
 CHEMBL130858

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.1747    1.4455   -0.1378 C   0  0  0  0  0
    3.4574    0.4227   -1.1992 C   0  0  0  0  0
    3.0454    0.6559   -2.5155 C   0  0  0  0  0
    3.2943   -0.2790   -3.5314 C   0  0  0  0  0
    2.8820   -0.0268   -4.8507 C   0  0  0  0  0
    3.1241   -0.9505   -5.8671 C   0  0  0  0  0
    3.7837   -2.1385   -5.5772 C   0  0  0  0  0
    4.2016   -2.4012   -4.2714 C   0  0  0  0  0
    3.9680   -1.4853   -3.2218 C   0  0  0  0  0
    4.3693   -1.7274   -1.8843 C   0  0  0  0  0
    4.1116   -0.7756   -0.8897 C   0  0  0  0  0
    5.0557   -2.8980   -1.6575 O   0  0  0  0  0
    5.0212   -3.4316   -0.3363 C   0  0  0  0  0
    5.7920   -4.7298   -0.3380 C   0  0  0  0  0
    7.1898   -4.7198   -0.2706 C   0  0  0  0  0
    7.9202   -5.9151   -0.2967 C   0  0  0  0  0
    7.2818   -7.1642   -0.3586 C   0  0  0  0  0
    5.8738   -7.1542   -0.4316 C   0  0  0  0  0
    5.1397   -5.9603   -0.4383 C   0  0  0  0  0
    8.0399   -8.4458   -0.4152 C   0  0  0  0  0
    7.6380   -9.4064   -1.3770 C   0  0  0  0  0
    8.2871  -10.6353   -1.5287 C   0  0  0  0  0
    9.3775  -10.9408   -0.7326 C   0  0  0  0  0
    9.8120  -10.0170    0.2143 C   0  0  0  0  0
    9.1562   -8.7756    0.3938 C   0  0  0  0  0
    9.6942   -7.9078    1.4369 C   0  0  0  0  0
   11.0109   -7.7317    1.6537 N   0  0  0  0  0
   10.9700   -6.8970    2.7012 N   0  0  0  0  0
    9.7527   -6.5690    3.1430 N   0  0  0  0  0
    8.9191   -7.2219    2.3432 N   0  0  0  0  0
    3.7189    1.2256    0.7862 H   0  0  0  0  0
    2.1043    1.4639    0.0893 H   0  0  0  0  0
    3.4879    2.4394   -0.4745 H   0  0  0  0  0
    2.5299    1.5854   -2.7526 H   0  0  0  0  0
    2.3658    0.8983   -5.0980 H   0  0  0  0  0
    2.7984   -0.7411   -6.8820 H   0  0  0  0  0
    3.9756   -2.8638   -6.3634 H   0  0  0  0  0
    4.7169   -3.3385   -4.0681 H   0  0  0  0  0
    4.4349   -0.9317    0.1336 H   0  0  0  0  0
    3.9840   -3.6057   -0.0231 H   0  0  0  0  0
    5.4995   -2.7555    0.3816 H   0  0  0  0  0
    7.7255   -3.7746   -0.2075 H   0  0  0  0  0
    9.0053   -5.8484   -0.2708 H   0  0  0  0  0
    5.3225   -8.0909   -0.4924 H   0  0  0  0  0
    4.0561   -6.0043   -0.5247 H   0  0  0  0  0
    6.8057   -9.1912   -2.0455 H   0  0  0  0  0
    7.9405  -11.3427   -2.2768 H   0  0  0  0  0
    9.8935  -11.8907   -0.8459 H   0  0  0  0  0
   10.6733  -10.2704    0.8313 H   0  0  0  0  0
   11.8122   -6.5363    3.1382 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
  3 34  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 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  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 50  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL130858

>  <PubChem CID>
10000596

>  <Formula>
C25H20N4O

>  <Molecular Weight>
392.462000

>  <IUPAC Name>
5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=CC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H20N4O/c1-17-14-20-6-2-3-8-22(20)24(15-17)30-16-18-10-12-19(13-11-18)21-7-4-5-9-23(21)25-26-28-29-27-25/h2-15H,16H2,1H3,(H,26,27,28,29)

>  <InChI Key>
INSWKSDYMCULTE-UHFFFAOYSA-N

