ContaminantDB: Showing structure for CHEM009441: 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester

11745869
  -OEChem-10091917043D

26 26  0     0  0  0  0  0  0999 V2000
   -0.8462   -2.2601    0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    2.3944    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -2.1016   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.2080   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    1.7934    0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -0.5775   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    0.2637    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.8059   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.7288   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    1.5325    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    0.0525    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -1.6971   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.0534   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -3.3686    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    2.7840    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.8172   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    2.4073    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -0.1784    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.7726   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    0.9434   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -3.7088    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1903    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -3.0580    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    2.5176   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    3.8692    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    2.3124    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11745869

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.16
11 0.14
12 0.63
13 0.63
14 0.28
15 0.28
16 0.15
17 0.15
2 -0.43
3 -0.57
4 -0.57
5 -0.62
6 0.09
7 -0.14
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00B33A4D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.6493

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977663117381333140
10967382 1 17979354162122904900
11357001 24 18336264647250704570
11578080 2 16843306055019025067
12423570 1 17915476097298703270
12532896 13 18339078177299683998
13140716 1 18195244657347427808
13380535 76 18267303123538341333
14817 1 9651072448018018079
15502708 68 18050846611289336160
15906896 17 18412539920637682303
16945 1 18409174332809006648
19021347 4 18337675209026150681
193761 8 18194963169755372872
20645476 183 17969808309845280406
20645477 70 17693650417017381957
20871998 184 18200037372941122918
21041028 32 17976544128082098898
21501502 16 18265898154026280468
21524375 3 18268703909688738173
2334 1 17762616591682940668
23402539 116 18340757217649738437
23419403 2 14833553817588503455
23559900 14 18271808974730414268
25 1 18125722279446641076
2748010 2 18196099845539514804
3071541 236 18335966619554203656
3091708 16 9199438409091882689
33824 294 18049445838430107793
528886 8 18196927782185552176
54173680 148 18337111275683629986
7364860 26 17550384042657730109
81228 2 18193821855020773641
81539 233 17974851670671177389

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
4.59
3.55
0.79
3.32
1.49
0.1
-2.18
-0.33
-3.89
-0.55
-0.17
0.45
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.455

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009441: 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester

Structure for CHEM009441: 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester