
 SMR000005041

 65 67  0  0  0  0  0  0  0  0999 V2000
    2.0006    2.1645    1.4707 C   0  0  0  0  0
    3.5248    2.1911    1.2941 C   0  0  0  0  0
    4.1846    1.4286    2.4549 C   0  0  0  0  0
    3.8890    1.5989   -0.0907 C   0  0  0  0  0
    5.3995    1.6101   -0.4264 C   0  0  0  0  0
    5.6182    0.9272   -1.7623 C   0  0  0  0  0
    5.5094    1.5203   -2.9669 N   0  0  0  0  0
    5.7484    0.5688   -3.8598 N   0  0  0  0  0
    5.9782   -0.5806   -3.2378 N   0  0  0  0  0
    5.8977   -0.3811   -1.9331 N   0  0  0  0  0
    6.0752   -1.4111   -0.9005 C   0  0  0  0  0
    6.3375   -2.7639   -1.4924 C   0  0  0  0  0
    5.4188   -3.6010   -2.1370 C   0  0  0  0  0
    5.9963   -4.8236   -2.5833 C   0  0  0  0  0
    7.3602   -4.9345   -2.2985 C   0  0  0  0  0
    7.7954   -3.5515   -1.4959 S   0  0  0  0  0
    6.0284    2.9585   -0.3094 N   0  0  0  0  0
    5.3990    4.0604   -1.0701 C   0  0  0  0  0
    5.9952    5.4022   -0.6056 C   0  0  0  0  0
    7.4638    5.4446   -0.7592 N   0  0  0  0  0
    8.0960    4.2755   -0.1016 C   0  0  0  0  0
    7.4823    2.9423   -0.5587 C   0  0  0  0  0
    7.8852    5.6628   -2.1599 C   0  0  0  0  0
    9.3702    5.9481   -2.2348 C   0  0  0  0  0
    9.8923    7.0651   -1.5590 C   0  0  0  0  0
   11.2614    7.3358   -1.5935 C   0  0  0  0  0
   12.1224    6.4973   -2.3006 C   0  0  0  0  0
   11.6201    5.3822   -2.9757 C   0  0  0  0  0
   10.2376    5.0949   -2.9504 C   0  0  0  0  0
    9.7173    4.0101   -3.5860 O   0  0  0  0  0
   10.4441    2.9801   -4.1428 C   0  0  0  0  0
   -0.7088   -1.6001    4.3505 Cl  0  0  0  0  0
    1.5097    2.7479    0.6625 H   0  0  0  0  0
    1.7158    2.6183    2.4435 H   0  0  0  0  0
    1.6188    1.1208    1.4391 H   0  0  0  0  0
    3.8540    3.2514    1.3416 H   0  0  0  0  0
    3.8881    0.3576    2.4404 H   0  0  0  0  0
    5.2897    1.5010    2.4074 H   0  0  0  0  0
    3.8739    1.8708    3.4255 H   0  0  0  0  0
    3.3353    2.1491   -0.8809 H   0  0  0  0  0
    3.5293    0.5457   -0.1291 H   0  0  0  0  0
    5.8735    0.9600    0.3327 H   0  0  0  0  0
    5.1755   -1.4734   -0.2496 H   0  0  0  0  0
    6.9426   -1.1171   -0.2742 H   0  0  0  0  0
    4.3724   -3.3557   -2.2705 H   0  0  0  0  0
    5.4345   -5.5948   -3.0957 H   0  0  0  0  0
    8.0061   -5.7663   -2.5505 H   0  0  0  0  0
    4.3112    4.1176   -0.8732 H   0  0  0  0  0
    5.5454    3.9308   -2.1614 H   0  0  0  0  0
    5.5174    6.2454   -1.1515 H   0  0  0  0  0
    5.7508    5.5377    0.4710 H   0  0  0  0  0
    7.9437    4.3676    0.9959 H   0  0  0  0  0
    9.1942    4.2636   -0.2670 H   0  0  0  0  0
    7.6949    2.7711   -1.6372 H   0  0  0  0  0
    7.9655    2.1234    0.0180 H   0  0  0  0  0
    7.3610    6.5508   -2.5777 H   0  0  0  0  0
    7.5967    4.7969   -2.7889 H   0  0  0  0  0
    9.2355    7.7215   -1.0014 H   0  0  0  0  0
   11.6562    8.1960   -1.0679 H   0  0  0  0  0
   13.1840    6.7097   -2.3238 H   0  0  0  0  0
   12.3117    4.7488   -3.5136 H   0  0  0  0  0
   11.1232    3.3565   -4.9362 H   0  0  0  0  0
   11.0215    2.4594   -3.3503 H   0  0  0  0  0
    9.7402    2.2541   -4.6003 H   0  0  0  0  0
   -0.1164   -0.6041    3.6092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
SMR000005041

>  <PubChem CID>
6603071

>  <Formula>
C23H33ClN6OS

>  <Molecular Weight>
477.068000

>  <IUPAC Name>
1-[(2-methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C1=NN=NN1CC2=CC=CS2)N3CCN(CC3)CC4=CC=CC=C4OC.Cl

>  <Isomeric SMILES>
CC(C)CC(C1=NN=NN1CC2=CC=CS2)N3CCN(CC3)CC4=CC=CC=C4OC.Cl

>  <InChI Std. ID>
InChI=1S/C23H32N6OS.ClH/c1-18(2)15-21(23-24-25-26-29(23)17-20-8-6-14-31-20)28-12-10-27(11-13-28)16-19-7-4-5-9-22(19)30-3;/h4-9,14,18,21H,10-13,15-17H2,1-3H3;1H

>  <InChI Key>
BPASMERXDNINHC-UHFFFAOYSA-N

