60210722
  -OEChem-04252402082D

 33 34  0     0  0  0  0  0  0999 V2000
    6.8870   -1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAYAAAACAiBEAQzwIJiAACoACZicACSBAAhAgAfiAAYZJgIICLAmZGEIAhwiADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolylidene)amino]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea

> <PUBCHEM_IUPAC_NAME>
[(Z)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolin-3-ylidene)amino]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N5O/c1-9-8-11(14-15-12(13)18)17(16(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,13,15,18)/b14-11-

> <PUBCHEM_IUPAC_INCHIKEY>
QWZJTQTXIQKBRQ-KAMYIIQDSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
245.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
245.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NNC(=O)N)N(N1C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C/C(=N/NC(=O)N)/N(N1C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.12766012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  16  8
15  17  8
16  17  8
2  3  8
2  8  8
3  7  8
7  10  8
8  10  8
9  13  8
9  14  8

$$$$