ContaminantDB: Showing structure for CHEM043014: ethyl 3-hydroxy-5-oxo-3-cyclohexene-1-carboxylate

10559379
  -OEChem-10101914513D

25 25  0     1  0  0  0  0  0999 V2000
    2.3077   -0.0615   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -1.9350    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    2.5811    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.8520    1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.1956   -1.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0825   -1.2319   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.2394   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -0.8917    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.4648    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.4129    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.3277    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -0.2324    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1997   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3560   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -2.2174   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.3154   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    1.4980   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9378   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.5271    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.3801    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -1.2866    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -2.7270   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    0.0822    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.3916   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    1.2474   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10559379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
21
14
18
9
23
2
26
6
7
24
25
8
3
15
4
20
19
10
22
12
17
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 -0.14
12 0.28
19 0.15
2 -0.53
22 0.45
3 -0.57
4 -0.57
5 0.06
6 0.14
7 0.06
8 -0.06
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00A11F9300000001

> <PUBCHEM_MMFF94_ENERGY>
13.4703

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17561069320564559714
13024252 1 14057000477734625197
13380535 21 18267588996682791566
13764800 53 18130784503995216536
13839132 238 17984991392471656917
15219456 202 17845943918292506046
16945 1 18338813233757584189
17844478 74 18059857289651924010
200 152 16370998624958290650
20645464 45 17418096503167618702
20645477 56 17560791174393063032
20871998 184 18273217499663208023
21524375 3 17696177115569093649
2306618 200 17822836611824445268
23236772 104 18186800257790882881
23380061 127 18409724067554292106
23402539 116 18130781291924155703
369184 2 17313097514807094980
75552 356 18408041810141747367

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.67
1.8
1.02
7.92
0.73
-0.11
-0.52
1.08
-1.94
0.19
-0.08
-0.05
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.773

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043014: ethyl 3-hydroxy-5-oxo-3-cyclohexene-1-carboxylate

Structure for CHEM043014: ethyl 3-hydroxy-5-oxo-3-cyclohexene-1-carboxylate