ContaminantDB: Showing structure for CHEM017929: (2E)-3-Phenylprop-2-enenitrile

1550846
  -OEChem-10091912593D

17 17  0     0  0  0  0  0  0999 V2000
    4.4808   -0.1480    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.2201    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0859    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -1.2963    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.3157    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.0665   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.2395   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.4596    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.4370   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.1124   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.9534    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -2.3212   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    2.3323    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.9043   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.4184   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.4591    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.4380   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1550846

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.49
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A9FE00000001

> <PUBCHEM_MMFF94_ENERGY>
22.372

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17095510821122805812
13024252 1 16008749113255698337
13380535 76 18411138008889433710
14144814 61 18334292050639598938
14325111 11 18410575072147416162
15219456 202 17988090980106308359
15775835 57 18188209801527522881
20201158 50 18059859458584067190
20279233 1 17704077287314085630
20645464 45 17988649588100766847
20871998 184 18201162164857510863
23402539 116 18271799129895264749
23552423 10 18116431638272797749
369184 2 15719389542719935513
6333449 129 18342737416526874909

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.4
1.25
0.62
6.74
0.02
0
0.01
-0.18
-0.97
0
-0.03
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.193

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017929: (2E)-3-Phenylprop-2-enenitrile

Structure for CHEM017929: (2E)-3-Phenylprop-2-enenitrile