
 CHEMBL2237609

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.7411    0.2957    3.3804 C   0  0  0  0  0
    2.9013    0.8181    1.9620 C   0  0  0  0  0
    4.1602    1.6733    1.8123 C   0  0  0  0  0
    4.3092    2.1818    0.3775 C   0  0  0  0  0
    5.4778    3.0935    0.2372 C   0  0  0  0  0
    5.4365    4.4074    0.3599 N   0  0  0  0  0
    6.7080    4.8975    0.1872 N   0  0  0  0  0
    7.4973    3.8772   -0.0544 C   0  0  0  0  0
    6.7644    2.7201   -0.0743 N   0  0  0  0  0
    7.2522    1.4162   -0.4936 C   0  0  0  0  0
    7.1764    1.3057   -1.9996 C   0  0  0  0  0
    8.1410    1.9347   -2.7949 C   0  0  0  0  0
    7.9365    2.0854   -4.1643 C   0  0  0  0  0
    6.7695    1.6078   -4.7676 C   0  0  0  0  0
    5.8901    0.8375   -4.0126 C   0  0  0  0  0
    6.0837    0.6996   -2.6324 C   0  0  0  0  0
    6.5687    1.9928   -6.0994 N   0  0  0  0  0
    5.4690    2.0703   -6.9133 C   0  0  0  0  0
    5.6353    2.3975   -8.0913 O   0  0  0  0  0
    4.0869    1.7753   -6.4890 C   0  0  0  0  0
    3.4272    0.8180   -7.2872 C   0  0  0  0  0
    2.0960    0.4841   -7.0510 C   0  0  0  0  0
    1.4069    1.1061   -6.0177 C   0  0  0  0  0
    2.0484    2.0651   -5.2269 C   0  0  0  0  0
    3.3920    2.4302   -5.4562 C   0  0  0  0  0
    3.9786    3.4606   -4.6069 C   0  0  0  0  0
    3.6770    3.6109   -3.3009 N   0  0  0  0  0
    4.5069    4.6214   -2.9777 N   0  0  0  0  0
    5.2339    5.1165   -3.9881 N   0  0  0  0  0
    4.9023    4.3786   -5.0395 N   0  0  0  0  0
    8.8041    3.9132   -0.2985 O   0  0  0  0  0
    9.3144    5.1853   -0.7109 C   0  0  0  0  0
    9.9858    5.9033    0.4579 C   0  0  0  0  0
   10.6487    7.1826    0.0116 C   0  0  0  0  0
    9.9349    8.3879    0.0191 C   0  0  0  0  0
   10.5318    9.5661   -0.4328 C   0  0  0  0  0
   11.8443    9.5498   -0.9007 C   0  0  0  0  0
   12.5623    8.3555   -0.9160 C   0  0  0  0  0
   11.9678    7.1760   -0.4629 C   0  0  0  0  0
    1.8268   -0.3006    3.4625 H   0  0  0  0  0
    2.6742    1.1198    4.0977 H   0  0  0  0  0
    3.5870   -0.3392    3.6625 H   0  0  0  0  0
    2.0176    1.4106    1.6971 H   0  0  0  0  0
    2.9423   -0.0301    1.2688 H   0  0  0  0  0
    5.0430    1.0852    2.0936 H   0  0  0  0  0
    4.1120    2.5215    2.5072 H   0  0  0  0  0
    3.4058    2.7337    0.0897 H   0  0  0  0  0
    4.3840    1.3369   -0.3115 H   0  0  0  0  0
    6.6553    0.6424   -0.0003 H   0  0  0  0  0
    8.2839    1.3013   -0.1419 H   0  0  0  0  0
    9.0257    2.3847   -2.3505 H   0  0  0  0  0
    8.6626    2.6597   -4.7358 H   0  0  0  0  0
    5.0243    0.3591   -4.4564 H   0  0  0  0  0
    5.3374    0.1561   -2.0578 H   0  0  0  0  0
    7.3636    2.4216   -6.5636 H   0  0  0  0  0
    3.9564    0.3447   -8.1140 H   0  0  0  0  0
    1.5976   -0.2468   -7.6830 H   0  0  0  0  0
    0.3634    0.8602   -5.8340 H   0  0  0  0  0
    1.4804    2.5502   -4.4340 H   0  0  0  0  0
    4.5869    4.9852   -2.0277 H   0  0  0  0  0
    8.5482    5.8088   -1.1911 H   0  0  0  0  0
   10.0597    4.9771   -1.4885 H   0  0  0  0  0
   10.7275    5.2432    0.9263 H   0  0  0  0  0
    9.2540    6.1111    1.2483 H   0  0  0  0  0
    8.9060    8.4151    0.3728 H   0  0  0  0  0
    9.9696   10.4963   -0.4238 H   0  0  0  0  0
   12.3059   10.4674   -1.2558 H   0  0  0  0  0
   13.5847    8.3423   -1.2842 H   0  0  0  0  0
   12.5403    6.2516   -0.4874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2237609

>  <PubChem CID>
76315369

>  <Formula>
C29H30N8O2

>  <Molecular Weight>
522.613000

>  <IUPAC Name>
N-[4-[[3-butyl-5-(2-phenylethoxy)-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)OCCC5=CC=CC=C5

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)OCCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H30N8O2/c1-2-3-13-26-31-34-29(39-19-18-21-9-5-4-6-10-21)37(26)20-22-14-16-23(17-15-22)30-28(38)25-12-8-7-11-24(25)27-32-35-36-33-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,38)(H,32,33,35,36)

>  <InChI Key>
ANMOOVWZHUIRCD-UHFFFAOYSA-N

