ContaminantDB: Showing structure for CHEM014704: 1-Naphthalenecarboxaldehyde, 2-hydroxy-

12819
  -OEChem-09292105183D

21 22  0     0  0  0  0  0  0999 V2000
   -3.0836    0.7426   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.8258    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.3525   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    0.9028    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.3985   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    2.0752    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.5249   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.7764   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    0.9488    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    2.0110    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.4607   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -0.2261    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.6683   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    3.0511    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.5176   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.9027    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    2.9343    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.3747   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.1768    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.5089   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    1.6523   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12819

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.06
21 0.45
5 0.09
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
6 3 4 5 6 8 10 rings
6 3 4 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000321300000001

> <PUBCHEM_MMFF94_ENERGY>
42.6233

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797797381358614
11132069 177 18411131437910815120
12382932 28 18413103952985827976
12423570 1 16454856439514934333
12524768 44 18270121197325077726
13140716 1 18410854360690394002
13380535 21 18339936942988408646
13380535 76 18268986497072528015
16945 1 18338517413569096660
17990270 104 18337107981274785474
193761 8 18338797939247492469
19973954 147 18411139112980326182
20201158 50 18411415077250414414
20588541 1 18341332180289193165
20645477 70 17687735460987547335
20871998 184 18201719539600237255
21501502 16 18409731789319901814
22802520 49 18057901146981902174
2334 1 18339078310406746758
23388829 49 18053655060365449086
23402539 116 18198326378187256917
23463225 33 18408885139871004116
23552423 10 18261114101360463852
23559900 14 18126848184787914510
241688 4 18409448102477407456
2748010 2 18339919415353526292
3312278 4 18410295808989224696
528886 8 18411975845529111578
53812653 166 18271801354456507712
7364860 26 18125441066489296144
8809292 202 18335144154834482858

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.35
2.29
0.61
0.42
0.13
0
-1.07
0.1
-0.67
0.05
0.02
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.524

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014704: 1-Naphthalenecarboxaldehyde, 2-hydroxy-

Structure for CHEM014704: 1-Naphthalenecarboxaldehyde, 2-hydroxy-