ContaminantDB: Showing structure for CHEM045404: 6-amino-5-formamido-1,3-dimethyluracil

82070
  -OEChem-10101916233D

24 24  0     0  0  0  0  0  0999 V2000
   -3.1846    0.6987   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.8803    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.0428   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.9692   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.3322    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6928    0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -2.6952    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.3598    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -0.4068    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.3723   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.0408    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -2.0127   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    2.7337   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.1213   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.6256   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -1.5917   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -2.6297    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.9202   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    3.4169    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    2.9220    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -1.6014    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -2.9691    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -3.4118    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.9144   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.69
11 0.62
12 0.3
13 0.3
14 0.57
2 -0.57
21 0.37
22 0.4
23 0.4
24 0.06
3 -0.57
4 -0.47
5 -0.42
6 -0.54
7 -0.9
8 0.21
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 cation
1 7 donor
6 4 5 8 9 10 11 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>
6

> <PUBCHEM_CONFORMER_ID>
0001409600000001

> <PUBCHEM_MMFF94_ENERGY>
50.1434

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338515240183620185
11132069 177 18412823582005648776
11206711 2 18409443704377986519
12032990 46 18265900344074667979
13140716 1 18339080492440141577
13380535 76 18337669690072471823
14614273 12 18116147770788384989
14911166 2 18411129225986879029
16945 1 18339353072460376089
193761 8 17906452121600737819
20510252 161 18343303682311282064
20588541 1 18339927021898830455
20871998 184 18201441401823658607
21501502 16 18267591397300517108
2334 1 18194679500044664009
23402539 116 18341041982698232246
23463225 33 18190454957491167898
23552423 10 18116993479966446612
23559900 14 18342739607783083236
2748010 2 18266731570770467037
5084963 1 18058731436921416259
528886 8 18410851053539241035
53812653 8 18337389314406896481
6333449 129 18413106173594715498

> <PUBCHEM_SHAPE_MULTIPOLES>
250.58
4.67
2.67
0.59
3.64
0.22
0
-0.29
-0.52
-1.53
0.06
0.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.649

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045404: 6-amino-5-formamido-1,3-dimethyluracil

Structure for CHEM045404: 6-amino-5-formamido-1,3-dimethyluracil