ContaminantDB: Showing structure for CHEM065163: 4H-1-Benzopyran-2-carboxylic acid, 4-oxo-, ethyl ester

26861
  -OEChem-09222623523D

26 27  0     0  0  0  0  0  0999 V2000
   -0.2896    0.6354   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.5150   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -2.7162   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.7987   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.3533    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.7517    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -1.7050    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -0.6345   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.1759    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.7773    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    2.0418   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    1.1160   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    2.2222   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.7370   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.5815    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.0342    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -2.7634    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.0243    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    2.9086   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    1.2615   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.2257   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.0816   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305    0.0814    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    2.1223    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.5520    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    2.5522   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  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 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
3
4
11
8
13
2
5
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.16
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.71
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 -0.57
5 0.09
6 0.08
7 0.47
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 10 rings
6 5 6 9 11 12 13 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>
000068ED00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1951

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17185877195457076967
10465860 228 18411422778158457153
10608611 8 18409166627848771637
10967382 1 18410575046108736452
10980938 120 18410009927101768242
11471102 20 18410853231071822812
12173636 292 17978508968419994652
12654215 9 18412265017213836612
13140716 1 18337101367283736144
13380535 76 18336262452585843010
13464514 151 18410860944880539566
14325111 11 18338797947731594208
14415576 193 18408888472554869764
14790565 3 18191313869489076812
14897335 6 18411979157223203279
15196674 1 18410574028475722436
15442244 35 18124316008480140849
15536298 74 18343302548297523206
16945 1 18410575097949108806
18186145 218 18129959986412464208
193761 8 18050286960471892484
19784866 9 18410853248499599152
20510252 161 17910681186802484401
20645477 70 18272654506633656207
21501502 16 18409721881157761343
21524375 3 18263638644535341258
23402539 116 18200869682148411884
23402655 69 18343581854136485957
23559900 14 18270960137888271914
25 1 18408602573882929556
2748010 2 18121788493573263118
3060560 45 17988647333322500166
3071541 12 18411421696037649622
3091708 16 9188750048037500522
335352 9 18338516344322726430
474 4 18334576875553936049
5104073 3 18408884065865430475
53812653 166 18411979178471270976
543358 83 18341053995320754225
602551 16 16081673152389463801
633830 44 18341612659155349036
7364860 26 18341051818062686934
7832392 63 18412542102580970511
8272917 22 18270122305769460023
84936 182 18201715188782821720
9709674 26 18410860971046566919

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
7.61
2.65
0.59
7
0.32
0
-4.39
0
-0.6
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.986

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065163: 4H-1-Benzopyran-2-carboxylic acid, 4-oxo-, ethyl ester

Structure for CHEM065163: 4H-1-Benzopyran-2-carboxylic acid, 4-oxo-, ethyl ester