6828956
  -OEChem-06191314242D

 60 62  0     0  0  0  0  0  0999 V2000
    7.2335    0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -1.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    2.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    4.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8746    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174    5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -3.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -3.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -2.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -4.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -4.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -4.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -5.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -5.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -3.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    2.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    2.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248    5.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886    2.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    5.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    4.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  3  0  0  0
  6 24  1  0  0  0  0
  6 55  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6828956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgAYAAAADAjBmAQzwINiAACoAyVyUACSAAAlAgAaiAEoZNiIILLAlZGEIQhojwLIyacciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O2/c1-3-5-16-27(17-6-4-2)18-28-21-15-11-10-14-20(21)22(24(28)30)25-26-23(29)19-12-8-7-9-13-19/h7-15H,3-6,16-18H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OIQVQTDQKHZHNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
406.236876

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)CN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)CN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.236876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  18  8
13  19  8
18  22  8
19  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  17  1

$$$$