ContaminantDB: Showing structure for CHEM007996: Dinitramine

34468
  -OEChem-10091909203D

35 35  0     0  0  0  0  0  0999 V2000
   -3.8315   -1.7294   -0.0345 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.1498    1.0286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    0.1300   -1.1459 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    3.4334   -0.1012 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8780    2.5120   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -3.5695   -0.0248 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.3462   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.1156   -0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    2.4274   -0.0915 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0409   -2.4560   -0.0383 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1827    2.1581   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.0085   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.1320   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.1656   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.2071    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -1.2741   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    1.0069   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -0.2587   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -1.3993   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.1563   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.1853    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.4252   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.5583   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.1461   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -0.6303    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.1288    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.3775   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.5940   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -1.1441   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.1625   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.0378    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.7434    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.2504    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    3.0926   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.0534   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  4   4  -1   6  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
34468

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.91
11 -0.9
12 0.1
13 0.13
14 0.37
15 0.37
16 0.13
17 0.1
18 -0.14
19 -0.15
2 -0.34
22 1.16
27 0.15
3 -0.34
34 0.4
35 0.4
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 cation
1 11 donor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 cation
6 12 13 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000086A400000001

> <PUBCHEM_MMFF94_ENERGY>
115.4313

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18202556263913153183
10967382 1 18266459991113439903
11578080 2 17414963938938203737
11680986 33 18050575341371016720
12236239 1 17675919907339879560
12553582 1 18409449189520754017
13140716 1 18194401319344721563
14178342 30 18268700637124223017
14790565 3 18338537303326092693
1601671 61 18336833000536890493
16752209 62 18335974290392492773
16945 1 18410570699807424847
18186145 218 18342458183544204711
193761 8 17905891370628296182
19591789 44 18338243776696685318
20028762 73 17912932965701684759
20233049 118 18187363259458102116
20511035 2 17549804608820098582
20559304 39 18335134297736462152
20600515 1 18269540801636662360
20645477 70 18190450744439259415
20905425 154 18126568912253545158
21421861 104 17826237289435273851
21452121 199 17973712593883869970
21501502 16 18122628253673013439
23184049 29 17905040352939585322
2334 1 17833829748143185599
23402539 116 18342459244659668190
23419403 2 15018986157296891512
23493267 7 17749115495074091250
23559900 14 18049151177629329350
2748010 2 18195519290678599567
3060560 45 18410851105042100974
350125 39 17978798904371365288
394222 165 17531250612385034032
589210 1 17834394518993961334
7364860 26 18055638570921489864
81228 2 17974561403959884161

> <PUBCHEM_SHAPE_MULTIPOLES>
387.53
6.2
3.05
1.18
2.59
0.01
-0.58
-0.76
0.96
-0.23
0.18
-1.02
0.09
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.648

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007996: Dinitramine

Structure for CHEM007996: Dinitramine