
 SMR000004969

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0972    0.4845   -6.4391 C   0  0  0  0  0
    4.3236    0.5627   -5.5413 C   0  0  0  0  0
    3.9208    0.6386   -4.2226 O   0  0  0  0  0
    4.7517    0.7422   -3.1516 C   0  0  0  0  0
    4.2673    0.3580   -1.9012 C   0  0  0  0  0
    5.0902    0.3898   -0.7743 C   0  0  0  0  0
    6.4169    0.8616   -0.8659 C   0  0  0  0  0
    6.8935    1.2822   -2.1242 C   0  0  0  0  0
    6.0775    1.2056   -3.2591 C   0  0  0  0  0
    7.3647    0.8788    0.3427 C   0  0  0  0  0
    6.6664    1.3992    1.5939 C   0  0  0  0  0
    5.6526    0.7582    2.2105 N   0  0  0  0  0
    5.3705    1.4729    3.2886 N   0  0  0  0  0
    6.1848    2.5148    3.3533 N   0  0  0  0  0
    6.9944    2.4949    2.3120 N   0  0  0  0  0
    8.0567    3.4822    2.1046 C   0  0  0  0  0
    7.8461    4.3980    0.9208 C   0  0  0  0  0
    8.7962    5.4081    0.6912 C   0  0  0  0  0
    8.6415    6.3017   -0.3717 C   0  0  0  0  0
    7.5381    6.1939   -1.2199 C   0  0  0  0  0
    6.5854    5.1952   -1.0043 C   0  0  0  0  0
    6.7314    4.3022    0.0625 C   0  0  0  0  0
    7.9489   -0.4769    0.5852 N   0  0  0  0  0
    8.8580   -0.4619    1.7642 C   0  0  0  0  0
    9.4636   -1.8456    2.0141 C   0  0  0  0  0
   10.1640   -2.2657    0.8073 N   0  0  0  0  0
    9.3250   -2.3287   -0.3810 C   0  0  0  0  0
    8.7015   -0.9489   -0.6116 C   0  0  0  0  0
   11.5238   -2.5351    0.8437 C   0  0  0  0  0
   12.1145   -2.4420    1.9117 O   0  0  0  0  0
   12.3574   -2.9257   -0.3382 C   0  0  0  0  0
   13.7191   -3.1732   -0.2739 C   0  0  0  0  0
   14.1146   -3.4868   -1.5530 C   0  0  0  0  0
   12.9811   -3.4153   -2.3312 C   0  0  0  0  0
   11.9570   -3.0794   -1.5796 O   0  0  0  0  0
   -1.4773   -2.3607    2.7650 Cl  0  0  0  0  0
    3.4122    0.3685   -7.4971 H   0  0  0  0  0
    2.4662   -0.3847   -6.1546 H   0  0  0  0  0
    2.4983    1.4150   -6.3415 H   0  0  0  0  0
    4.9329   -0.3565   -5.6819 H   0  0  0  0  0
    4.9178    1.4545   -5.8335 H   0  0  0  0  0
    3.2479    0.0013   -1.8059 H   0  0  0  0  0
    4.6776    0.0458    0.1563 H   0  0  0  0  0
    7.9120    1.6319   -2.2317 H   0  0  0  0  0
    6.4872    1.5080   -4.2135 H   0  0  0  0  0
    8.2037    1.5721    0.1059 H   0  0  0  0  0
    8.1033    4.1335    3.0041 H   0  0  0  0  0
    9.0324    2.9534    2.0206 H   0  0  0  0  0
    9.6548    5.5066    1.3453 H   0  0  0  0  0
    9.3760    7.0790   -0.5349 H   0  0  0  0  0
    7.4197    6.8872   -2.0427 H   0  0  0  0  0
    5.7294    5.1160   -1.6613 H   0  0  0  0  0
    5.9716    3.5498    0.2108 H   0  0  0  0  0
    9.6815    0.2726    1.6084 H   0  0  0  0  0
    8.3083   -0.1823    2.6870 H   0  0  0  0  0
   10.1167   -1.7920    2.9109 H   0  0  0  0  0
    8.6510   -2.5714    2.2390 H   0  0  0  0  0
    8.5122   -3.0680   -0.2072 H   0  0  0  0  0
    9.8254   -2.6356   -1.3018 H   0  0  0  0  0
    9.5111   -0.2273   -0.8693 H   0  0  0  0  0
    8.0264   -1.0526   -1.4863 H   0  0  0  0  0
   14.3535   -3.1285    0.6019 H   0  0  0  0  0
   15.1144   -3.7368   -1.8815 H   0  0  0  0  0
   12.9251   -3.6014   -3.3952 H   0  0  0  0  0
   -0.2071   -2.8228    3.0206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 23  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
SMR000004969

>  <PubChem CID>
6602594

>  <Formula>
C26H29ClN6O3

>  <Molecular Weight>
509.007000

>  <IUPAC Name>
[4-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C(C2=NN=NN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)C5=CC=CO5.Cl

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C(C2=NN=NN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)C5=CC=CO5.Cl

>  <InChI Std. ID>
InChI=1S/C26H28N6O3.ClH/c1-2-34-22-12-10-21(11-13-22)24(25-27-28-29-32(25)19-20-7-4-3-5-8-20)30-14-16-31(17-15-30)26(33)23-9-6-18-35-23;/h3-13,18,24H,2,14-17,19H2,1H3;1H

>  <InChI Key>
AAXMDUFSNAUODX-UHFFFAOYSA-N

