ContaminantDB: Showing structure for CHEM019782: Isopropyl phenyl ketone

69144
  -OEChem-10091914283D

23 23  0     0  0  0  0  0  0999 V2000
   -1.3891    1.5473   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.5231    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.4794   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1358    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -1.0314   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.1760   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.1391   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.2229    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -1.4229   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9390    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.3839    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -1.3762    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.9855    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.5120    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.5784    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.7679   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.2134   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.5078   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.9683   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    2.2567    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -2.4522   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.7478    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.6047    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69144

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
10
6
3
8
11
1
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
19 0.15
2 0.06
20 0.15
21 0.15
22 0.15
23 0.15
3 0.42
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 6 7 8 9 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>
00010E1800000002

> <PUBCHEM_MMFF94_ENERGY>
28.1297

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261392299224406084
10857977 72 18040154041087044776
12251169 10 18273224083884840019
12897270 3 18334850636547564359
12932764 1 18411703157955268182
14325111 11 18413387661387847208
15775835 57 18272939353006401200
16945 1 18333732454960651094
17844478 74 18114474391542680785
19973954 147 18335419015566767436
200 152 18059840784329969535
20201158 50 18261107478315379523
20279233 1 17821723961754482611
20645477 70 18337100181693804119
20711985 344 17459453473426738317
21501502 16 18336261245583819356
23552423 10 18187646860401257070
2748010 2 18265044739592214316
29004967 10 18409730625731904856
3248919 1 17385442111523758284
5084963 1 18271517675971416522
581208 293 18338791325076594638
8030462 33 17676482800683499858
81228 2 17677041331337672421

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.09
1.46
0.9
0.72
0
0.13
0.69
0.61
-0.35
-0.19
0.74
-0.04
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.123

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019782: Isopropyl phenyl ketone

Structure for CHEM019782: Isopropyl phenyl ketone