
 SMR000005020

 62 66  0  0  0  0  0  0  0  0999 V2000
    5.3101    9.2461  -10.8992 C   0  0  0  0  0
    4.2733    8.5221  -10.2454 O   0  0  0  0  0
    4.3240    8.5146   -8.8796 C   0  0  0  0  0
    3.6076    7.4975   -8.2565 C   0  0  0  0  0
    3.6059    7.3731   -6.8588 C   0  0  0  0  0
    4.3030    8.2683   -6.0360 C   0  0  0  0  0
    4.9939    9.3003   -6.6950 C   0  0  0  0  0
    5.0063    9.4298   -8.0906 C   0  0  0  0  0
    4.3656    8.1385   -4.6511 N   0  0  0  0  0
    4.3307    9.3715   -3.8433 C   0  0  0  0  0
    4.3918    9.0894   -2.3262 C   0  0  0  0  0
    5.0947    7.8774   -1.8894 N   0  0  0  0  0
    4.6220    6.6938   -2.6331 C   0  0  0  0  0
    3.8683    6.9394   -3.9681 C   0  0  0  0  0
    6.5741    7.9460   -1.7381 C   0  0  0  0  0
    7.4475    7.9088   -3.0028 C   0  0  0  0  0
    7.6862    9.0662   -3.7675 C   0  0  0  0  0
    8.4814    9.0375   -4.9150 C   0  0  0  0  0
    9.0630    7.8463   -5.3253 C   0  0  0  0  0
    8.8690    6.6882   -4.5758 C   0  0  0  0  0
    8.0879    6.7136   -3.4114 C   0  0  0  0  0
    7.8814    5.6004   -2.6337 O   0  0  0  0  0
    8.8703    4.5803   -2.7005 C   0  0  0  0  0
    6.9663    9.0312   -0.7559 C   0  0  0  0  0
    7.3437   10.2755   -0.9996 N   0  0  0  0  0
    7.5388   10.8767    0.2157 N   0  0  0  0  0
    7.2669   10.0419    1.2052 N   0  0  0  0  0
    6.9121    8.8871    0.6076 N   0  0  0  0  0
    6.4653    7.7659    1.4032 C   0  0  0  0  0
    7.6014    6.8630    1.7058 C   0  0  0  0  0
    8.5796    6.8600    2.6795 C   0  0  0  0  0
    9.3916    5.7287    2.4256 C   0  0  0  0  0
    8.8569    5.1133    1.3191 C   0  0  0  0  0
    7.7647    5.7888    0.8809 O   0  0  0  0  0
    5.2322    9.0467  -11.9721 H   0  0  0  0  0
    6.2990    8.9096  -10.5681 H   0  0  0  0  0
    5.1914   10.3245  -10.7532 H   0  0  0  0  0
    3.0560    6.7807   -8.8588 H   0  0  0  0  0
    3.0292    6.5568   -6.4364 H   0  0  0  0  0
    5.5838   10.0163   -6.1317 H   0  0  0  0  0
    5.5641   10.2550   -8.5186 H   0  0  0  0  0
    3.4060    9.9234   -4.0568 H   0  0  0  0  0
    5.1611   10.0323   -4.0944 H   0  0  0  0  0
    4.7401    9.9851   -1.8005 H   0  0  0  0  0
    3.3535    8.9764   -1.9815 H   0  0  0  0  0
    5.4299    5.9824   -2.8229 H   0  0  0  0  0
    3.9385    6.1463   -1.9709 H   0  0  0  0  0
    4.0019    6.0365   -4.5747 H   0  0  0  0  0
    2.7949    7.0564   -3.7715 H   0  0  0  0  0
    6.8191    7.0260   -1.1969 H   0  0  0  0  0
    7.2608   10.0208   -3.4696 H   0  0  0  0  0
    8.6392    9.9475   -5.4873 H   0  0  0  0  0
    9.6687    7.8177   -6.2266 H   0  0  0  0  0
    9.3309    5.7736   -4.9316 H   0  0  0  0  0
    8.8005    4.0263   -3.6415 H   0  0  0  0  0
    8.6733    3.8738   -1.8884 H   0  0  0  0  0
    9.8764    4.9871   -2.5520 H   0  0  0  0  0
    5.6671    7.2474    0.8645 H   0  0  0  0  0
    6.0297    8.1622    2.3273 H   0  0  0  0  0
    8.6983    7.5921    3.4673 H   0  0  0  0  0
   10.2627    5.4041    2.9773 H   0  0  0  0  0
    9.1220    4.2334    0.7500 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
SMR000005020

>  <PubChem CID>
652718

>  <Formula>
C25H28N6O3

>  <Molecular Weight>
460.538000

>  <IUPAC Name>
1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(C3=CC=CC=C3OC)C4=NN=NN4CC5=CC=CO5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(C3=CC=CC=C3OC)C4=NN=NN4CC5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C25H28N6O3/c1-32-20-11-9-19(10-12-20)29-13-15-30(16-14-29)24(22-7-3-4-8-23(22)33-2)25-26-27-28-31(25)18-21-6-5-17-34-21/h3-12,17,24H,13-16,18H2,1-2H3

>  <InChI Key>
ACQAMJXRSMIQLI-UHFFFAOYSA-N

