656734
  -OEChem-10191522462D

 42 45  0     0  0  0  0  0  0999 V2000
    3.2680   -1.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    1.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    1.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 20  2  0  0  0  0
 12 30  1  0  0  0  0
 13 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 25  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHAIIAAAADIrBGiQ8gJIIAACiAjBnRACSBAAxhwAYmCA4ZpgIIKLB01GEpAhgiADIiAcQgMAOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-chlorophenyl)-diphenylmethyl]pyrazole

> <PUBCHEM_IUPAC_NAME>
1-[(2-chlorophenyl)-diphenylmethyl]pyrazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H

> <PUBCHEM_IUPAC_INCHIKEY>
KBFUQFVFYYBHBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
344.108026

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.83678

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4

> <PUBCHEM_CACTVS_TPSA>
17.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.108026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
11  18  8
12  20  8
13  21  8
14  15  8
15  22  8
16  23  8
17  23  8
18  25  8
19  24  8
2  14  8
2  3  8
20  24  8
21  25  8
3  22  8
5  8  8
5  9  8
6  10  8
6  12  8
7  11  8
7  13  8
8  16  8
9  17  8

$$$$