
 CHEMBL341223

 52 56  0  0  0  0  0  0  0  0999 V2000
    7.2799    0.7189    2.1715 C   0  0  0  0  0
    6.6024    0.4476    0.8617 C   0  0  0  0  0
    6.4140    1.5066    0.0412 N   0  0  0  0  0
    5.8501    1.2974   -1.1587 C   0  0  0  0  0
    5.6980    2.3807   -2.0160 C   0  0  0  0  0
    5.1275    2.2457   -3.2840 C   0  0  0  0  0
    4.6872    1.0001   -3.7098 C   0  0  0  0  0
    4.8259   -0.1018   -2.8672 C   0  0  0  0  0
    5.4127    0.0286   -1.5863 C   0  0  0  0  0
    5.5938   -1.0551   -0.6993 C   0  0  0  0  0
    6.2391   -0.8463    0.5155 C   0  0  0  0  0
    5.1759   -2.2884   -1.1350 O   0  0  0  0  0
    4.7198   -3.2416   -0.1618 C   0  0  0  0  0
    3.2314   -3.4816   -0.4155 C   0  0  0  0  0
    5.5145   -4.5359   -0.2606 C   0  0  0  0  0
    5.4714   -5.4548    0.7956 C   0  0  0  0  0
    6.2521   -6.6159    0.7679 C   0  0  0  0  0
    7.0954   -6.9104   -0.3180 C   0  0  0  0  0
    7.0804   -6.0211   -1.4027 C   0  0  0  0  0
    6.3126   -4.8471   -1.3702 C   0  0  0  0  0
    7.9572   -8.1175   -0.2861 C   0  0  0  0  0
    7.3448   -9.3629   -0.0074 C   0  0  0  0  0
    8.0795  -10.5469    0.0948 C   0  0  0  0  0
    9.4525  -10.5250   -0.0956 C   0  0  0  0  0
   10.0842   -9.3201   -0.3961 C   0  0  0  0  0
    9.3604   -8.1098   -0.4906 C   0  0  0  0  0
   10.1308   -6.9019   -0.7741 C   0  0  0  0  0
   11.1946   -6.8719   -1.6019 N   0  0  0  0  0
   11.5393   -5.5813   -1.4990 N   0  0  0  0  0
   10.7981   -4.8387   -0.6728 N   0  0  0  0  0
    9.8940   -5.6795   -0.1899 N   0  0  0  0  0
    6.8332    0.1190    2.9711 H   0  0  0  0  0
    7.1732    1.7729    2.4486 H   0  0  0  0  0
    8.3453    0.4828    2.0975 H   0  0  0  0  0
    6.0417    3.3589   -1.6872 H   0  0  0  0  0
    5.0318    3.1133   -3.9314 H   0  0  0  0  0
    4.2416    0.8824   -4.6940 H   0  0  0  0  0
    4.4830   -1.0749   -3.2127 H   0  0  0  0  0
    6.4825   -1.6615    1.1863 H   0  0  0  0  0
    4.8085   -2.8638    0.8630 H   0  0  0  0  0
    3.0593   -3.8975   -1.4135 H   0  0  0  0  0
    2.6828   -2.5344   -0.3644 H   0  0  0  0  0
    2.8017   -4.1652    0.3244 H   0  0  0  0  0
    4.8471   -5.2649    1.6661 H   0  0  0  0  0
    6.2152   -7.2848    1.6259 H   0  0  0  0  0
    7.6960   -6.2127   -2.2794 H   0  0  0  0  0
    6.3696   -4.1656   -2.2170 H   0  0  0  0  0
    6.2661   -9.4159    0.1363 H   0  0  0  0  0
    7.5754  -11.4820    0.3254 H   0  0  0  0  0
   10.0343  -11.4391   -0.0111 H   0  0  0  0  0
   11.1640   -9.3207   -0.5423 H   0  0  0  0  0
   12.3225   -5.1876   -2.0127 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
  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
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 41  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
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL341223

>  <PubChem CID>
9909335

>  <Formula>
C25H21N5O

>  <Molecular Weight>
407.477000

>  <IUPAC Name>
2-methyl-4-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethoxy]quinoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)OC(C)C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)OC(C)C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

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

>  <InChI Key>
GSBQRUQGRWSSFO-UHFFFAOYSA-N

