ContaminantDB: Showing structure for CHEM025462: Arctic acid

182071
  -OEChem-10012102263D

24 25  0     0  0  0  0  0  0999 V2000
   -2.0587    0.9844    0.2047 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.9212    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.8347    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    1.3321    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.1650   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.2096   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.4134   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.4442   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.1877    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -1.4265   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    1.4621   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.2406   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    0.2010    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.0476    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.2917    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -0.5861    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -2.2886   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.3061   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -2.3085   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.3330   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653   -0.5449    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -1.2405   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    0.3332    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.0862    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.15
11 -0.15
12 0.06
13 0.81
14 -0.02
15 -0.2
16 0.2
17 0.15
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.5
3 -0.65
4 -0.57
5 0.04
6 0.04
7 -0.15
8 -0.15
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
5 1 5 7 9 10 rings
5 2 6 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C73700000002

> <PUBCHEM_MMFF94_ENERGY>
17.2107

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17846771914545527496
11401426 45 17418093221728188805
12236239 1 18408605868212633312
12251169 10 18410575093268857428
12714333 28 11959732668152059610
13288520 33 18334857220721814598
13403585 85 17846494829283993096
13533116 47 14189302509240849230
13760787 5 17821728373070777366
13862211 1 18408884053001854079
1420 363 12468641616615351216
14251718 22 8214141858897219290
14251764 18 18410294743615821772
14251764 46 18343017791717800554
15042514 8 18267867370978444823
15048467 5 17775000198574517800
15196674 1 18338236084457678844
15527383 91 18408884053566401972
17834076 25 17775283863462426602
1813 80 17531254911752461694
18186145 218 17458897257728458949
18522853 276 18342459239948157408
19141452 34 18343580763668564534
19489759 90 17131834256992730963
200 152 18343018904420148929
20279233 1 15985112936998803276
20612939 158 17749394810209870412
21267235 1 18335708255617313923
22224240 67 17560791148787075454
23035841 295 18259983756769326346
23218964 4 18334293158456324596
23402539 116 17989200447832273229
23559900 14 18130782408663021480
26918003 58 18186241749012954755
335352 9 18409448098140086381
351380 3 17968089816310714930
3545911 37 18342739610996895150
42 15 18334859428345619172
4214541 1 18410856573004843325
42788 4 18412825793882118648
4463277 17 18334858325309345788
5104073 3 18339929340875241976
559249 180 18411415124690623335
59755656 215 18200881686545256638

> <PUBCHEM_SHAPE_MULTIPOLES>
325.23
13.65
1.43
0.7
8.87
0.12
-0.01
-1.8
2.62
-0.58
-0.13
0.03
0.03
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.846

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025462: Arctic acid

Structure for CHEM025462: Arctic acid