11427553
  -OEChem-04162400222D

 45 48  0     0  0  0  0  0  0999 V2000
    6.5422    3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    4.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    4.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    1.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488    2.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    4.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465    4.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    3.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11427553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAYAAAADAjBngQwwPPjAACqAyVyUACSBAAkAgAYuaE4ZNgIYLKA1dGUpQhgngCIyYcYiICOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazin-1-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-2-(1<I>H</I>-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
YYLKKYCXAOBSRM-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C(=O)C2=CC=C(C=C2)/C=C/C3=NNC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  18  8
17  19  8
17  22  8
19  23  8
22  24  8
23  25  8
24  25  8
4  19  8
4  5  8
5  18  8

$$$$