ContaminantDB: Showing structure for CHEM044510: Benzoic acid, 3-amino-4-methyl-, methyl ester

337778
  -OEChem-10101915493D

23 23  0     0  0  0  0  0  0999 V2000
    2.7165   -0.6763    0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.4234   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.8146    0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -0.5540   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.7675    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.0453   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.0673    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.5759   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -1.2763   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -0.9037    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.3570   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -0.4887    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.0986    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -2.6105   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -2.0917   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.6106    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -0.4075   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -1.9812   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    2.7669    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    1.6283    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.3352   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -1.3925    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3601    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
337778

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.14
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.4
2 -0.57
20 0.4
3 -0.9
4 -0.14
5 0.1
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0005277200000001

> <PUBCHEM_MMFF94_ENERGY>
44.811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410008874945661130
12032990 46 18410016571690864979
12251169 10 18408605842289770816
12932764 1 17489303126750556014
13024252 1 14129057002399542751
13380535 76 18268429040851549255
13690532 89 18335134285073385570
14144814 61 18408321073336940202
14325111 11 18411139129986297420
14897335 6 18268989778912799733
15219456 202 17845379859857818062
16945 1 18342462585869995399
17804303 29 18342456994218208330
193761 8 17907581328970105951
20510252 161 18202847638514420385
20645464 45 17489587865701970978
20645476 183 17824560783316618022
20871998 184 18202566215262173799
21501925 9 18409158935562253682
22445834 79 18187357701775897202
23402539 116 18272358789898650967
23402655 69 18126550247159399541
23463225 33 18408322168379631198
23552423 10 18188490301847246710
23559900 14 18131067083791125066
2748010 2 18197790894723851239
369184 2 18411417349266891495
43471831 8 18335979753470074338
5084963 1 17894908550815537413
53655031 270 18410011031378069715
6333449 129 18343298133181815209
7364860 26 18269557303185973188

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.86
1.63
0.65
3.09
0.25
-0.01
-0.58
0.62
-0.75
-0.04
0.09
0
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.154

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044510: Benzoic acid, 3-amino-4-methyl-, methyl ester

Structure for CHEM044510: Benzoic acid, 3-amino-4-methyl-, methyl ester