ContaminantDB: Showing structure for CHEM023190: Isodillapiole

11435991
  -OEChem-09042102053D

30 31  0     0  0  0  0  0  0999 V2000
   -2.8577    0.7453   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    2.7075   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.9311   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -2.2024    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.4352   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    1.5556   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.8371   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.1884    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.9564    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    1.4655    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    2.1864   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.0689    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.9370   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -2.0787    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.0530   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.7689    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.3739    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    2.5592    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.5549   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.8081    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.8131   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -1.7037    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.1452    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.5674    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -3.7230   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -3.6675   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -2.4883   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    0.7059   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    1.6302    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   -0.1348    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11435991

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.56
12 -0.18
13 -0.29
14 0.28
15 0.28
16 0.14
17 0.15
2 -0.36
20 0.15
21 0.15
3 -0.36
4 -0.36
5 0.08
6 0.08
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AE7FD700000001

> <PUBCHEM_MMFF94_ENERGY>
61.2736

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545880894662029618
10967382 1 18266739086673253585
11680986 33 18266467494448069483
12173636 292 18411412938831870772
12423570 1 12534810286235622875
13140716 1 18266184009737965977
13380535 21 18340215072201478499
13380535 76 18338226047034653555
13380536 305 17690002236813246479
14420673 8 18120641441644169642
14614273 12 18334289842741721765
15042514 8 18194122047829333874
15490181 8 18123179117598889962
16752209 62 18339066203194710626
16945 1 18410293575516800329
193761 8 18338798884129741595
20510252 161 18270684280834071992
20588541 1 18411136905372644673
20871998 184 18340208582584963559
21029758 27 17973732659648829474
21501502 16 18339070472060010419
21524375 3 18335414630647653824
22182313 1 18341347612085952734
2334 1 18050002487244317681
23366157 5 17970352503798306722
23402539 116 18199462354019057542
23419403 2 16125532778374077571
23526113 38 17775004553502823488
23557571 272 18270133421461443716
23559900 14 18272650126779733752
2748010 2 18122613109908659949
3071541 12 17836931092445938532
3250762 1 18195259827246367551
43471831 8 18334852823213952018
5104073 3 18409443705311969008
559249 180 18335979793237271858
58051976 100 18334293150636432308
7364860 26 17982166721693892054

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.79
3.15
0.73
6.82
1.14
0
-1.92
-0.39
-2.02
0.48
-0.08
0.27
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.591

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023190: Isodillapiole

Structure for CHEM023190: Isodillapiole