16219401
  -OEChem-05042402112D

 34 37  0     0  0  0  0  0  0999 V2000
    6.2619   -1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238   -0.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340    0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    3.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  3  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB/AAAHgAQAAAADAjBngQ+wPPMEACoAzV3VACCgCAxEiAI2CE4dNgIYPrA1ZGUIAhglADIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1-methylindol-3-yl)methylidene]-1<I>H</I>-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NXNQLECPAXXYTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
275.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  19  8
13  17  8
14  18  8
17  18  8
19  20  8
2  7  8
2  8  8
20  21  8
4  11  8
4  21  8
5  6  8
5  8  8
6  13  8
6  7  8
7  14  8
9  10  1

$$$$