652363
  -OEChem-05122415232D

 53 57  0     0  0  0  0  0  0999 V2000
    3.4782    2.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571   -1.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4141    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3926    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1539    0.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6429    2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2215   -0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2280    2.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8067    0.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3100    1.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
652363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAASIAAAA8QIAAAAAAAEABwAAAHgQYAAAADQjF2ASxAYMCAAisAyNyNACDAIEgCBBZqBk4BIgIIDqg3RGEIAhghgCoiAcYiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinyl]-3-(phenylmethyl)-2H-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2<I>H</I>-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(phenylmethyl)-5-[1-(2-thiophen-2-ylethanoyl)piperidin-4-yl]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N6O2S/c29-18(13-17-7-4-12-31-17)27-10-8-16(9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)14-15-5-2-1-3-6-15/h1-7,12,16,26H,8-11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
KWHVGLNKNYMHJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
434.15249514

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4)C(=O)CC5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4)C(=O)CC5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.15249514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  21  8
1  28  8
19  20  8
21  24  8
23  25  8
23  26  8
24  27  8
25  29  8
26  30  8
27  28  8
29  31  8
30  31  8
5  15  8
5  18  8
6  15  8
6  20  8
7  18  8
7  8  8
8  9  8
9  19  8

$$$$