ContaminantDB: Showing structure for CHEM060077: 1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione

2801167
  -OEChem-09192602303D

31 32  0     0  0  0  0  0  0999 V2000
    4.2170   -0.0992   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.2540   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -2.3635    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.4031    0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.9845   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.0388   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2136   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    0.0793    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.2595    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.4609   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.7751    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -1.3618    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.1513   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.3142    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    2.1751   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.0955   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.4450   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -2.1611   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.7880    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.7503    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -1.0977   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.4428   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.6988    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    1.0408    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.3466    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    3.0358   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    2.0012   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4287    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -0.8631    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    0.5316   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.7805    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2801167

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 -0.14
13 0.69
14 0.62
15 0.3
16 0.3
2 -0.57
25 0.15
3 -0.57
4 -0.84
5 -0.47
6 -0.42
7 0.37
8 0.37
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
002ABE0F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7573

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343297063740382832
11132069 177 18410289237446720744
12173636 292 18192428563583105573
12236239 1 17313103042888973242
13140716 1 18264211490425430049
13214271 11 18342449391730306190
13296908 3 18342740753648203910
13538477 17 17894909637500493482
14614273 12 17968649415751717567
14911166 2 18408316688475966095
15219456 202 18131631192752681034
15375358 24 18342731923026326503
15669948 3 18334570239665933539
16945 1 18408037407963766795
18175812 5 18131069359327258966
18186145 218 18058732377508574576
19049666 15 18058733481446915018
200 152 16702018668936442006
20201158 50 18202284688809009366
20279233 1 18273496771290131398
20510252 161 18270680861977002225
20645476 183 17385729101418240883
20715346 28 18059853995433171858
20871999 31 18408893918525772589
21029758 11 18342731915006591245
21501502 16 18191871343073540317
22213442 358 18339927124714262588
22802520 49 18128825153110789526
2334 1 17975976784893968499
23402539 116 18336538400372121446
23557571 272 18342745087623542700
23559900 14 18340487764671831910
2748010 2 18342457019397149054
474 4 16661505063415729980
6049 1 18130793373387239976
6333449 129 18412824659688986125
69090 78 18131626785995124143
7364860 26 18053384580531993984
77492 1 17312821567817330066
81228 2 18335991886847033409
8809292 202 18335703879082686227
9709674 26 18271529697653969878

> <PUBCHEM_SHAPE_MULTIPOLES>
296.72
6.8
2
0.9
1.24
0.36
0.03
-0.48
-0.32
-1.43
-0.12
0.81
-0.05
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.839

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060077: 1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione

Structure for CHEM060077: 1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione