ContaminantDB: Showing structure for CHEM042966: N-(hydroxymethyl)nicotinamide

77116
  -OEChem-10101914503D

19 19  0     0  0  0  0  0  0999 V2000
    3.7935   -0.2217    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    1.5620   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.6511   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.3933   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.1747   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.4267   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.1966    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.0914   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.5531   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    0.9251    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3745    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    2.2088    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.5416    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.9393   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -1.5255   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    0.2197   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    1.7058    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.6382    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.1783    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
9
5
2
10
6
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 0.16
12 0.15
13 0.37
14 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
3 -0.73
4 -0.62
5 0.09
6 0.54
7 -0.15
8 0.16
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00012D3C00000001

> <PUBCHEM_MMFF94_ENERGY>
24.7685

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16200432446713355435
12932764 1 17748826310789183796
13024252 1 15285361700185235493
14144814 61 18408889524911333042
14325111 11 18342179933813652772
16945 1 18339091405967689245
20645464 45 17275388698417583351
20871998 184 17989209286848744271
21501925 9 18411133679519668586
23402539 116 18131060512264471493
23463225 33 18263364707273792358
23552423 10 18189904290895961973
369184 2 16415479329010025807
5084963 1 18410015437882542545
7364860 26 18198348540392993052
75552 356 18342458127430061546

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
5.57
1.36
0.74
3.39
0.1
0.06
-0.82
1.21
-0.52
-0.13
0.29
0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.285

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042966: N-(hydroxymethyl)nicotinamide

Structure for CHEM042966: N-(hydroxymethyl)nicotinamide