22266808
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5808    0.5770   -0.3617 N   0  0  3  0  0  0  0  0  0  1
    5.4536   -0.5141    0.0309 C   0  0  0  0  0  0  0  0  0  2
    4.5683   -1.8039   -0.2160 C   0  0  0  0  0  0  0  0  0  3
    3.2160   -1.1968   -0.0040 C   0  0  0  0  0  0  0  0  0  4
    3.2757    0.1936   -0.1749 C   0  0  0  0  0  0  0  0  0  5
    6.8383   -0.5503   -0.6418 C   0  0  0  0  0  0  0  0  0  6
    5.6392   -0.3458    1.5533 C   0  0  0  0  0  0  0  0  0  7
    5.0104    1.9272   -0.5898 C   0  0  0  0  0  0  0  0  0  8
    2.0696   -1.8373    0.1889 C   0  0  0  0  0  0  0  0  0  9
    2.1969    0.9659   -0.1452 C   0  0  0  0  0  0  0  0  0 10
    0.8374   -1.0228    0.2651 C   0  0  0  0  0  0  0  0  0 11
    0.8967    0.3064    0.0979 C   0  0  0  0  0  0  0  0  0 12
    4.6877   -2.1952   -1.2263 H   0  0  0  0  0  0  0  0  0 13
    4.7815   -2.5914    0.5068 H   0  0  0  0  0  0  0  0  0 14
    6.2895   -1.1352    1.9300 H   0  0  0  0  0  0  0  0  0 15
    4.6694   -0.4080    2.0471 H   0  0  0  0  0  0  0  0  0 16
    6.0899    0.6250    1.7597 H   0  0  0  0  0  0  0  0  0 17
    7.4006   -1.4073   -0.2710 H   0  0  0  0  0  0  0  0  0 18
    7.3797    0.3668   -0.4096 H   0  0  0  0  0  0  0  0  0 19
    6.7161   -0.6362   -1.7215 H   0  0  0  0  0  0  0  0  0 20
    4.1537    2.5387   -0.8727 H   0  0  0  0  0  0  0  0  0 21
    5.7484    1.9435   -1.3919 H   0  0  0  0  0  0  0  0  0 22
    5.4559    2.3261    0.3215 H   0  0  0  0  0  0  0  0  0 23
    2.0374   -2.9224    0.2875 H   0  0  0  0  0  0  0  0  0 24
    2.2669    2.0434   -0.2941 H   0  0  0  0  0  0  0  0  0 25
   -0.1213   -1.5042    0.4578 H   0  0  0  0  0  0  0  0  0 26
   -0.0156    0.9015    0.1412 H   0  0  0  0  0  0  0  0  0 27
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  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  9  2  0  0  0
  5 10  2  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22266808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAAAAAADIiBGAQywIMAAACAAiRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,2-trimethylindoline

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,2-trimethyl-3H-indole

> <PUBCHEM_IUPAC_NAME>
1,2,2-trimethyl-3H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,2-trimethyl-3H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,2-trimethylindoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N/c1-11(2)8-9-6-4-5-7-10(9)12(11)3/h4-7H,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCIDGHHVKNZHRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
161.12

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N

> <PUBCHEM_MOLECULAR_WEIGHT>
161.243

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=CC=CC=C2N1C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=CC=CC=C2N1C)C

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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
11  12  8
4  5  8
4  9  8
5  10  8
9  11  8

$$$$
