136555842
  -OEChem-06192423312D

 30 31  0     0  0  0  0  0  0999 V2000
    3.9538    3.9239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  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>
136555842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgIIAAAACCrBkiQsgJMIAACqADF3VACQBAARgQAYUCAoRFAAAIJAwUBEhAgADgDAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-chloropyrazol-1-yl)-1-piperidyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-chloro-1-pyrazolyl)-1-piperidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-chloranylpyrazol-1-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-chloropyrazol-1-yl)piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14ClN3O/c1-2-11(16)14-5-3-10(4-6-14)15-8-9(12)7-13-15/h2,7-8,10H,1,3-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
FATIFXOABQBNAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
239.0825398

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
239.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC(CC1)N2C=C(C=N2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC(CC1)N2C=C(C=N2)Cl

> <PUBCHEM_CACTVS_TPSA>
38.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.0825398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  13  8
13  14  8
4  12  8
4  5  8
5  14  8

$$$$
