
 CHEMBL128536

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.6386    0.6778    2.4109 C   0  0  0  0  0
    4.5222    1.8049    1.9503 C   0  0  0  0  0
    4.0224    2.8823    1.1942 C   0  0  0  0  0
    4.8820    3.9484    0.7918 C   0  0  0  0  0
    4.5166    5.1199    0.0751 C   0  0  0  0  0
    5.4365    6.1148   -0.2618 C   0  0  0  0  0
    6.7563    5.9724    0.1219 C   0  0  0  0  0
    7.1338    4.8431    0.8419 C   0  0  0  0  0
    6.2306    3.8422    1.1844 C   0  0  0  0  0
    6.7056    2.8287    1.9186 N   0  0  0  0  0
    5.8674    1.8462    2.3161 C   0  0  0  0  0
    6.4786    0.8192    3.2266 C   0  0  0  0  0
    2.6520    2.8984    1.0600 O   0  0  0  0  0
    2.1030    3.0382   -0.2541 C   0  0  0  0  0
    1.2821    4.3105   -0.3676 C   0  0  0  0  0
    0.8915    4.7707   -1.6294 C   0  0  0  0  0
    0.3212    6.0409   -1.7724 C   0  0  0  0  0
    0.1088    6.8818   -0.6644 C   0  0  0  0  0
    0.4176    6.3745    0.6043 C   0  0  0  0  0
    0.9914    5.1067    0.7516 C   0  0  0  0  0
   -0.4416    8.2440   -0.8474 C   0  0  0  0  0
   -1.6689    8.3658   -1.5395 C   0  0  0  0  0
   -2.2692    9.6030   -1.7741 C   0  0  0  0  0
   -1.6644   10.7609   -1.3094 C   0  0  0  0  0
   -0.4616   10.6757   -0.6110 C   0  0  0  0  0
    0.1689    9.4337   -0.3747 C   0  0  0  0  0
    1.4466    9.4684    0.3369 C   0  0  0  0  0
    1.7325   10.3503    1.3141 N   0  0  0  0  0
    2.9963    9.9991    1.5914 N   0  0  0  0  0
    3.5028    9.0086    0.8535 N   0  0  0  0  0
    2.5184    8.6594    0.0380 N   0  0  0  0  0
    3.3936    0.7976    3.4706 H   0  0  0  0  0
    4.1386   -0.2859    2.2650 H   0  0  0  0  0
    2.7046    0.6191    1.8442 H   0  0  0  0  0
    3.4996    5.3030   -0.2320 H   0  0  0  0  0
    5.1023    6.9953   -0.8055 H   0  0  0  0  0
    7.4831    6.7428   -0.1195 H   0  0  0  0  0
    8.1669    4.7452    1.1650 H   0  0  0  0  0
    6.4888   -0.1641    2.7488 H   0  0  0  0  0
    5.9229    0.7663    4.1683 H   0  0  0  0  0
    7.5124    1.0865    3.4721 H   0  0  0  0  0
    1.4366    2.1839   -0.4215 H   0  0  0  0  0
    2.8807    3.0059   -1.0279 H   0  0  0  0  0
    1.0791    4.1722   -2.5184 H   0  0  0  0  0
    0.0742    6.3889   -2.7740 H   0  0  0  0  0
    0.2546    6.9765    1.4954 H   0  0  0  0  0
    1.2782    4.7811    1.7502 H   0  0  0  0  0
   -2.1763    7.4708   -1.9004 H   0  0  0  0  0
   -3.2101    9.6565   -2.3155 H   0  0  0  0  0
   -2.1239   11.7293   -1.4872 H   0  0  0  0  0
   -0.0010   11.5967   -0.2548 H   0  0  0  0  0
    3.5425   10.4623    2.3125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
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 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL128536

>  <PubChem CID>
10094965

>  <Formula>
C25H21N5O

>  <Molecular Weight>
407.477000

>  <IUPAC Name>
2,3-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N=C1C)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N=C1C)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H21N5O/c1-16-17(2)26-23-10-6-5-9-22(23)24(16)31-15-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-14H,15H2,1-2H3,(H,27,28,29,30)

>  <InChI Key>
MUTYGHFAUOLEIC-UHFFFAOYSA-N

