6044158
  -OEChem-05132403562D

 30 31  0     0  0  0  0  0  0999 V2000
    5.7552   -1.1806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   -2.3667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -3.1369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    3.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    3.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    0.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6044158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAAAAAAAHwAYAAAACAjhgBYCAAICBAAgAQAgAAAAAAAAAAAQIAA4AAACAAIAAAADAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-[3-methyl-5-(trifluoromethyl)-4-pyrazolylidene]amino]-4-morpholinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]-morpholino-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12F3N5O/c1-6-7(8(15-13-6)9(10,11)12)14-16-17-2-4-18-5-3-17/h16H,2-5H2,1H3/b14-7-

> <PUBCHEM_IUPAC_INCHIKEY>
MKLVRTZSYRXTJQ-AUWJEWJLSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
263.09939451

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
263.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(C1=NNN2CCOCC2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=NN=C(/C1=N\NN2CCOCC2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.09939451

> <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

$$$$