ContaminantDB: Showing structure for CHEM004403: 1,5-Naphthalene diisocyanate

18503
  -OEChem-09292103223D

22 23  0     0  0  0  0  0  0999 V2000
   -4.3505   -0.6257    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.6254   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0082   -0.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    0.0077    0.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.2939   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.2941    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    0.5243   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.5240    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.6827   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    1.6829    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    1.9023   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.9021    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    2.4805    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -2.4803   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -0.3164    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.3161   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -2.1760   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    2.1762    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    2.5371   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -2.5370    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    3.5534    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -3.5531   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18503

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.79
16 0.79
17 0.15
18 0.15
19 0.15
2 -0.49
20 0.15
21 0.15
22 0.15
3 -0.48
4 -0.48
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 6 7 10 11 13 rings
6 5 6 8 9 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000484700000002

> <PUBCHEM_MMFF94_ENERGY>
48.3761

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411692214278429586
11132069 177 18271792558125946042
11471102 22 18409736170766909787
11680986 33 17906446985072968619
13140716 1 18195518427136985250
13221675 6 18412820296055064854
13380535 21 18054792780091245273
14787075 74 17968662747320005571
14790565 3 18339936998955813817
15309172 13 18342734122276656259
16945 1 18269537438223302662
18186145 218 17704061911067317824
193761 8 17908699527536181254
19591789 44 18121784086467565831
19784866 170 18338808814595082137
20028762 73 17842559823614640383
20510252 161 18201434757826068208
20588541 1 18410855481729878195
21029758 27 18261678159384208333
21256008 23 18411422834251313027
21501502 16 18124027927722292665
2334 1 17834944652617187334
23402539 116 18271231786148121062
23419403 2 15596019733683439248
23463225 33 18264758862284756538
23493267 7 17822559513377185089
23552423 10 17977659814641075126
23559900 14 17975964376391065858
25610 137 18408605829410182557
2748010 2 18125427614635491703
43471831 8 18337667503987112666
537710 114 18408042931049330852
53812653 8 18410290290056456636
57177213 63 18336545993657814958
81228 2 17766531914051400482

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.97
2.38
0.82
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.913

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004403: 1,5-Naphthalene diisocyanate

Structure for CHEM004403: 1,5-Naphthalene diisocyanate