ContaminantDB: Showing structure for CHEM012735: 2-Methyl-3-phenylpropanal

95593
  -OEChem-10091910253D

23 23  0     1  0  0  0  0  0999 V2000
   -4.1805   -0.1706   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.0205    0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7992   -0.2616   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.1500   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    1.4645    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.0795   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -1.2789    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.7242    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.1825   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1757    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.0550    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.4922    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -1.2603   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.4293   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.9834   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.9559    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.6030    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.9633   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.2413    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -1.8162   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1406   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.0535    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    0.1354    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  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>
95593

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
18 0.15
19 0.15
2 0.06
20 0.06
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.45
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001756900000001

> <PUBCHEM_MMFF94_ENERGY>
23.2463

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040154037082123852
11062470 55 17240480325412024711
12162725 195 18412266112240710089
12251169 10 18410288116718803714
12932764 1 17968665895404003981
14144814 61 18410857637755708739
14325111 11 18410856559650371573
15375462 478 18343861099961703924
15775835 57 17988362666957896808
200 152 18341882001033947615
20201158 50 18040716965312983859
20279233 1 16153429454133810632
20281407 28 16660365857130309562
20528008 55 18334292093541909411
20559304 39 18343022190075561080
20645477 70 18334570214276210783
20653091 64 18334296435864524624
20711985 344 15430866593142826340
20871998 22 18195525883849615854
21501925 9 18336256877802409570
23402539 116 17917982880656698325
3248919 1 17240777176166024101
57812782 119 18040149630429808331
581208 293 18186799214229913198
81228 2 15503210064514917277

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.08
1.39
0.78
3.39
0.18
0.02
-0.35
-0.74
-0.41
-0.11
0.01
0.04
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.752

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012735: 2-Methyl-3-phenylpropanal

Structure for CHEM012735: 2-Methyl-3-phenylpropanal