ContaminantDB: Showing structure for CHEM044336: N-(2,5-dimethoxyphenyl)acetamide

77015
  -OEChem-10101915413D

27 27  0     0  0  0  0  0  0999 V2000
    0.9208   -2.4861   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.5918    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.5042    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.1610   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -0.1471   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.4674   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    0.8810    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.5888    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -1.7594   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.7313   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.4202   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.3275   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -3.1056    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    1.2224    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    1.9254    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -2.7860   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.0287   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -0.6361   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.7111    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    2.3267    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.8834   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -3.5934    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -2.3740    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -3.8660    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.7746   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    2.1430    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    0.5809    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.57
12 0.06
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.36
3 -0.57
4 -0.55
5 0.12
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00012CD700000001

> <PUBCHEM_MMFF94_ENERGY>
58.6524

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410292488794992676
10608611 8 18055915648062686120
10967382 1 18339361859789500780
12592029 89 18408609140734990314
12644460 14 18191879932865519627
13380535 21 18411147913442305095
13380535 76 18410009944608691491
14022349 108 18337390414229793450
14897335 6 18412822478188549669
15775835 57 18335140916402741736
16945 1 18337950078385500903
193761 8 18411136931158584527
20510252 161 17982736564690184465
20645476 183 17970645192849783476
20671657 1 18340489941476224835
20871998 184 17551242091456500182
212916 134 18200009851086323600
21501502 16 18341041935522293383
21524375 3 18341895224832199829
2334 1 18267585899684277980
23402539 116 17983005953613210479
23419403 2 17462829987657022174
23552423 10 18410852136034841655
23558518 356 18048313641873875052
23559900 14 18130792300442559392
25 1 18412265016987327653
2748010 2 18339370763193213695
305870 269 18408602561008616082
3071541 12 18268153058631594998
3071541 37 18336270041782310757
43471831 8 18335414716283587082
528862 383 18337387115473292243
7364860 26 18268431243716338294
81228 2 17618775203471878442
81539 233 18260267421361530909

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.39
3.11
0.67
0.77
2
0.03
-4.31
0.26
-1.48
0.42
-0.04
0.19
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.004

> <PUBCHEM_SHAPE_VOLUME>
153.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044336: N-(2,5-dimethoxyphenyl)acetamide

Structure for CHEM044336: N-(2,5-dimethoxyphenyl)acetamide