49789486
  -OEChem-05221323062D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3262    5.4920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    3.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    3.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    4.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5492    1.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880    0.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066    0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208    1.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA6hniIyxpLjBACqAyVyUACSDAAnJwAYuSG3btgOZ7LF99uXvSjn3BXY6Ye8+K2OAGAAKAAIEAAAwABQABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-chloro-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(5-chloro-2-ethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(5-chloro-2-ethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-chloranyl-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-chloro-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN3O4/c1-4-28-18-8-5-12(21)9-14(18)16-11-17(24-23-16)20(25)22-15-7-6-13(26-2)10-19(15)27-3/h5-11H,4H2,1-3H3,(H,22,25)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NPKCIYZSCRKKBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
401.114234

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
401.8435

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.114234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  18  8
14  17  8
14  20  8
15  19  8
17  22  8
18  21  8
19  21  8
20  24  8
22  23  8
23  24  8
6  11  8
6  8  8
8  10  8
9  13  8
9  15  8

$$$$