4459916
  -OEChem-05261304542D

 58 61  0     0  0  0  0  0  0999 V2000
    9.1643   -0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -3.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6912   -4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    5.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    5.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783    5.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    3.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    4.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    4.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    4.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783    4.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    3.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -1.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428   -1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.8313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -4.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848   -2.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -3.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -5.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887   -3.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -5.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4459916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAYAAAADgjBngQ+wJLIAACqAzV3VACSBCA1ggAYmKEoZNgIIPLA1dGEpQhgjgDIyYcYiMCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tert-butyl-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-tert-butyl-N-[(1,3-diphenyl-4-pyrazolyl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-tert-butyl-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-tert-butyl-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butyl-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O/c1-27(2,3)23-16-14-21(15-17-23)26(31)28-18-22-19-30(24-12-8-5-9-13-24)29-25(22)20-10-6-4-7-11-20/h4-17,19H,18H2,1-3H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
XZQUDSJRVABXRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
409.215412

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.52278

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NCC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NCC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.215412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  13  8
12  14  8
15  17  8
15  19  8
20  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
3  19  8
3  4  8
30  31  8
4  17  8
6  10  8
6  11  8

$$$$