44545852
  -OEChem-04252407162D

 57 61  0     1  0  0  0  0  0999 V2000
    2.0000   -3.8604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    3.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    5.4029    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443   -5.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    4.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    6.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    4.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    5.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    3.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    6.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    3.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    2.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    5.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    4.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    6.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    6.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    5.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    2.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -2.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -1.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -6.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
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 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
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 25 29  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44545852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAFgB0AAAHgIQAAAADA7BmCQyxIPABECIAqVSUACCCAAlJwAIiAEObsgMZjLF95uWOSjk1hHI6Yec3/LuAABCIAACAAAAAIRAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-2-furyl]methylene]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-5-chloro-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)-oxomethyl]phenyl]-2-furanyl]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-2-furyl]methylene]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+

> <PUBCHEM_IUPAC_INCHIKEY>
KGBPLKOPSFDBOX-CJLVFECKSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
461.1506193

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
461.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5)Cl)NC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)/C=C/4\C5=C(C=CC(=C5)Cl)NC4=O

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.1506193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  16  8
15  17  8
16  18  8
17  21  8
18  20  8
19  27  8
20  21  8
22  24  8
22  30  8
24  31  8
25  29  8
27  29  8
3  19  8
3  25  8
30  32  8
31  33  8
32  33  8

$$$$