ContaminantDB: Showing structure for CHEM027000: (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene

14540699
  -OEChem-09042104493D

30 31  0     1  0  0  0  0  0999 V2000
    4.2238   -1.3186   -0.3425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.2879   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.7080   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.2841    0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7682    0.3892    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.2955   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.0641   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.8950    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.3236    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.6564   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    1.4399   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.3740   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    1.3206    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    1.2624    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.1353    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -2.4079   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    1.4240    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.1777    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923    0.3895    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    1.0785   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -1.8571   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.1282   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.6781    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.5722    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    2.1530   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    2.1567    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.1323    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.5074    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -2.0201   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -3.3990   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14540699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.08
11 -0.09
12 -0.06
13 -0.06
14 -0.09
15 -0.05
16 0.23
2 -0.56
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 0.7
7 0.28
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
5 3 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00DDDF9B00000002

> <PUBCHEM_MMFF94_ENERGY>
24.4831

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16917071083351326681
10912923 1 17703796958666511480
11858739 19 18412539899194208588
12107183 9 17912939279081167560
12236239 1 18343584058097936169
12555020 224 18261107491490723935
12596602 18 16917345966038677578
12670546 56 17988926664851976008
13167823 11 18201999962352125742
13533116 47 18272370888779247712
13544592 145 18186804673349546458
13551218 46 18412263921659955894
13675066 3 18114464569053013473
14252887 29 18408039628878973728
14386348 63 18187367640725410546
15048467 5 8213877980686532495
15848702 151 18412545400989428630
17834072 8 17748821930033266157
1813 80 17603307055197523964
19141452 34 18410293639925472583
19489759 90 16917354735950354785
200 152 18201437016872954641
20374829 77 18260546685020921218
20403669 9 18336266735322494658
20621476 91 14548440492851178167
20645477 70 18261390083453785004
20871999 31 17023189275928254180
21279426 13 18189046499859170293
21354914 88 18410855460581920400
21728266 224 17417804106326665775
220451 1 18201728395775205149
2215653 11 18260828189640416494
22224240 67 18271232942259507184
22485316 2 18272651294066573168
23016692 55 18341626867508433982
23402539 116 18131067165063519149
23557571 272 17458057167296516356
23559900 14 18190180277274454336
23590187 198 18343022194286034839
2871803 45 18040152886558500210
3004659 81 17895196572303634350
34797466 226 12179846069827490643
4072396 5 16343707607784492037
5104073 3 18060426836728035499
5207 123 18335984182007825452
543368 44 11386378053203243623
573450 72 17704076191912685281
59755656 215 17822283553570830223
633830 44 17385720348174456925
960060 61 18187092762892423862
9709674 26 18261677068688920250
9971528 1 18334293201765187508
9981440 41 17040631163645320041

> <PUBCHEM_SHAPE_MULTIPOLES>
321.38
12.5
1.86
0.92
5.66
0.52
-0.09
5.5
0.4
2.6
0.26
-0.43
0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.483

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027000: (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene

Structure for CHEM027000: (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene