T3DB: Showing structure for T3D1693: Bromobenzyl cyanide

22044
  -OEChem-10171907033D

16 16  0     1  0  0  0  0  0999 V2000
    1.8358   -1.8670   -1.1318 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.3808    0.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.2546    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -0.6395    0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0838   -1.0524    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    0.9032   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.6926    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    1.2631   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.4652   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.4938    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -1.2309    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.9574    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.5386   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.3140    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    2.1622   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.7449   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.36
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.56
3 -0.14
4 0.57
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000561C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.8234

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272096015014250982
10857977 72 18040433338731646713
12524768 44 18408887300070827015
12716758 59 18042129764930135835
12932741 1 18336550404214746727
12932764 1 18042129769188140963
13839132 238 18262234417667539924
14390081 3 18335697234778763681
15219456 202 18412267207525935686
15310529 11 17346597443920015489
16945 1 17530973466555528835
18380122 1 18337678614814078938
19973954 147 18340206267576764792
20201158 50 18269556044248839654
20645464 45 18335136466647460891
20653085 51 18055919792747922105
20715346 28 18335150777784563203
20871998 184 18122630710537036891
20871998 22 18116735073765888075
21040471 1 17678457450773918751
22802520 49 18266750073173008775
23211744 41 18408599292543986666
23552423 10 17749960968034349907
2748010 2 18260833652960051783
29004967 10 18059573559690853835
3248919 1 18058721416799378059
369184 2 17749379369443426457
5084963 1 16517093895657054971

> <PUBCHEM_SHAPE_MULTIPOLES>
206.76
4.26
1.68
0.98
0.23
0.2
0.13
-0.64
-0.04
1.01
0.27
0.07
0.19
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.414

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1693: Bromobenzyl cyanide

Structure for T3D1693: Bromobenzyl cyanide