5381782
  -OEChem-04262412332D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6261    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5381782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAAAAAAAHgAYAAAACAjhgAYCAAICBAAgAQAgAAAAAAAAAAAQIAA4AAACAAIAAAADAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,5-dimethylpyrazol-4-ylidene)amino]morpholin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,5-dimethyl-4-pyrazolylidene)amino]-4-morpholinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,5-dimethylpyrazol-4-ylidene)amino]morpholin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(3,5-dimethylpyrazol-4-ylidene)amino]morpholin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,5-dimethylpyrazol-4-ylidene)amino]morpholin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3,5-dimethylpyrazol-4-ylidene)amino]-morpholino-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N5O/c1-7-9(8(2)11-10-7)12-13-14-3-5-15-6-4-14/h13H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZYNVGGAXGOHBEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
209.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
209.25

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(C1=NNN2CCOCC2)C

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.12766012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$