ContaminantDB: Showing structure for CHEM017258: 1,4-Benzenedicarboxylic acid, monomethyl ester

15513
  -OEChem-10091912213D

21 21  0     0  0  0  0  0  0999 V2000
    3.0842    0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.4251    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -1.0068   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.2661   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -0.2048   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.0587    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    1.0637   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.3416   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.1954    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -1.2098    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.3422    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.1962    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    0.8734   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    1.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.3389   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.1924    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -2.1209    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    0.3775   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.3778    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    1.9114   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.9028   -0.0015 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 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.5
3 -0.65
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00003C9900000001

> <PUBCHEM_MMFF94_ENERGY>
38.9637

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295791688010223
10608611 8 18410008801847035269
11062470 55 18411419513946336876
11132069 177 18411696573664973361
11401426 45 18410005542240923861
11471102 20 18411132506998930156
11543360 7 15769763697695051733
11806522 49 18338513166173618607
12032990 46 18410299098902810707
12932764 1 17060326427326983274
13214271 11 18411416228596919095
13380535 76 18410012165270677642
14144814 61 18411138026037128281
14325111 11 18410573972403705793
14897335 6 18411417332493295182
14993402 34 18343861143143329703
15196674 1 18410575071788778503
15536298 74 18341895165108826470
15775835 57 18411139125554024168
16945 1 18410855485908521575
18186145 218 18187082810735864966
193761 8 17618222144923111143
20528008 55 18342172284745982456
20645477 70 18270679762112005047
23402539 116 18343575248682376676
23402655 69 18269259181243142877
23463225 33 18336826394623812654
23559900 14 18341612586647410526
2748010 2 18050848020149047693
449060 62 18413109437785652296
4990 188 17988935461456259396
5104073 3 18410012113245430082
528886 8 18411414029241386578
53812653 166 18343015640345406448
7364860 26 18341894035838675030

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.16
1.48
0.59
1.7
0.14
0
-1.31
0
-0.02
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.345

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017258: 1,4-Benzenedicarboxylic acid, monomethyl ester

Structure for CHEM017258: 1,4-Benzenedicarboxylic acid, monomethyl ester