  0  0
    6.6670    0.9303   -8.0448 C   0  0  0  0  0
    7.5759    0.7481   -6.9948 C   0  0  0  0  0
   10.4853   -0.8609   -5.9717 C   0  0  0  0  0
   11.2498   -2.0552   -5.8974 C   0  0  0  0  0
   12.5629   -2.0973   -6.3713 C   0  0  0  0  0
   13.1467   -0.9605   -6.9236 C   0  0  0  0  0
   12.4165    0.2256   -7.0095 C   0  0  0  0  0
   11.0948    0.2791   -6.5428 C   0  0  0  0  0
    1.6871   -1.7037    2.6733 Cl  0  0  0  0  0
    8.6200    4.4549    0.9397 H   0  0  0  0  0
    8.8821    3.3753    2.3673 H   0  0  0  0  0
    7.2310    3.5951    1.7104 H   0  0  0  0  0
   10.5354    2.0527    1.0857 H   0  0  0  0  0
   10.2885    3.1594   -0.3193 H   0  0  0  0  0
    9.8467    0.0996   -0.2680 H   0  0  0  0  0
   11.2130    0.9840   -1.0463 H   0  0  0  0  0
    7.2400    1.5046   -2.4894 H   0  0  0  0  0
    7.5638    0.3670   -1.1226 H   0  0  0  0  0
    7.9379    3.4405   -1.2101 H   0  0  0  0  0
    6.6027    2.5397   -0.3930 H   0  0  0  0  0
    9.3733   -0.8587   -2.5406 H   0  0  0  0  0
   10.6883    0.1464   -3.2395 H   0  0  0  0  0
    9.1054    1.3103   -4.7234 H   0  0  0  0  0
    7.7462    0.2941   -4.1249 H   0  0  0  0  0
    7.9740   -2.6366   -7.2821 H   0  0  0  0  0
    6.3659   -2.2767   -9.1019 H   0  0  0  0  0
    5.5094   -0.0117   -9.5937 H   0  0  0  0  0
    6.2943    1.9215   -8.2719 H   0  0  0  0  0
    7.8793    1.6229   -6.4459 H   0  0  0  0  0
   10.8414   -2.9642   -5.4826 H   0  0  0  0  0
   13.1282   -3.0190   -6.3094 H   0  0  0  0  0
   14.1665   -1.0014   -7.2870 H   0  0  0  0  0
   12.8775    1.1053   -7.4407 H   0  0  0  0  0
   10.5513    1.2106   -6.6251 H   0  0  0  0  0
    1.6290   -0.3453    2.8823 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 19  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  3  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
SMR000042447

>  <PubChem CID>
6602812

>  <Formula>
C21H26ClN3

>  <Molecular Weight>
355.910000

>  <IUPAC Name>
4-(4-methylpiperazin-1-yl)-2,2-diphenylbutanenitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C21H25N3.ClH/c1-23-14-16-24(17-15-23)13-12-21(18-22,19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-11H,12-17H2,1H3;1H

>  <InChI Key>
ADGURVUKWMPYJH-UHFFFAOYSA-N

