ContaminantDB: Showing structure for CHEM056560: 3-(Dimethylamino)-2-(1H-1,2,3-triazol-1-yl)acrylic acid methyl ester

69669696
  -OEChem-09162618133D

26 26  0     0  0  0  0  0  0999 V2000
    2.4721    0.1190   -0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    2.0449    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.3620   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.8732    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.3784   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.6959   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.5547    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.5002    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    2.1297   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.6370    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.0160    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.8500    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -3.0009    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    0.4351   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    2.5481   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    1.5942   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    2.3051   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    3.0985   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.1174    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    1.3326    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.1370    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -1.6721    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -4.0161    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.3595   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.4801    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.3827   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69669696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
24
8
25
3
12
18
1
17
14
11
22
9
6
15
23
16
7
10
19
20
21
5
26
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.37
11 0.71
12 -0.3
13 0.08
14 0.28
15 0.15
2 -0.57
22 0.15
23 0.15
3 -0.84
4 0.6
5 -0.42
6 -0.23
7 -0.02
8 -0.05
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
5 4 5 6 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0427134000000004

> <PUBCHEM_MMFF94_ENERGY>
46.4698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265051332040154317
12138202 97 18412554214583989420
12759256 9 17762900966005273235
14648413 74 17614002893732601721
15219456 202 17898863352866065553
15279308 132 18412546509470935672
15490181 7 18409722971804992177
16945 1 18411974784561452072
17990270 104 17544471955987491107
20645476 183 17896343396837521310
20645477 70 17975403617588364405
20711985 344 18192142926756347130
20711985 365 18194402423219823140
21501502 16 18124601035801292344
21524375 3 18409735045026639443
23388829 49 17548961274584890682
23419403 2 17050549514235868359
23526114 1 18122062005226900453
23559900 14 18272094886376946580
2748010 2 18337400322423750927
3060560 45 18264761078161139325
3071541 37 18119527639757683933
3250762 1 18055349403869270992
528862 383 18046060462980120458
7364860 26 17906732505719117277
81228 2 17977662340060753009
81539 233 18042690494248230717

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
4.4
3.22
0.86
0.99
2.65
-0.03
-3.4
0.58
-0.19
0.07
-0.31
-0.11
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.49

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056560: 3-(Dimethylamino)-2-(1H-1,2,3-triazol-1-yl)acrylic acid methyl ester

Structure for CHEM056560: 3-(Dimethylamino)-2-(1H-1,2,3-triazol-1-yl)acrylic acid methyl ester