650085
  -OEChem-04252416562D

 53 57  0     0  0  0  0  0  0999 V2000
   12.3891    2.8051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.9128    1.1488    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
    7.0468    1.6488    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
    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
    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
    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
    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
    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
    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
   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 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAASIAAAA8QIAAAAAAAEABwAAAHgYYAAAADQrF2CSxAYMCAAisAyNyNACDAIEgDRBZqBk4BogIIDqh3xGEIAhghgCoiAcYiAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-chlorophenyl)methyl]-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-(2-chlorobenzyl)-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazolo[4,5-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN6O2S/c23-17-6-2-1-4-15(17)13-29-21-19(26-27-29)22(31)25-20(24-21)14-7-9-28(10-8-14)18(30)12-16-5-3-11-32-16/h1-6,11,14,27H,7-10,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
IUKGPINHGYNINN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
468.1135228

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.1135228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  20  8
2  22  8
2  29  8
20  21  8
22  25  8
24  26  8
24  27  8
25  28  8
26  30  8
27  31  8
28  29  8
30  32  8
31  32  8
6  16  8
6  19  8
7  16  8
7  21  8
8  19  8
8  9  8
9  10  8

$$$$