ContaminantDB: Showing structure for CHEM042983: enallylpropymal

95636
  -OEChem-09292114073D

32 32  0     1  0  0  0  0  0999 V2000
    0.2331    1.2079    1.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -1.6913   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.2112   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.1708    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.3802   -1.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    0.2955   -0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4756    1.4146   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.3063    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.5943    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.0251   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.1957   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.7757   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.8151   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.7624    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.6694    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.7449    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.4055   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    0.1593   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.2481    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3038   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.9676   -3.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.2446   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.9218   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    3.5578   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    3.0009    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -2.1825   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.7317    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.0535    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    1.6389    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.7681    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -2.4849    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.8322    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95636

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
15
12
3
14
17
5
16
13
7
8
2
10
9
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.57
13 0.69
14 -0.29
15 0.3
16 -0.3
2 -0.57
26 0.37
27 0.15
3 -0.57
31 0.15
32 0.15
4 -0.42
5 -0.49
6 0.12
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 4 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001759400000001

> <PUBCHEM_MMFF94_ENERGY>
46.7729

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17533498932821158863
12326174 3 17246118801406839345
12423570 1 13769577125732207253
12725867 57 15794541325813854391
13024252 1 14708079595025448836
141345 1 11072640991746220037
14617773 55 16008749078474044816
14817 1 18040995081793944117
16945 1 18127415763539232803
17844478 74 18411426098384331386
18534176 82 18116715110324820836
19765921 60 17186152068409164064
20511035 2 16049027269091452066
21524375 3 17398651420845176052
23419403 2 18412539942307756017
23557571 272 18040994059766047720
25 1 17261591773220417284
2748010 2 18059842966215521134
305870 269 12678081994384947459
430814 3 14404068942219293399
576247 118 17968662742998410867
5845 1 14305760254686287725
7364860 26 17684960254730315601
81228 2 17822295634992320825

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
3.67
2.23
1.93
1.6
1.37
-0.05
-2.29
0.4
-1.82
-0.02
0.35
-0.1
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.849

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042983: enallylpropymal

Structure for CHEM042983: enallylpropymal