Cannabis Compound Database: Showing structure for CDB000779 (1-(3-methylphenyl)- ethanone)

11455
  -OEChem-10201915563D

20 20  0     0  0  0  0  0  0999 V2000
    2.2908    1.5711   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.0572    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    0.4915    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.8965    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -1.4156    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.8670   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -1.8206   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.3643    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.5106   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.6735   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    1.9585    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.1905    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.1957    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.8782    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    2.3921   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    1.1139   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.8231    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.2878   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.2884    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.1588   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11455

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7969

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413103982913533378
12932764 1 17631453534850206166
13380535 76 18339077078030915551
14325111 11 18410855464470783744
15775835 57 18260554385512213092
16945 1 18338797797386691815
193761 8 14519746932763687684
19973954 147 18338518663357146004
20653085 51 18409459080397894176
20871998 184 18128262383409150055
21028194 46 18410015407696406673
21040471 1 18410855443090743395
21501502 16 18339360872189440470
23235685 24 18339636724890612177
23402655 69 18052522285171501621
23552423 10 18188771772587129230
23559900 14 18271251535109387582
241688 4 16466710759852978363
2748010 2 18411139172782853293
369184 2 18342738571619954394
5084963 1 18272931639255745642
528886 8 18339074882938390177

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.17
1.81
0.61
1.21
0.23
0
-1.16
0
-0.47
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.793

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000779 (1-(3-methylphenyl)- ethanone)

Structure for CDB000779 (1-(3-methylphenyl)- ethanone)