ContaminantDB: Showing structure for CHEM060083: Ethyl 5-hydroxy-6-nitro-4-oxo-8-propyl-4H-chromene-2-carboxylate

2801552
  -OEChem-09192602373D

38 39  0     0  0  0  0  0  0999 V2000
   -1.2281    0.0249    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.0070   -0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -3.4006   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    0.0061    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    1.6433    0.2817 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0570   -0.5198   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.2828   -0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.4951    0.1360 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7266    1.3437    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    2.5680    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    0.0864    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.0420   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    3.2278   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    1.4680    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.9207   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.3385    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.3582   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    4.4537   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.2121   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.3717   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.2552    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.1292    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.5854    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.3311    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    3.2898    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    3.5197   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    2.5109   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    2.4588    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    4.1878   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    5.2076   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    4.9043   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -3.3305   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.7559   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -0.2341   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -0.4671    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278    1.7165    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    1.9676    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    2.1973   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 21  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2801552

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.16
10 0.14
11 0.08
12 0.09
14 -0.15
15 0.08
16 0.13
17 0.47
19 0.09
2 -0.53
20 -0.14
21 0.71
22 0.28
28 0.15
3 -0.57
32 0.15
33 0.45
4 -0.43
5 -0.52
6 -0.52
7 -0.57
8 0.91
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 3 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
6 1 11 12 17 19 20 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002ABF9000000001

> <PUBCHEM_MMFF94_ENERGY>
61.9409

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18041565741625579645
10967382 1 18411982463868259122
116883 192 18267307525731776061
12293681 4 18040445395079568881
12403260 363 18123746719619487095
12788726 201 18260545567955242320
13132413 78 18341051929531162301
13140716 1 18410005550567426443
13402501 40 18335980866557336605
14790565 3 18266184009527319852
15081414 286 18341342110623073953
15196674 1 18340769329204733994
1601671 61 18411138051923171441
19591789 44 18338795723001825484
20642791 178 18189628309399259453
20671657 1 17831864916569720605
20739085 24 18265639699673291705
21033648 29 17916013741104129995
21267235 1 18268719470355667195
21285901 2 18200887196666102518
21304253 335 18338520836558090900
21421861 104 18043527209622643074
23402539 116 18272083937423926374
23558518 356 18043818580504475488
23559900 14 18200876288171863056
23566358 2 18053664672486427060
2748010 2 18340203089353700286
335352 9 18412826889489357942
34934 24 18411696629874315474
350125 39 18339361864828026288
5104073 3 18410571820530633146
59755656 215 18269280075652311366
7832392 63 18268987759777199071

> <PUBCHEM_SHAPE_MULTIPOLES>
427.26
8.95
4.27
0.69
3.48
2.83
0.03
0.6
-1.16
1.36
1.08
0.1
0.26
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.211

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060083: Ethyl 5-hydroxy-6-nitro-4-oxo-8-propyl-4H-chromene-2-carboxylate

Structure for CHEM060083: Ethyl 5-hydroxy-6-nitro-4-oxo-8-propyl-4H-chromene-2-carboxylate