60157872
  -OEChem-04262401262D

 42 44  0     1  0  0  0  0  0999 V2000
    2.7336    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.7262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1349    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    4.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    5.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    3.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    4.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    5.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYCAAADBzhmgY98JLIAgCqAjd3dACSBCMlggAcmKEobNiKNurA0dGE9Ih03gPY2OeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenyl-4-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-<I>N</I>-(2-hydroxy-2-phenylethyl)-1-phenylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-N-(2-oxidanyl-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2/c19-17-15(11-21-22(17)14-9-5-2-6-10-14)18(24)20-12-16(23)13-7-3-1-4-8-13/h1-11,16,23H,12,19H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SIFSOTGIFJYUKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
322.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7  1  3
10  11  8
10  14  8
13  17  8
13  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8
4  11  8
4  5  8
5  14  8
9  15  8
9  16  8

$$$$