
 CHEMBL304329

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.4032   -0.6406    2.2436 C   0  0  0  0  0
    2.9817   -0.0470    0.9684 C   0  0  0  0  0
    3.8054    1.2058    1.2600 C   0  0  0  0  0
    4.3511    1.8313   -0.0232 C   0  0  0  0  0
    5.0532    3.1181    0.3019 C   0  0  0  0  0
    4.4099    4.2472    0.3887 N   0  0  0  0  0
    5.3740    5.1528    0.7494 N   0  0  0  0  0
    6.6129    4.5232    0.8520 C   0  0  0  0  0
    7.6897    5.0443    1.0993 O   0  0  0  0  0
    6.3681    3.1983    0.5761 N   0  0  0  0  0
    7.3977    2.1778    0.5304 C   0  0  0  0  0
    8.0166    2.0178   -0.8427 C   0  0  0  0  0
    8.6522    3.0949   -1.4719 C   0  0  0  0  0
    9.2310    2.9485   -2.7354 C   0  0  0  0  0
    9.2242    1.7142   -3.4046 C   0  0  0  0  0
    8.6176    0.6288   -2.7533 C   0  0  0  0  0
    8.0108    0.7797   -1.4978 C   0  0  0  0  0
    9.8837    1.5790   -4.7247 C   0  0  0  0  0
   11.2341    1.9939   -4.8285 C   0  0  0  0  0
   11.9464    1.9137   -6.0266 C   0  0  0  0  0
   11.3327    1.4003   -7.1584 C   0  0  0  0  0
   10.0074    0.9724   -7.0869 C   0  0  0  0  0
    9.2645    1.0595   -5.8877 C   0  0  0  0  0
    7.8726    0.6170   -5.9326 C   0  0  0  0  0
    7.4339   -0.3964   -6.7048 N   0  0  0  0  0
    6.1289   -0.3782   -6.4029 N   0  0  0  0  0
    5.7397    0.5548   -5.5299 N   0  0  0  0  0
    6.8507    1.2115   -5.2272 N   0  0  0  0  0
    5.1422    6.5802    0.7734 C   0  0  0  0  0
    5.4092    7.2573   -0.5830 C   0  0  0  0  0
    4.2930    7.0466   -1.5910 C   0  0  0  0  0
    3.1537    7.8682   -1.5999 C   0  0  0  0  0
    2.1292    7.6557   -2.5238 C   0  0  0  0  0
    2.2210    6.6092   -3.4386 C   0  0  0  0  0
    3.3376    5.7761   -3.4318 C   0  0  0  0  0
    4.3692    5.9945   -2.5166 C   0  0  0  0  0
    5.6157    8.6638   -0.3797 O   0  0  0  0  0
    1.8182   -1.5369    2.0139 H   0  0  0  0  0
    1.7432    0.0751    2.7450 H   0  0  0  0  0
    3.1979   -0.9221    2.9421 H   0  0  0  0  0
    2.1608    0.1972    0.2842 H   0  0  0  0  0
    3.6075   -0.7970    0.4715 H   0  0  0  0  0
    4.6341    0.9580    1.9349 H   0  0  0  0  0
    3.1821    1.9375    1.7903 H   0  0  0  0  0
    3.5307    2.0526   -0.7162 H   0  0  0  0  0
    5.0309    1.1395   -0.5281 H   0  0  0  0  0
    6.9566    1.2299    0.8574 H   0  0  0  0  0
    8.1904    2.4356    1.2423 H   0  0  0  0  0
    8.7158    4.0661   -0.9865 H   0  0  0  0  0
    9.6989    3.8182   -3.1940 H   0  0  0  0  0
    8.6064   -0.3530   -3.2230 H   0  0  0  0  0
    7.5403   -0.0875   -1.0401 H   0  0  0  0  0
   11.7498    2.3850   -3.9512 H   0  0  0  0  0
   12.9798    2.2475   -6.0680 H   0  0  0  0  0
   11.8781    1.3323   -8.0964 H   0  0  0  0  0
    9.5414    0.5756   -7.9883 H   0  0  0  0  0
    5.4696   -1.0317   -6.8151 H   0  0  0  0  0
    5.8214    7.0075    1.5212 H   0  0  0  0  0
    4.1216    6.7679    1.1261 H   0  0  0  0  0
    6.3486    6.8824   -1.0082 H   0  0  0  0  0
    3.0565    8.6784   -0.8798 H   0  0  0  0  0
    1.2555    8.3018   -2.5223 H   0  0  0  0  0
    1.4181    6.4367   -4.1499 H   0  0  0  0  0
    3.4033    4.9481   -4.1328 H   0  0  0  0  0
    5.2247    5.3214   -2.5167 H   0  0  0  0  0
    5.5212    9.0868   -1.2512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 23  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
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 37  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304329

>  <PubChem CID>
23590373

>  <Formula>
C28H29N7O2

>  <Molecular Weight>
495.587000

>  <IUPAC Name>
5-butyl-2-(2-hydroxy-2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(C5=CC=CC=C5)O

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(C5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C28H29N7O2/c1-2-3-13-26-31-35(19-25(36)22-9-5-4-6-10-22)28(37)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-29-32-33-30-27/h4-12,14-17,25,36H,2-3,13,18-19H2,1H3,(H,29,30,32,33)

>  <InChI Key>
ALBYDBQPQVBCCO-UHFFFAOYSA-N

