ContaminantDB: Showing structure for CHEM027641: (S)-Homostachydrine

441447
  -OEChem-09042105243D

26 26  0     1  0  0  0  0  0999 V2000
    1.5035   -0.8496   -1.1182 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7675    0.3686    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.9693    0.0046 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4559    0.1779    0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3433    0.1294   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.1707    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -1.1933   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -1.9925    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    1.4844    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    2.2094   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.1328   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.7932    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.0284   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.7270   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.0083    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -1.7655    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -1.7864   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.0206    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.8650    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.4135   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    2.0493    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.6421    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    2.1332    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.7880    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.8884   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    2.8000   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
441447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
10 0.5
11 0.91
2 -0.9
3 -1.01
4 0.4
5 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 11 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006BC6700000001

> <PUBCHEM_MMFF94_ENERGY>
29.7383

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17984989193622286273
12423570 1 8285078079755081529
13024252 1 15864067684880623802
137420 1 13394461077464042109
15557651 10 17691437138105452020
16945 1 17917704729694478611
18185500 45 18115848772466386571
21040471 1 18194686960170690192
241688 4 18409442566248744985
29004967 10 17916304029211442690
369184 2 17967524701319067432
430814 3 17697600996006463761
4369600 1 18194932293256191343
5084963 1 17409343106420607221
528862 383 17544200380831419491
54338 74 18261383503131442400

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
2.47
2.09
1.18
1.27
0.46
0.06
-0.16
-0.16
-0.73
0.03
-0.19
0
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.053

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027641: (S)-Homostachydrine

Structure for CHEM027641: (S)-Homostachydrine