ContaminantDB: Showing structure for CHEM015316: 1-Naphthalenecarbonitrile

6846
  -OEChem-10091910513D

19 20  0     0  0  0  0  0  0999 V2000
   -3.1130   -1.8078    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    0.8102    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.0421   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    2.1351    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.5770   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.5160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    1.3644   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    2.4090   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.8509   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.8064   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.9827    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -2.4254   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.9673    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    1.3166    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    1.5989   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    3.4383   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.8800   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -1.0203   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6846

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.48
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
4 0.07
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001ABE00000001

> <PUBCHEM_MMFF94_ENERGY>
32.4582

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050287269102876355
11206711 2 18408326579142070692
12524768 44 17981046314638783886
13380535 76 17836637535462402326
14251717 144 18051686947927729567
161256 15 18341048630917261416
16945 1 18122626042007514052
193761 8 18410575071841967749
19973954 147 18338798884292901638
20645477 70 17976529843786445607
20871998 184 18129658595471948719
20871998 22 18342468044610158207
21040471 1 17762336907892267168
21501502 16 18337393738439339712
2334 1 18410573998052183780
23388829 49 18268985560700884237
23552423 10 18261117326912499676
23559900 14 17550952486882859950
241688 4 18409730633968645657
2748010 2 18411975854040015828
54173680 148 18194402182459477138

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.76
2.57
0.61
0.14
0.52
0
-1.83
0
-0.92
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.576

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015316: 1-Naphthalenecarbonitrile

Structure for CHEM015316: 1-Naphthalenecarbonitrile