ContaminantDB: Showing structure for CHEM015512: 2-Propenenitrile, 2-chloro-

70198
  -OEChem-10091910553D

7  6  0     0  0  0  0  0  0999 V2000
    1.4564    1.2876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    0.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -0.1396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    0.0304   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.4724   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.2568   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70198

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.14
2 -0.56
3 0.2
4 -0.3
5 0.49
6 0.15
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0001123600000001

> <PUBCHEM_MMFF94_ENERGY>
1.3971

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294127259412047938
20096714 4 18340487888587560264
21015797 1 8933352231472885122
21040471 1 18194683898033217764
29004967 10 18265054626327601634
5943 1 8518515028492080614

> <PUBCHEM_SHAPE_MULTIPOLES>
99.79
2.2
1.36
0.61
0.99
0.19
0
-0.56
0
-0.81
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
173.731

> <PUBCHEM_SHAPE_VOLUME>
64.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015512: 2-Propenenitrile, 2-chloro-

Structure for CHEM015512: 2-Propenenitrile, 2-chloro-