25034599
  -OEChem-04192421012D

 49 51  0     0  0  0  0  0  0999 V2000
    6.2619    0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    4.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -3.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -4.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -4.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -4.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -5.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -5.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    2.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    5.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    2.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    5.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    4.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25034599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgAYAAAADAjBmAQywINiAACoAyVyUACSAAAlAgAaiAEoZNgIILLAlZGEIQhgjgDIyYcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-(1-hexyl-2-oxo-indolin-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-(1-hexyl-2-oxo-3-indolylidene)amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-(1-hexyl-2-oxoindol-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-(1-hexyl-2-oxoindol-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-(1-hexyl-2-oxidanylidene-indol-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-(1-hexyl-2-keto-indolin-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-

> <PUBCHEM_IUPAC_INCHIKEY>
ZGQHMZCITJHYOW-QOCHGBHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
349.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C2=CC=CC=C2/C(=N/NC(=O)C3=CC=CC=C3)/C1=O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
15  18  8
16  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  11  8
9  15  8

$$$$