54092187
  -OEChem-05052411212D

 38 41  0     0  0  0  0  0  0999 V2000
    2.8660    0.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  2  0  0  0  0
  2 18  2  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54092187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ9kJYKEACiAjJnZACCgCsxAqAd+CA4ZJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine

> <PUBCHEM_IUPAC_NAME>
2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N6/c1-2-5-16(18-21-23-24-22-18)15(4-1)14-8-6-13(7-9-14)12-17-19-10-3-11-20-17/h1-11H,12H2,(H,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MUQJLLWDJCDMNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
314.12799447

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N6

> <PUBCHEM_MOLECULAR_WEIGHT>
314.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4

> <PUBCHEM_CACTVS_TPSA>
80.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12799447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  22  8
10  17  8
12  14  8
13  15  8
16  19  8
17  21  8
19  21  8
2  18  8
2  23  8
22  24  8
23  24  8
3  20  8
3  5  8
4  20  8
4  6  8
5  6  8
7  12  8
7  13  8
8  10  8
8  16  8
9  14  8
9  15  8

$$$$