ContaminantDB: Showing structure for CHEM009745: 2-Hydroxymethyl-2-nitro-1,3-propanediol

31337
  -OEChem-10091909563D

19 18  0     0  0  0  0  0  0999 V2000
    1.0509   -2.1936   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.3568   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.8649    0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.8031   -0.4159 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.5186    1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.4557    0.3686 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1425    0.0744   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.0571   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    1.3055   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.4264    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3869   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -0.7321   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    1.0650   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.7003   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.4218    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.2301    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.9908    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.7774    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0989    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
31337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
12
14
13
5
16
7
10
8
2
9
11
3
15
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
3 -0.68
4 -0.52
5 -0.52
6 0.8
7 0.24
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00007A6900000001

> <PUBCHEM_MMFF94_ENERGY>
27.3711

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14805795765981790754
13024252 1 16590237957818311000
137420 1 12616695027424011879
14993402 34 17979065316918842268
29004967 10 18262246628243653675
5084963 1 17917144013414169120
5943 1 17186708958184414004
68250623 7 17975664252518305530

> <PUBCHEM_SHAPE_MULTIPOLES>
171.47
1.98
1.94
1.22
0.06
0.18
0.2
0.21
-0.59
-0.01
0.45
-0.01
-0.12
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.113

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009745: 2-Hydroxymethyl-2-nitro-1,3-propanediol

Structure for CHEM009745: 2-Hydroxymethyl-2-nitro-1,3-propanediol