44211455
  -OEChem-05072408012D

 50 53  0     1  0  0  0  0  0999 V2000
    4.5981    0.4798    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  2  0  0  0  0
  4  6  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44211455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/kJcKEACiAjJnZACCgCsxAqAd+CA4ZJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-but-2-enyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-but-2-enyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-but-2-enyl]-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-but-2-enyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-but-2-enyl]-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-but-2-enyl]-(2-pyrimidyl)-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N7/c1-2-3-15-29(22-23-13-6-14-24-22)16-17-9-11-18(12-10-17)19-7-4-5-8-20(19)21-25-27-28-26-21/h2-14H,15-16H2,1H3,(H,25,26,27,28)/b3-2+

> <PUBCHEM_IUPAC_INCHIKEY>
YMOVQFYMRJAPKQ-NSCUHMNNSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
383.18584370

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N7

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/CN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.18584370

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  15  8
10  16  8
12  17  8
12  19  8
13  15  8
14  16  8
17  21  8
19  22  8
2  18  8
2  26  8
21  24  8
22  24  8
26  28  8
27  28  8
3  18  8
3  27  8
4  23  8
4  6  8
5  23  8
5  7  8
6  7  8
9  13  8
9  14  8

$$$$