170902951
  -OEChem-04242409472D

 49 51  0     1  0  0  0  0  0999 V2000
    8.8522    6.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    2.4064    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    2.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7676    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8100    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    5.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    2.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    5.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355    3.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    3.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177    6.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    4.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -5.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -5.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  3  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170902951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEEAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgJYAAABrC/hmEYwBoLABADoGyFyEAKSCAAgIAQaiIB+DLhOJqKEsR/HOCjk3hGYqheQ0OMOIgAAAAAAAABEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[5-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-3-yl]phenoxy]-N-prop-2-ynyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[5-(4-bromophenyl)-2-(2-chloro-1-oxoethyl)-3,4-dihydropyrazol-3-yl]phenoxy]-N-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[5-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-3-yl]phenoxy]-<I>N</I>-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[5-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-3-yl]phenoxy]-N-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[5-(4-bromophenyl)-2-(2-chloranylethanoyl)-3,4-dihydropyrazol-3-yl]phenoxy]-N-prop-2-ynyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[5-(4-bromophenyl)-2-(2-chloroacetyl)-2-pyrazolin-3-yl]phenoxy]-N-propargyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19BrClN3O3/c1-2-11-25-21(28)14-30-18-9-5-16(6-10-18)20-12-19(26-27(20)22(29)13-24)15-3-7-17(23)8-4-15/h1,3-10,20H,11-14H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FGJLZQWWDKBXBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
487.02983

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19BrClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
488.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC(=O)COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNC(=O)COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.02983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  14  8
12  15  8
13  19  8
13  20  8
14  17  8
15  18  8
17  21  8
18  21  8
19  23  8
20  24  8
23  25  8
24  25  8
9  12  3

$$$$
