
 CHEMBL130455

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.3779   -1.5335    4.6462 C   0  0  0  0  0
    2.4747   -1.0829    3.7299 C   0  0  0  0  0
    2.9841   -1.9566    2.7631 C   0  0  0  0  0
    4.0399   -1.5742    1.9015 C   0  0  0  0  0
    4.5862   -0.2832    2.0169 C   0  0  0  0  0
    4.0733    0.5716    2.9845 C   0  0  0  0  0
    3.0357    0.1870    3.8399 C   0  0  0  0  0
    5.5854    0.1541    1.2324 N   0  0  0  0  0
    6.0857   -0.6785    0.2933 C   0  0  0  0  0
    5.6280   -1.9782    0.1165 C   0  0  0  0  0
    4.5901   -2.4320    0.9239 C   0  0  0  0  0
    4.0225   -3.6786    0.8369 O   0  0  0  0  0
    4.6518   -4.6626    0.0186 C   0  0  0  0  0
    3.8327   -5.9352    0.0446 C   0  0  0  0  0
    3.7660   -6.7451   -1.0938 C   0  0  0  0  0
    2.9719   -7.8976   -1.1018 C   0  0  0  0  0
    2.2374   -8.2921    0.0306 C   0  0  0  0  0
    2.3675   -7.5117    1.1889 C   0  0  0  0  0
    3.1473   -6.3479    1.1949 C   0  0  0  0  0
    1.3780   -9.5001   -0.0157 C   0  0  0  0  0
    1.9646  -10.7118   -0.4532 C   0  0  0  0  0
    1.2342  -11.8982   -0.5465 C   0  0  0  0  0
   -0.1058  -11.9129   -0.1911 C   0  0  0  0  0
   -0.7102  -10.7409    0.2584 C   0  0  0  0  0
    0.0086   -9.5255    0.3471 C   0  0  0  0  0
   -0.7325   -8.3518    0.7954 C   0  0  0  0  0
   -1.6885   -8.3871    1.7443 N   0  0  0  0  0
   -2.0563   -7.0993    1.7602 N   0  0  0  0  0
   -1.4241   -6.2964    0.9001 N   0  0  0  0  0
   -0.5770   -7.0925    0.2634 N   0  0  0  0  0
    7.2039   -0.1490   -0.5539 C   0  0  0  0  0
    0.9506   -0.6925    5.2022 H   0  0  0  0  0
    1.7663   -2.2605    5.3660 H   0  0  0  0  0
    0.5670   -1.9949    4.0726 H   0  0  0  0  0
    2.5562   -2.9539    2.6755 H   0  0  0  0  0
    4.4978    1.5682    3.0779 H   0  0  0  0  0
    2.6751    0.8910    4.5859 H   0  0  0  0  0
    6.0794   -2.5931   -0.6509 H   0  0  0  0  0
    5.6591   -4.8808    0.3925 H   0  0  0  0  0
    4.7011   -4.3011   -1.0153 H   0  0  0  0  0
    4.3084   -6.4755   -1.9967 H   0  0  0  0  0
    2.9152   -8.4809   -2.0192 H   0  0  0  0  0
    1.8396   -7.7864    2.0995 H   0  0  0  0  0
    3.1921   -5.7498    2.1034 H   0  0  0  0  0
    3.0195  -10.7369   -0.7237 H   0  0  0  0  0
    1.7166  -12.8081   -0.8953 H   0  0  0  0  0
   -0.6838  -12.8310   -0.2620 H   0  0  0  0  0
   -1.7638  -10.7690    0.5320 H   0  0  0  0  0
   -2.7771   -6.7499    2.3838 H   0  0  0  0  0
    7.0323   -0.3830   -1.6099 H   0  0  0  0  0
    8.1545   -0.5893   -0.2378 H   0  0  0  0  0
    7.2786    0.9397   -0.4610 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  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 49  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL130455

>  <PubChem CID>
10343392

>  <Formula>
C25H21N5O

>  <Molecular Weight>
407.477000

>  <IUPAC Name>
2,6-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=CC2=C(C=C1)N=C(C=C2OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(C=C2OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C

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

>  <InChI Key>
DJHYAKMFKDRSGV-UHFFFAOYSA-N

