ContaminantDB: Showing structure for CHEM018733: 6,7-Dimethoxyquinazoline-2,4(1H,3H)-dione

120081
  -OEChem-10091913383D

26 27  0     0  0  0  0  0  0999 V2000
    2.9069    1.4843   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.2574    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.5774    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    1.3996   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.4227   -0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.5847    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    0.7432   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.6346    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.4545   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -1.3082    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.7826   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.5950    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -1.3669    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.7915   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    2.0201    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.7744   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.5277   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -2.3806    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    2.4254   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.0668    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    1.2189    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.7344    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    2.5439    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -2.2670   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -0.9658   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -2.5115   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
120081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.54
14 0.69
15 0.28
16 0.28
17 0.15
18 0.15
19 0.37
2 -0.36
20 0.37
3 -0.57
4 -0.57
5 -0.55
6 -0.49
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001D51100000001

> <PUBCHEM_MMFF94_ENERGY>
62.0862

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853286927756400
10967382 1 18336827498324711301
11132069 177 18334570286863133441
11680986 33 18410578408983596784
12382932 28 18338230578299244512
12932764 1 17560520740964912950
13140716 1 18408601452833421986
13296908 3 18333736839911458731
13380535 21 18337962276034579724
13380535 76 18337383937112973689
14115302 16 18115605741958357182
14178342 30 18190170359745912680
14325111 11 18409448094103841325
14648413 74 18411983559427661610
14897335 6 18410285943354582101
14911166 2 18265619783941633998
15196674 1 18409166618873656719
15219456 202 18412546535018861914
15442244 35 18338516344016595600
15536298 74 18413107260179308340
16945 1 18263921034118358034
17804303 29 18337959982632891526
18186145 218 18334852767141610533
20510252 161 18341615940800545833
20525323 117 18265323100348415435
20645477 56 18335419097350552441
20645477 70 18271803493170717319
21501502 16 18409726300357115198
22344851 341 18334568062344147354
2334 1 18337112379342512410
23559900 14 18412826876741475908
2748010 2 18408889563566175198
335352 9 18265332806974537319
495365 180 17845921983757329528
5104073 3 18409731755429682289
69090 78 18410568479509799439
7364860 26 18272369767956261452
74978 22 18410578361802467938
8809292 202 18334864887302118235
9709674 26 18411701031830762943

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.33
2.4
0.75
0.77
0.4
0
-1.14
-0.25
-0.75
0.15
-0.4
0.02
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.014

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018733: 6,7-Dimethoxyquinazoline-2,4(1H,3H)-dione

Structure for CHEM018733: 6,7-Dimethoxyquinazoline-2,4(1H,3H)-dione