73981176
  -OEChem-04252403082D

 49 53  0     1  0  0  0  0  0999 V2000
    4.3958   -0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958    2.4102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1719    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    2.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835    2.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    4.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    3.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    3.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    4.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    4.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    4.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385    0.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -1.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -3.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -4.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -4.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73981176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFixwAAAHgAAAAAADCjBngQ8wJMMEACoAzV3VACCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgYAOAAAAAAACAAAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-indolin-1-yl-2-oxo-ethyl)-5a,6,7,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5a,6,7,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5<I>a</I>,6,7,8,9,9<I>a</I>-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_NAME>
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5a,6,7,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-5a,6,7,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-indolin-1-yl-2-keto-ethyl)-5a,6,7,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2/c25-20(23-13-11-15-6-1-2-7-16(15)23)14-24-18-9-4-3-8-17(18)22-12-5-10-19(22)21(24)26/h1-2,5-7,10,12,17-18H,3-4,8-9,11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
VLOOPKGBWLBSFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
349.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)N3C=CC=C3C(=O)N2CC(=O)N4CCC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2C(C1)N3C=CC=C3C(=O)N2CC(=O)N4CCC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  16  8
15  18  8
16  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  12  8
4  15  8
6  8  3
7  9  3

$$$$