ContaminantDB: Showing structure for CHEM009920: 5,7-Dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

11194901
  -OEChem-10101914523D

23 24  0     0  0  0  0  0  0999 V2000
    0.2638    2.6455   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.6014   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.3309   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -1.3652    0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.4167   -0.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -1.7555    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -1.3089    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    1.3532   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.0089    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.0534   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.3870   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -0.8543    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    3.4643    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -1.9827    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    1.7715   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    4.4094    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    3.0124    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    3.7008    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.6865    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.2934    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.5741   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -2.0737    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.3694    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11194901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.14
11 0.59
12 0.6
13 0.28
14 0.28
15 0.15
19 0.4
2 -0.43
20 0.4
3 0.6
4 -0.58
5 -0.71
6 -0.57
7 -0.88
8 0.05
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 7 donor
4 3 4 6 9 cation
4 5 6 7 12 cation
5 3 5 6 9 12 rings
6 3 4 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>
2

> <PUBCHEM_CONFORMER_ID>
00AAD21500000001

> <PUBCHEM_MMFF94_ENERGY>
38.2978

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.751

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762055845174537797
108231 29 18335703883335507523
10967382 1 18121781900302429167
12032990 46 18409733966932183078
13380535 76 17548125641479265516
14817 1 11642790224983553453
15490181 8 17330824726123150367
15906896 17 17767673971667110293
16945 1 18122626046154651918
193761 8 18410011078512232429
20510252 161 18341045203939320642
20645477 70 18048305941383311007
20871998 184 18200870656546786622
20871998 22 18342187639038223255
21029758 11 18411693313979967981
21524375 3 16975035935987156268
221490 88 17974572708493382595
2334 1 18410291440733178061
23402539 116 18271231747150991695
23557571 272 18270125600004244430
23559900 14 18195235625917771626
241688 4 18410292471583501129
2748010 2 18411407414975939484
3071541 12 18122912198562088765
3071541 250 18338248170432275021
3312278 4 18262516979170775438
54173680 148 18193839241032427026
5493415 88 18335979869639237339
7364860 26 18052540155696320281
81228 2 18193564363067421953

> <PUBCHEM_SHAPE_MULTIPOLES>
251.47
4.43
3.13
0.63
0.18
3.26
-0.02
-3.99
-0.15
0.15
-0.48
0.03
0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.289

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009920: 5,7-Dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Structure for CHEM009920: 5,7-Dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine