ContaminantDB: Showing structure for CHEM026949: 4-Hydroxybenzyl isothiocyanate

160611
  -OEChem-09042104453D

18 18  0     0  0  0  0  0  0999 V2000
   -5.0197    0.0547   -0.1191 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    0.0343   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.0393   -0.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.0198    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.0391    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    1.1970    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.2188    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.2150   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -1.2009   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    0.0161   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    0.0007   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.9247    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.8291    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.1380    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -2.1735    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.1697   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -2.1379   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.9586   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  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>
160611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
2
3
10
14
9
7
6
12
5
11
4
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.27
10 0.08
11 0.57
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.53
3 -0.55
4 -0.14
5 0.39
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002736300000001

> <PUBCHEM_MMFF94_ENERGY>
21.5698

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084700002189
11401426 45 18341608231170497952
11471102 20 18408884035795403181
14911166 2 18410582794688544654
14993402 34 18060142041709774110
15477762 27 18342457036524329159
16945 1 18338812164569125402
18186145 218 18410284826995251605
20201158 50 18334297556439642659
20606313 2 18408039623739831564
20645477 70 18337668608036560679
21119208 17 18060137643800354517
21293036 1 18409168813681137742
22485316 2 14189573031460136765
23402539 116 16660638579301352527
23402655 69 18410288082670295405
2748010 2 18051144880168059192
4047638 21 17240485814142917052
522135 26 18412823569337018111

> <PUBCHEM_SHAPE_MULTIPOLES>
219.37
7.75
1.16
0.73
8.11
0
-0.04
0.14
1.45
-0.76
-0.06
0.12
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.451

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026949: 4-Hydroxybenzyl isothiocyanate

Structure for CHEM026949: 4-Hydroxybenzyl isothiocyanate