2802444
  -OEChem-05142414312D

 45 48  0     1  0  0  0  0  0999 V2000
    7.5212    4.6374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.4014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4791    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -4.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -4.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -5.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  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  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 14 23  2  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2802444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgIIAAAADC7BmCYyxoIABACgAyRiQACSDAAhJwAYiAA+bpgMJqLFs5uEMChkyBHI6AeQwOAOJAAAAAAAAABIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-2-pyrazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOCARNSZIVOOID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
362.1185909

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
24.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.1185909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$