ContaminantDB: Showing structure for CHEM056345: 2,3-Quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-

21889397
  -OEChem-09162614333D

24 25  0     0  0  0  0  0  0999 V2000
   -3.3920    0.9649   -0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.5413   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.0866    0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    1.3918   -0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.3588    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.8297   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.5958   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -0.7852   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -1.5932    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    1.1838   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.0076   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    0.3779   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.8774   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.6208    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    1.3491    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    2.2622   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.6724    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.3975   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -2.3690    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.8329   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -1.4157   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    1.7653    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.1174    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.4850    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21889397

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.1
12 0.08
13 0.63
14 0.63
15 0.28
16 0.15
17 0.15
18 0.37
19 0.37
2 -0.57
20 0.4
21 0.4
3 -0.57
4 -0.55
5 -0.55
6 -0.9
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
014E017500000001

> <PUBCHEM_MMFF94_ENERGY>
57.4924

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340757191521731871
10130415 120 18339919329591376032
10608611 8 18410569612970027188
10967382 1 18337952272934291679
11132069 177 18409720751385917448
11471102 20 18409724036919958348
12251169 10 18337954484884647209
12382932 28 18412827979909813065
12491281 212 18412271635563365129
12932764 1 17458615684057184230
13140716 1 18410011026613467795
13296908 3 18411138060581690758
13380535 21 18409737265419028511
13380535 76 18341331098400734727
13897977 150 18410569595774197429
14144814 61 18409164441367442192
14325111 11 18410009965862085892
14445660 50 18412549816379417265
14897335 6 18411696582629428341
15196674 1 18410292531918647798
15219456 202 18411702105683109814
15375462 189 17895469207562657554
15442244 35 18410291385167628586
15536298 74 18413387653087900580
15775835 57 18409735066406549780
16945 1 18264199210517948431
17844478 74 17603871053017366109
18186145 218 18408884014499973492
19422 9 18409729586022946926
200 152 18201427138965255903
20510252 161 18271811280141486761
21267235 1 18410018744712325111
21501502 16 18410291445038779350
2334 1 18337670931127999463
23402539 116 18059564764399802013
23402655 69 18341880863189640629
23463225 33 18335417967641843142
23559900 14 18343863312856168424
2748010 2 18409727391268181135
335352 9 18266458715508179358
5104073 3 18409727383010511170
528886 8 18411130312333951891
53812653 166 18341890818174811080
69090 78 18412258416028457311
7364860 26 18268709416264397782
8809292 202 18260833678540269874

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
6.68
1.89
0.66
0.36
0.23
-0.04
-1.3
-0.84
-0.35
-0.04
-0.25
-0.07
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.322

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056345: 2,3-Quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-

Structure for CHEM056345: 2,3-Quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-