6511353
  -OEChem-05072410492D

 54 57  0     0  0  0  0  0  0999 V2000
   10.6394    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 24 30  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6511353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAAAB8AAAHgAYAAAADAzBlgYz0JbqFACqA6R2ZAKSDAkhIoIduKFwZNiIKCLA2dWEpAhs2AJIyecQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[[4-anilino-6-(3,5-dimethyl-1-pyrazolyl)-1,3,5-triazin-2-yl]hydrazo]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-[[2-[4-(3,5-dimethylpyrazol-1-yl)-6-phenylazanyl-1,3,5-triazin-2-yl]hydrazinyl]methylidene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[N'-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-s-triazin-2-yl]hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N8O2/c1-14-12-15(2)30(29-14)22-26-20(24-17-9-5-4-6-10-17)25-21(27-22)28-23-13-16-8-7-11-18(32-3)19(16)31/h4-13,23H,1-3H3,(H2,24,25,26,27,28)/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
IFOJMFJPPLXHAQ-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
430.18657197

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NN1C2=NC(=NC(=N2)NNC=C3C=CC=C(C3=O)OC)NC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NN1C2=NC(=NC(=N2)NN/C=C/3\C=CC=C(C3=O)OC)NC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.18657197

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  12  8
12  13  8
19  23  8
19  24  8
23  29  8
24  30  8
29  31  8
3  11  8
3  4  8
30  31  8
4  13  8
5  14  8
5  17  8
6  14  8
6  18  8
8  17  8
8  18  8

$$$$