ContaminantDB: Showing structure for CHEM044019: Dicyclanil

3081364
  -OEChem-10101915263D

24 25  0     0  0  0  0  0  0999 V2000
    2.1735   -0.8452   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.7872   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.5547   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    2.4229   -0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.2574    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    0.6887    0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.1440   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.8732    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.1038    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.5216   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    1.0603   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.2098    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0936    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.4226    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    0.7206   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.5857    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.9281    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.2927   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.0468    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.8359   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.0996   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    2.7117    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.2479    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -2.3416   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081364

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.67
10 0.72
11 0.41
12 0.41
13 0.07
14 0.48
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.62
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.62
4 -0.9
5 -0.9
6 -0.56
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10

> <PUBCHEM_CONFORMER_ID>
002F049400000001

> <PUBCHEM_MMFF94_ENERGY>
57.5013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342735213578151056
11132069 177 18412263951914273624
11401426 45 18410570674296252973
11543360 7 15985090929781778045
12119455 92 17489584550155952446
12251169 10 18333729109487186572
13214271 11 18343017839052157334
13380535 76 18412546491916617535
14897335 6 18411135814182101559
15219456 202 18131078121229679334
16945 1 18336838514989665757
17846911 113 18411416198236878656
18175812 5 18201720686736053428
193761 8 17905893930829731181
200 152 16917345935483094462
20279233 1 18060145340498007966
20510252 161 18270963418947926249
20528008 55 18343017791844342680
20645477 70 16916795024676497422
20871998 184 18272937166910655159
21501502 16 18119254106006555597
23402539 116 18340760486141053693
23557571 272 18200325432102912806
23559900 14 18413392021386431318
2748010 2 18195245739932380709
5104073 3 18339077194205776690
53812653 166 18342454850512400744
6333449 129 18341610442683217886
69090 78 18272928314956469806
7364860 26 18197215850354040366

> <PUBCHEM_SHAPE_MULTIPOLES>
258.23
7.4
1.8
0.66
4.56
0.06
-0.04
-1.06
-0.84
-1.28
-0.01
0.24
-0.05
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.69

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044019: Dicyclanil

Structure for CHEM044019: Dicyclanil