5771238
  -OEChem-04252413222D

 47 50  0     0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5771238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHAAIAAAADAjBHgQ3sJcIEACiAyZjZACShCsxgqAd2CA4ZJiIaCLA2dCUpAhoiALIyCcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-[(E)-cinnamyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-7-[4-[(<I>E</I>)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_NAME>
5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-[(E)-cinnamyl]piperazino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N6/c1-16-14-18(25-19(22-16)20-15-21-25)24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15H,9-13H2,1H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
HOSVWVPVFAXOIL-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
334.19059473

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N6

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)CC=CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)C/C=C/C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.19059473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  8
13  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  12  8
3  15  8
3  5  8
4  15  8
4  16  8
5  19  8
6  15  8
6  19  8

$$$$