SynCED: Showing structure for CHEM044043: 2,3-Dihydro-1-methyl-1H-indol

6096
  -OEChem-10101915273D

20 21  0     0  0  0  0  0  0999 V2000
    3.1115   -0.6667    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.7107   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -0.8867   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.4867   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.6281   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -1.3843    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    1.4069    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.4701    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.9139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -2.2299    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -2.2302   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -2.4515    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    2.4756    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.5620   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    1.9246    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    2.5618    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -0.8314    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.6070    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
14 0.15
15 0.15
19 0.15
2 -0.48
20 0.15
3 -0.14
4 0.12
5 0.2
6 0.57
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 5 6 rings
6 3 4 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000017D000000001

> <PUBCHEM_MMFF94_ENERGY>
28.5496

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.311

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336264552787577117
12423570 1 9330606684362954146
12897270 3 18409728478121675783
14325111 11 18410574015232286817
16945 1 18410575046166732743
193761 8 17978511158784671910
19973954 147 18410576218624297761
20201158 50 18411697651876000327
21040471 1 18194402427219475680
21501502 16 18339644541646655893
2334 1 18194682794078734765
23402655 69 18123451797416866237
23463225 33 18191302685282889826
23552423 10 18334294313776192375
23559900 14 18270403777248015910
241688 4 17619353104132734163
2748010 2 18265897036949453871
369184 2 18412824711502874291
5084963 1 18273495680173032211
528886 8 18339355262819837603
7364860 26 18271527602031461480

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.88
1.9
0.6
0.19
0.36
0
-0.01
0
0.38
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.469

> <PUBCHEM_SHAPE_VOLUME>
121.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM044043: 2,3-Dihydro-1-methyl-1H-indol

Structure for CHEM044043: 2,3-Dihydro-1-methyl-1H-indol