
 CHEMBL423370

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.8484    1.8958   -0.0873 C   0  0  0  0  0
    3.9158    0.7698   -0.4165 C   0  0  0  0  0
    2.6018    1.0733   -0.4831 N   0  0  0  0  0
    1.7272    0.1003   -0.7862 C   0  0  0  0  0
    0.3812    0.4346   -0.8443 C   0  0  0  0  0
   -0.6033   -0.5078   -1.1458 C   0  0  0  0  0
   -0.2383   -1.8221   -1.3941 C   0  0  0  0  0
    1.1078   -2.1850   -1.3418 C   0  0  0  0  0
    2.1148   -1.2355   -1.0424 C   0  0  0  0  0
    3.4993   -1.5332   -0.9820 C   0  0  0  0  0
    4.3985   -0.5060   -0.6650 C   0  0  0  0  0
    4.0620   -2.9214   -1.2066 C   0  0  0  0  0
    4.0955   -3.7352    0.0923 C   0  0  0  0  0
    4.7147   -5.0954   -0.1149 C   0  0  0  0  0
    6.1042   -5.2377   -0.1697 C   0  0  0  0  0
    6.6795   -6.4894   -0.4084 C   0  0  0  0  0
    5.8896   -7.6398   -0.5852 C   0  0  0  0  0
    4.4968   -7.4866   -0.4978 C   0  0  0  0  0
    3.9154   -6.2302   -0.2841 C   0  0  0  0  0
    6.5276   -8.9584   -0.8171 C   0  0  0  0  0
    7.5281   -9.3733    0.0948 C   0  0  0  0  0
    8.1956  -10.5928   -0.0358 C   0  0  0  0  0
    7.8722  -11.4455   -1.0793 C   0  0  0  0  0
    6.8817  -11.0750   -1.9867 C   0  0  0  0  0
    6.2041   -9.8386   -1.8794 C   0  0  0  0  0
    5.2057   -9.5411   -2.9037 C   0  0  0  0  0
    4.4148  -10.4744   -3.4690 N   0  0  0  0  0
    3.7225   -9.7129   -4.3265 N   0  0  0  0  0
    4.0296   -8.4137   -4.3387 N   0  0  0  0  0
    4.9933   -8.2907   -3.4366 N   0  0  0  0  0
    5.8468    1.5307    0.1734 H   0  0  0  0  0
    4.4649    2.4613    0.7681 H   0  0  0  0  0
    4.9362    2.5680   -0.9461 H   0  0  0  0  0
    0.0900    1.4641   -0.6480 H   0  0  0  0  0
   -1.6471   -0.2090   -1.1839 H   0  0  0  0  0
   -0.9957   -2.5654   -1.6300 H   0  0  0  0  0
    1.3601   -3.2227   -1.5411 H   0  0  0  0  0
    5.4647   -0.7047   -0.6074 H   0  0  0  0  0
    5.0760   -2.8303   -1.6202 H   0  0  0  0  0
    3.4967   -3.4463   -1.9857 H   0  0  0  0  0
    3.0831   -3.8476    0.5008 H   0  0  0  0  0
    4.6657   -3.2013    0.8644 H   0  0  0  0  0
    6.7522   -4.3744   -0.0364 H   0  0  0  0  0
    7.7645   -6.5584   -0.4627 H   0  0  0  0  0
    3.8418   -8.3479   -0.6105 H   0  0  0  0  0
    2.8312   -6.1493   -0.2544 H   0  0  0  0  0
    7.7914   -8.7343    0.9373 H   0  0  0  0  0
    8.9628  -10.8724    0.6817 H   0  0  0  0  0
    8.3853  -12.3971   -1.1905 H   0  0  0  0  0
    6.6414  -11.7578   -2.8010 H   0  0  0  0  0
    3.0070  -10.0985   -4.9361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  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 51  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL423370

>  <PubChem CID>
10410297

>  <Formula>
C25H21N5

>  <Molecular Weight>
391.478000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)CCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)CCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H21N5/c1-17-16-20(22-7-4-5-9-24(22)26-17)15-12-18-10-13-19(14-11-18)21-6-2-3-8-23(21)25-27-29-30-28-25/h2-11,13-14,16H,12,15H2,1H3,(H,27,28,29,30)

>  <InChI Key>
DGAUVFOPZGPEJU-UHFFFAOYSA-N

