ContaminantDB: Showing structure for CHEM020885: 2-Chloropropionitrile

519225
  -OEChem-10091915433D

9  8  0     1  0  0  0  0  0999 V2000
   -1.3412   -1.3454   -0.1609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.1098   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1150    0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1170    1.3523   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.0122    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    0.1491    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.2603    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    1.4357    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.3386   -1.3004 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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.29
2 -0.56
3 0.49
5 0.36

> <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>
1

> <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>
0007EC3900000001

> <PUBCHEM_MMFF94_ENERGY>
0.57

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8718011749528049899
16714656 1 18410296899926709631
20096714 4 18044096748182372768
21015797 1 10087642610813017233
21040471 1 18194396684742803408
23552449 1 18411975879841747344
24536 1 17418096481761334328
29004967 10 17976540829605335467
5943 1 17478376283257089761

> <PUBCHEM_SHAPE_MULTIPOLES>
99.79
2.14
1.39
0.67
1.03
0.13
0.02
-0.4
-0.2
-0.87
-0.13
-0.06
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.671

> <PUBCHEM_SHAPE_VOLUME>
67.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020885: 2-Chloropropionitrile

Structure for CHEM020885: 2-Chloropropionitrile