867947
  -OEChem-05142400262D

 38 40  0     0  0  0  0  0  0999 V2000
    2.0000    1.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    3.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    4.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -1.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -2.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    0.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2963   -1.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
867947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADAiBngAz8JLIAACqAydydACSBAMlAgAfmCEwZNiIIHLA3dGEpQh4nQLIyacYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-aminophenyl)-(5-anilino-3-methyl-pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-aminophenyl)-(5-anilino-3-methyl-1-pyrazolyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-aminophenyl)-(5-anilino-3-methylpyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(4-aminophenyl)-(5-anilino-3-methylpyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-aminophenyl)-(3-methyl-5-phenylazanyl-pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl)-(5-anilino-3-methyl-pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JDUOKNQNDMXZTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
292.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)NC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)NC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)N

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
10  14  8
11  15  8
11  16  8
13  18  8
14  19  8
15  20  8
16  21  8
17  18  8
17  19  8
2  4  8
2  6  8
20  22  8
21  22  8
4  8  8
6  7  8
7  8  8

$$$$