55830
  DSViewer          3D                             0

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8150    0.6096    0.0001 N   0  0  3  0  0  0  0  0  0  1
    5.7883   -0.4840   -0.0003 C   0  0  0  0  0  0  0  0  0  2
    4.8860   -1.8038   -0.0004 C   0  0  0  0  0  0  0  0  0  3
    3.5070   -1.2224   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.5331    0.1632    0.0002 C   0  0  0  0  0  0  0  0  0  5
    2.3680   -1.9062   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    5.1774    1.9978    0.0003 C   0  0  0  0  0  0  0  0  0  7
    2.4289    0.9018    0.0005 C   0  0  0  0  0  0  0  0  0  8
    1.1047   -1.1421    0.0003 C   0  0  0  0  0  0  0  0  0  9
    1.1337    0.1967    0.0006 C   0  0  0  0  0  0  0  0  0 10
    6.4160   -0.4437   -0.8905 H   0  0  0  0  0  0  0  0  0 11
    6.4163   -0.4441    0.8898 H   0  0  0  0  0  0  0  0  0 12
    5.0634   -2.4072   -0.8907 H   0  0  0  0  0  0  0  0  0 13
    5.0636   -2.4075    0.8896 H   0  0  0  0  0  0  0  0  0 14
    2.3662   -2.9962   -0.0002 H   0  0  0  0  0  0  0  0  0 15
    4.2752    2.6094    0.0006 H   0  0  0  0  0  0  0  0  0 16
    5.7662    2.2203   -0.8896 H   0  0  0  0  0  0  0  0  0 17
    5.7665    2.2200    0.8901 H   0  0  0  0  0  0  0  0  0 18
    2.4785    1.9907    0.0007 H   0  0  0  0  0  0  0  0  0 19
    0.1495   -1.6671    0.0004 H   0  0  0  0  0  0  0  0  0 20
    0.2027    0.7636    0.0008 H   0  0  0  0  0  0  0  0  0 21
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 10  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAAAAAADAjBGAQywIMAAACAAiRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylindoline

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2,3-dihydroindole

> <PUBCHEM_IUPAC_NAME>
1-methyl-2,3-dihydroindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2,3-dihydroindole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylindoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FIRXFHJQGIIJDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
133.089

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N

> <PUBCHEM_MOLECULAR_WEIGHT>
133.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
