208921
  -OEChem-05082405262D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -2.9239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    4.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  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 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAIIAAAADArBGiQ+wJMIAACiAjRnRACSBAAxhwAY2CAoZpgIYKLB09HUpAhgiADIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chlorophenyl)-4-[2-(1-methyl-4-pyrazolyl)ethyl]piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine

> <PUBCHEM_IUPAC_NAME>
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBFVWQJVMMIQFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
304.1454744

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
304.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)CCN2CCN(CC2)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)CCN2CCN(CC2)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
24.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.1454744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
18  20  8
19  20  8
4  16  8
4  5  8
5  17  8

$$$$