ContaminantDB: Showing structure for CHEM015031: Benzoic acid, 2-amino-3-chloro-, methyl ester

11030511
  -OEChem-10101914593D

20 20  0     0  0  0  0  0  0999 V2000
   -3.4764    1.1840    0.2412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -0.5847    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.4248   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    2.0710    0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -0.1849   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.6752    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.5619   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    0.1580    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.0790   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -1.2190   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.3193   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.2028    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.2594   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -3.1508   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.6384    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.4565    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.6905    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.0348   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.0202    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    0.6954    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11030511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.43
3 -0.57
4 -0.9
5 0.09
6 0.1
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A84FEF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.3726

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342173353913205928
13024252 1 15430031050363401823
13380535 76 18340205194183119935
14325111 11 18410857680652686076
15775835 57 18408045091386004840
16945 1 18337959991064440671
17804303 29 18342457015693122802
17846911 113 18342732975372604361
18511873 20 18334010579757388922
193761 8 17979353393524121529
20645476 183 17823721808615400166
20871998 184 18201721807295724103
21040471 1 18412830179028007543
21501502 16 18266461090588293844
23235685 24 18340199692023824705
23402539 116 18201144508409987135
23402655 69 18125706917382650485
23463225 33 18407760330680295250
23552423 10 17972882737302905646
23559900 14 18273496767780913780
2748010 2 18340208608344198421
369184 2 18338796822429167603
528886 8 18411976932240246515
53812653 166 18272649017823402025
6333449 129 18343015597232111907
75552 356 18411979186971586682

> <PUBCHEM_SHAPE_MULTIPOLES>
232.1
5.09
1.96
0.66
2.68
0.21
0
-0.91
-0.73
-0.94
0.11
0.07
-0.02
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.385

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015031: Benzoic acid, 2-amino-3-chloro-, methyl ester

Structure for CHEM015031: Benzoic acid, 2-amino-3-chloro-, methyl ester