132317487
  -OEChem-06192423292D

 30 31  0     1  0  0  0  0  0999 V2000
    4.5411    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6750   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAIAAAACBThggYsgBMIBACqADF3VACABAQRkgAYQAAYMEACQAAAQAAXAAAABgCQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(triazol-1-ylmethyl)morpholin-4-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(1-triazolylmethyl)-4-morpholinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(triazol-1-ylmethyl)morpholin-4-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[2-(triazol-1-ylmethyl)morpholin-4-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(1,2,3-triazol-1-ylmethyl)morpholin-4-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(triazol-1-ylmethyl)morpholino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O2/c1-2-10(15)13-5-6-16-9(7-13)8-14-4-3-11-12-14/h2-4,9H,1,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
UHGWZZIFNDKOCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
222.11167570

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCOC(C1)CN2C=CN=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCOC(C1)CN2C=CN=N2

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.11167570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  15  8
4  13  8
4  5  8
5  6  8
6  15  8
7  10  3

$$$$
