Showing structure for FDB023211 (N-Methylputrescine)

439791
  -OEChem-03122000303D

21 20  0     0  0  0  0  0  0999 V2000
   -2.4837   -0.4644   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.3702    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.5084   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.3492   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.3665   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.4707    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855    0.3575    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -1.1641   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -1.1554    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.9881   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.0207    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.0016   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.0226    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -1.1027    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.1394   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.0690    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -0.2889    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    0.9975   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.9830    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    1.0018    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.9677   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
17
10
29
11
27
2
30
9
21
6
8
13
3
25
19
4
15
22
14
18
26
5
20
24
16
12
23
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
16 0.36
2 -0.99
20 0.36
21 0.36
5 0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0006B5EF00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.8646

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856559645096809
14325111 11 18410855455854455911
14390081 3 18412823577436504777
5460574 1 9367347037372209030

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
6.47
0.76
0.59
0.3
0.02
0
-0.69
0.06
-0.02
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.78

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI