ContaminantDB: Showing structure for CHEM006188: ISOJASMONE

6435841
  -OEChem-10091915483D

28 28  0     0  0  0  0  0  0999 V2000
    3.6047   -0.3885   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.2377    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.2098    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.6970    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.6814   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.9596    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -0.4575   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    2.0182   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    0.8119    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    0.2489    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.0886   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.2377   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.3597    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.8243    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.4903   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -2.0223    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.0280    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    0.6329    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    2.4343   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    2.7258   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.9482   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.1985   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.1461    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    0.1544    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    0.9098   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -2.0819   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.3087   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.3413   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435841

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
16
7
13
22
10
18
1
19
21
3
11
2
6
4
9
20
8
17
23
12
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
22 0.15
23 0.15
3 -0.28
4 0.06
5 -0.12
6 0.28
7 0.49
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0062340100000005

> <PUBCHEM_MMFF94_ENERGY>
2.9692

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 10447939372706175451
11769659 78 18200309914122107107
11806522 49 18272086102340573120
12138202 97 16660942052657390259
12162725 195 8286196163275067523
12400797 292 18339924930065232037
12897270 3 18041001743372720145
12932764 1 18340765958045641113
14128692 85 18272653411226916064
14250199 8 18259992591010833949
14252887 29 12895079504729852028
14350558 41 17489595527870899343
14576447 43 18411979165338800110
15477762 27 18409169887465192194
15757776 16 18334856078498046522
16945 1 18261127248387258464
18186145 218 17458061573621400225
18915474 69 18201999975511308479
19422 9 18059862787510808037
20645477 70 18411696595757066423
20767249 442 13479126887607775591
21119208 17 18409730642985692045
21634736 98 18341047531405718351
22485316 2 17989481909987138465
23402539 116 18337391526874158142
23402655 69 18261956241468474613
23598291 2 18121221970059189859
2748010 2 17900287465173588632
3060560 45 18186235143105534974
449060 23 18059022678537388655
581208 293 18336540603131155545
93112 12 18335415756066261533
94968 8 18129091385459647631

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.71
1.68
1.1
6.15
0.07
0.01
-1.57
2.82
-0.86
0.12
0.16
-0.07
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.119

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006188: ISOJASMONE

Structure for CHEM006188: ISOJASMONE