ContaminantDB: Showing structure for CHEM015577: 1,4-Cyclohexanedicarboxylic acid, dimethyl ester

7198
  -OEChem-10091910553D

30 30  0     0  0  0  0  0  0999 V2000
   -3.3826    0.4232   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -0.6101    0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.7054   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.3925   -1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.2161    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.8940    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -0.8161    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    1.1970   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1484    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    1.8780    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -0.4910    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.2148   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -0.1190   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.3257   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.7572    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.4762    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.4594    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -1.4783    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.9743   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.6776   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.3561    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -0.9213    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.5199   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.5463    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.6557   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328    0.7110   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.7802   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -0.6262   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9776   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -1.9444   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  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 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7198

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
11
18
9
19
13
2
17
16
20
15
4
14
7
6
3
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 0.66
13 0.28
14 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
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>
1

> <PUBCHEM_CONFORMER_ID>
00001C1E00000001

> <PUBCHEM_MMFF94_ENERGY>
21.1544

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18334296469807492541
10610426 29 17417810600142890336
10857977 72 11599734994976049497
10922049 32 11386369231756921752
11031198 65 16370721513446683497
11769659 78 17561362889546514815
12251169 10 11743831461125918666
12382932 28 11239737261391058651
12932764 1 17822277025125646689
13296908 3 18340485694207236915
13549 16 18408323263553931295
13571099 22 18343580780579063729
13705890 14 18272652393330073274
14115302 16 18186806889146495855
14911166 2 18114180826185422633
14993402 34 18334569136370670985
15775835 57 14129065828451918878
16945 1 18271540731261046049
17041 50 18335413586786108101
18186145 218 17167861997428614989
20201158 50 17918280835191035950
20233049 118 17968081015390189597
20344682 10 13901905566717871310
20645476 183 17095241440742677483
20645477 70 18201435908586880191
20653085 51 14997150084266075956
20671657 53 18131073731382660473
20820808 20 16515683363946301920
20871999 31 18334863766479106540
21119208 17 17822011990698260710
21501925 9 13470687061980229049
22713019 99 18413390916809813175
22802520 49 18042419090990778976
231179 274 14707201111046857687
23402539 116 18270397179160085428
23559900 14 18333739022688391852
25 1 14490194912267904372
2748010 2 17751929269978547801
3060560 45 18337094740123012871
3286 77 17274816939686633184
347723 3 17095522855884829058
4990 188 18334572456264495727
528886 8 16298385772831420921
549884 4 18041275560354254505
74978 22 18337951307073156297
9882013 296 11455886957860363127

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.72
1.45
1.26
2.67
0.13
-0.14
-2.81
2.94
-0.34
0.07
-0.45
-0.07
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.037

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015577: 1,4-Cyclohexanedicarboxylic acid, dimethyl ester

Structure for CHEM015577: 1,4-Cyclohexanedicarboxylic acid, dimethyl ester