ContaminantDB: Showing structure for CHEM007986: N-Methyl-N-1-naphthyl acetamide

22194
  -OEChem-10091909183D

28 29  0     0  0  0  0  0  0999 V2000
    3.2368    0.6995    2.1693 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7576   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -0.1803   -0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.1247   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.6955   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.4525    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -2.0651   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    1.5051   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.8329    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.3675    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.6328    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.1110   -2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    2.3048   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.2926   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    1.7371    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    0.1812    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.7015   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.9909   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -2.2981    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -0.0548    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -3.6990    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -1.1322   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.4610   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.3658   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    3.3711   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    2.3603    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.7411    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -0.8673    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22194

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 0.57
15 -0.15
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.48
5 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 5 6 7 9 11 rings
6 4 6 8 10 13 15 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>
000056B200000001

> <PUBCHEM_MMFF94_ENERGY>
67.2728

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
12716301 132 18410864273511940226
13140716 1 18048617081566474003
13538477 17 17968381250688804774
13571099 52 17988347196427661312
13764800 53 18412550907237742185
13898156 1 17677340531527823190
14817 1 14283956290556826294
15775835 57 18334299746983720504
15852999 172 17825646890699193869
16945 1 18335999626673330935
17804303 29 18191872219352714470
18186145 218 18057898943658280789
19049666 15 18059308551829772038
20510252 161 18340498849475780361
20511035 2 18118974585440768903
21524375 3 18270676450908237447
21947302 44 17703506597586873776
22112679 90 17822865293515561500
22802520 49 18055385502715784391
23175994 123 17202504242251272508
2334 1 17761231194663914847
23388829 49 16760561371209913103
23402539 116 18270111448298273495
23493267 7 17243052031559235707
23526113 38 17630908026906940286
23557571 272 18128550429537844687
23559900 14 18197803037213725694
23598294 1 18189064242453180042
25610 171 18339364187651147939
27216 239 17485901319463239360
2748010 2 18046081362897572927
305870 269 18190740821613030131
3071541 236 18259981600331785779
4072396 5 18113334181580190209
7097593 13 18042665279038431970
7364860 26 17836648518031661159
77492 1 17458348588778686790
81228 2 18196949965950196227
90316 7 18040702671630570348

> <PUBCHEM_SHAPE_MULTIPOLES>
311.15
4.95
2.37
1.45
1.42
0.91
0.07
-2.28
-1.3
-1.75
-0.06
1.78
-0.23
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.477

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007986: N-Methyl-N-1-naphthyl acetamide

Structure for CHEM007986: N-Methyl-N-1-naphthyl acetamide