71821964
  -OEChem-05092411372D

 33 35  0     0  0  0  0  0  0999 V2000
    4.3211   -0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -1.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -3.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -0.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71821964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgBwAAAHgAAAAAADAjhngY8wJMMEACoAz131ACCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgYAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-indolin-1-yl-2-oxo-ethyl)pyrrole-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-pyrrolecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrole-2-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrole-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]pyrrole-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-indolin-1-yl-2-keto-ethyl)pyrrole-2-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O2/c18-11-13-5-3-8-16(13)10-15(19)17-9-7-12-4-1-2-6-14(12)17/h1-6,8,11H,7,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
IWTIOQWMPUEJQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
254.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C=O

> <PUBCHEM_CACTVS_TPSA>
42.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  13  8
12  14  8
13  14  8
15  17  8
16  18  8
17  18  8
4  15  8
4  16  8
7  11  8
7  8  8
8  12  8

$$$$