ContaminantDB: Showing structure for CHEM015911: N-Methylephedrine

6918907
  -OEChem-10091911083D

31 31  0     1  0  0  0  0  0999 V2000
    0.6581    0.6516   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.0983   -0.0092 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4558    0.1169    0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4902   -0.2539   -0.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3525    1.5727    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.2457    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -1.4853   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.1863   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -1.3141    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    1.0017   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.2519    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    1.0641   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -0.0629    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5455    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.5436   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.2629   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.2704    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.7725    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    1.8322    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.2674    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -0.0831    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.3301    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -1.6594   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -2.2115    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.5487   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.3260   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2434    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.8985   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -2.1290    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.9905   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.0141    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
6918907

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.45
2 -0.96
26 0.4
27 0.15
28 0.15
29 0.15
3 0.5
30 0.15
31 0.15
4 0.42
6 0.5
7 0.5
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006992FB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17060621079437437956
10465860 250 18341045221119222178
10608611 8 18413665811891345209
12251169 10 18130787914304549515
124424 183 18272647909442296961
12500047 106 18188198828334344477
12897270 3 8214146265317452090
12932764 1 17988646332257158743
13296908 3 18343585118580558582
13581323 91 18409171030100572751
14993402 34 17022625273280577079
15219456 202 18272652324631792950
15309172 13 16989124266315312766
15653759 3 18411699893738003361
16945 1 18114739335089957901
17804303 29 18335989691997406127
17834069 15 18411418384454269131
18186145 218 8142089766622921678
19049666 15 18197777695983193824
19422 9 15791735169880557874
200 152 17417799665630882471
20201158 50 18272933812604207883
20279233 1 18342172263144642818
20281407 28 18334019380092806290
20361792 2 16226040123921597255
20645464 45 18202569484058982531
20645477 70 17703504377236715550
20711985 327 17167857595324611052
20715346 28 18343300357795468126
21501502 16 18126845121468273801
23402539 116 18202271508108136213
23559900 14 18339362947080910534
305870 269 14189311325922523045
369184 2 18202282528677647907
449060 50 18412824711692953744
5084963 1 18186526505471260333
57812782 119 18412823594821972363
69090 78 18273490187427137135
7364860 26 18044106862830556724
77492 1 16588032298516390367

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.37
1.45
1.09
1.29
0.05
0.23
0.62
-1.63
0
-0.12
0.35
-0.13
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.565

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015911: N-Methylephedrine

Structure for CHEM015911: N-Methylephedrine