ContaminantDB: Showing structure for CHEM023333: Xanthoxylin

66654
  -OEChem-09042102163D

26 26  0     0  0  0  0  0  0999 V2000
    0.6586   -2.0993   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.4852    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    2.6373    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -0.0051    0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.2671   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -0.8884   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.4959    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.4136    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.8151   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.5691    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.1907   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.3517   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -2.8685    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -0.7344   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.7468   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.5264    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.2094   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    0.5242   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.5613   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.4442    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -3.1946    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.2996    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -3.7540    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.1668   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -0.4917   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -1.4449    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.42
12 0.06
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001045E00000001

> <PUBCHEM_MMFF94_ENERGY>
61.2299

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411417353572401803
11206711 2 18410575063568544749
12032990 46 18343028782649842031
12423570 1 17559951211274497262
13140716 1 18267865180259553497
13380535 76 17838890782807011024
13380536 305 18339083816449565573
14993402 34 18334866051406891892
16945 1 18411418410356039133
19021347 11 18409166588962178255
193761 8 17762900969999612036
20201158 50 18407758136468958795
20511035 2 17838898488036187060
20645476 183 17823430464167729630
20645477 70 18339074866618838487
21501502 16 18122629344890073273
2334 1 17907576179203928829
23402539 116 18272082812553815284
23419403 2 15523677383303399512
23463225 33 18335415712736689434
23552423 10 18046354028252859046
2748010 2 18050286165602236429
43471831 8 18263921051725930634
53812653 166 18343858914044903009
57177213 63 18262249806603803318
7364860 26 18055912091597591478

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.82
2.43
0.86
3.06
0.83
-0.09
0.09
-0.68
-0.7
0.56
-0.6
0.07
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.711

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023333: Xanthoxylin

Structure for CHEM023333: Xanthoxylin