9606557
  -OEChem-05181320182D

 43 45  0     0  0  0  0  0  0999 V2000
    8.5197    2.7491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    3.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007    4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940    5.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    4.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    4.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    6.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    5.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9606557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgBYAAABrAzhngYyhpBjBACqAzVzUACSDAAmIgQauSG2bPgMZrKE9duCvSDk2BEI65ec2KGOIAAAAAAAgABAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(2-bromophenyl)methyleneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(2-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(2-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(2-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-(2-bromobenzylidene)amino]-3-p-phenetyl-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17BrN4O2/c1-2-26-15-9-7-13(8-10-15)17-11-18(23-22-17)19(25)24-21-12-14-5-3-4-6-16(14)20/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12+

> <PUBCHEM_IUPAC_INCHIKEY>
DNUIZLUWRDGUNC-CIAFOILYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
412.053488

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.26788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN=CC3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.053488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
12  15  8
13  16  8
14  15  8
14  16  8
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8
4  11  8
4  5  8
5  9  8
8  12  8
8  13  8
9  10  8

$$$$