132326905
  -OEChem-06192423302D

 24 25  0     0  0  0  0  0  0999 V2000
    3.7320   -2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    3.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAABYAWAAAAAAAAAAAAAAAAABgAAAHgAIAAAACCjBkgQ8gJMIAACqADF3VACQBAARggAYUCA4ZFAAQIBAQUAUhAgADgDAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-pyrazol-1-ylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1-pyrazolyl)-1-azetidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-pyrazol-1-ylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3-pyrazol-1-ylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-pyrazol-1-ylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-pyrazol-1-ylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N3O/c1-2-9(13)11-6-8(7-11)12-5-3-4-10-12/h2-5,8H,1,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
PTENPXRKKFVMJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
177.090211983

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
177.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CC(C1)N2C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CC(C1)N2C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
38.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.090211983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  11  8
3  4  8
3  9  8
4  11  8
9  10  8

$$$$
