68827603
  -OEChem-04262411262D

 45 49  0     0  0  0  0  0  0999 V2000
    3.3426    0.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -2.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -3.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -4.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAA8WIAAAAAAAFgB/AAAHgAAAAAADAzBngQ8wLMMGACoA7V3VACCgCA3AiAI2CG4ZNgIIPrA1bGEIQhghgDIyQcYicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydroindol-1-yl)-2-[2-(3-pyridinyl)-3-indolizinyl]ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17N3O2/c27-22(23(28)26-13-10-16-6-1-2-9-20(16)26)21-19(17-7-5-11-24-15-17)14-18-8-3-4-12-25(18)21/h1-9,11-12,14-15H,10,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
INWINZZQWDVFHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
367.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  8
12  17  8
13  18  8
15  19  8
16  17  8
16  22  8
18  19  8
20  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  27  8
27  28  8
4  10  8
4  16  8
4  21  8
5  26  8
5  28  8
8  13  8
8  9  8
9  15  8

$$$$