ContaminantDB: Showing structure for CHEM062468: 3-Propoxyprop-1-yne

104416
  -OEChem-09202620223D

17 16  0     0  0  0  0  0  0999 V2000
    0.0753   -0.1884   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.6003    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.4578   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.0188   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.7514    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    0.0621    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -0.5014   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -1.2604   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.2400    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.0858   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.0938    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    0.6307   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -0.7638    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224    0.6525    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.3967   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.3807    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -1.0015   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  3  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104416

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
17 0.18
3 0.28
5 0.48
6 -0.2
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 7 hydrophobe

> <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>
000197E000000001

> <PUBCHEM_MMFF94_ENERGY>
3.7037

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14620795998399631163
12932764 1 15647323195459504553
14325111 11 18410856594031182947
21293036 1 14129063620664545006
3248919 1 16056610897061877661
5460574 1 9223234048256331168

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.49
0.81
0.6
0.62
0.03
0
-1.09
0
-0.07
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.696

> <PUBCHEM_SHAPE_VOLUME>
90.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM062468: 3-Propoxyprop-1-yne

Structure for CHEM062468: 3-Propoxyprop-1-yne