
 SMR000032959

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8353    2.9666    2.1754 C   0  0  0  0  0
    2.3337    3.0836    1.9606 C   0  0  0  0  0
    2.6738    2.3235    0.8013 O   0  0  0  0  0
    4.0116    2.1434    0.5648 C   0  0  0  0  0
    4.4005    0.9847   -0.1186 C   0  0  0  0  0
    5.7492    0.7451   -0.4132 C   0  0  0  0  0
    6.7428    1.6666   -0.0468 C   0  0  0  0  0
    6.3370    2.8382    0.6141 C   0  0  0  0  0
    4.9906    3.0737    0.9181 C   0  0  0  0  0
    8.2219    1.4707   -0.3491 C   0  0  0  0  0
    8.6584    2.0714   -1.6976 C   0  0  0  0  0
    8.2947    1.1653   -2.8917 C   0  0  0  0  0
    8.5196   -0.2375   -2.5813 N   0  0  0  0  0
    8.6220   -0.7342   -1.3082 C   0  0  0  0  0
    8.5849   -2.0425   -1.3804 N   0  0  0  0  0
    8.3881   -2.3439   -2.7120 N   0  0  0  0  0
    8.2854   -1.2409   -3.4440 N   0  0  0  0  0
    8.6388    0.0800   -0.2292 N   0  0  0  0  0
    8.9800    1.5825   -4.1903 C   0  0  0  0  0
   10.3832    1.5173   -4.3717 C   0  0  0  0  0
   10.9561    1.8558   -5.6181 C   0  0  0  0  0
   10.1212    2.2926   -6.6544 C   0  0  0  0  0
    8.7421    2.3809   -6.4725 C   0  0  0  0  0
    8.1747    2.0269   -5.2533 C   0  0  0  0  0
   12.3117    1.7154   -5.7596 O   0  0  0  0  0
   12.8856    1.9537   -7.0379 C   0  0  0  0  0
   11.0751    1.0420   -3.2835 O   0  0  0  0  0
   12.4003    1.5197   -3.0852 C   0  0  0  0  0
    3.2404   -0.2000   -0.6102 Cl  0  0  0  0  0
    0.5239    3.5289    3.0603 H   0  0  0  0  0
    0.5412    1.9192    2.2988 H   0  0  0  0  0
    0.2922    3.3504    1.3051 H   0  0  0  0  0
    2.8588    2.6948    2.8412 H   0  0  0  0  0
    2.5830    4.1393    1.8111 H   0  0  0  0  0
    6.0050   -0.1794   -0.9257 H   0  0  0  0  0
    7.0717    3.5885    0.9047 H   0  0  0  0  0
    4.7349    4.0039    1.4154 H   0  0  0  0  0
    8.7731    2.0103    0.4333 H   0  0  0  0  0
    9.7435    2.2193   -1.6456 H   0  0  0  0  0
    8.2313    3.0720   -1.8436 H   0  0  0  0  0
    7.2071    1.2334   -3.0349 H   0  0  0  0  0
    8.4659   -0.3581    0.6725 H   0  0  0  0  0
   10.5121    2.5593   -7.6309 H   0  0  0  0  0
    8.1069    2.7067   -7.2927 H   0  0  0  0  0
    7.0926    2.0789   -5.1477 H   0  0  0  0  0
   13.9627    1.7777   -6.9573 H   0  0  0  0  0
   12.7444    2.9947   -7.3464 H   0  0  0  0  0
   12.4895    1.2587   -7.7854 H   0  0  0  0  0
   12.6295    1.4175   -2.0196 H   0  0  0  0  0
   12.5034    2.5804   -3.3386 H   0  0  0  0  0
   13.1184    0.9002   -3.6301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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 29  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
SMR000032959

>  <PubChem CID>
3243199

>  <Formula>
C20H22ClN5O3

>  <Molecular Weight>
415.878000

>  <IUPAC Name>
5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C2CC(N3C(=NN=N3)N2)C4=C(C(=CC=C4)OC)OC)Cl

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C2CC(N3C(=NN=N3)N2)C4=C(C(=CC=C4)OC)OC)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClN5O3/c1-4-29-17-9-8-12(10-14(17)21)15-11-16(26-20(22-15)23-24-25-26)13-6-5-7-18(27-2)19(13)28-3/h5-10,15-16H,4,11H2,1-3H3,(H,22,23,25)

>  <InChI Key>
AINBGVWINWHKGP-UHFFFAOYSA-N

