SynCED: Showing structure for CHEM043265: 3-vinyloxypropan-1-amine

4386396
  -OEChem-10101914593D

18 17  0     0  0  0  0  0  0999 V2000
    1.2120    0.3899   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.3243    0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.3672   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -0.5021    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.4714   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.2958   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    0.1880    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    0.9467   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    1.1062    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.0566    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.2361   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.1922   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.0206    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    0.8512   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    1.0191    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.3009   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -0.4216    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.1968    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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 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  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4386396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
9
22
21
6
4
20
11
7
18
15
10
16
5
14
12
19
13
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
14 0.36
15 0.36
16 0.15
17 0.15
18 0.15
2 -0.99
4 0.27
5 0.28
6 -0.07
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
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>
0042EE5C00000001

> <PUBCHEM_MMFF94_ENERGY>
6.3487

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411981364330030209
12932764 1 14129333043931368047
14325111 11 18412263943160925630
14390081 3 17989487402923308025
5460574 1 8790887380317088070

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
6.23
0.73
0.61
0.16
0.04
0.01
-0.45
0.49
0.07
0
-0.07
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
233.289

> <PUBCHEM_SHAPE_VOLUME>
88.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM043265: 3-vinyloxypropan-1-amine

Structure for CHEM043265: 3-vinyloxypropan-1-amine