ContaminantDB: Showing structure for CHEM006677: 2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS)

101003
  -OEChem-09042104363D

24 25  0     0  0  0  0  0  0999 V2000
   -0.0416    0.8710    0.0547 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.7852    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.1940   -0.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    0.3415    0.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.5851   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -0.2034   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    0.1432    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8974    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.6266   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    2.3774    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017    0.5640   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -0.3079    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.7498   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.9957   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.2993    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.0726   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    1.2095   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    2.6455    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    2.7821    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.8653   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.0884   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -0.6749    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.8241   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -1.4430   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
14
8
16
9
7
2
22
11
5
19
13
6
3
15
26
21
17
12
25
20
10
23
24
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.14
11 -0.15
12 -0.01
13 0.16
14 0.16
17 0.15
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.62
4 -0.62
5 0.41
6 -0.04
7 0.41
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 6 9 11 12 rings
6 3 4 7 8 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00018A8B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.423

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334852827207946461
11471102 20 18412823586342762078
11615757 297 18202568388478357825
12346645 6 18202283606614271182
13167823 11 18202278134952874551
13296908 3 18187364333189168349
13675066 3 18259705618565245693
14251717 144 18343018882876916134
15219456 202 18335136509692163773
15242439 84 18187081724436069743
15375358 24 18333448750721990083
17834072 33 18272365421417820127
17834074 16 18334576836867322035
18186145 218 17822005398166073761
1986462 14 17603304834831020847
200 152 18060414699240010113
20279233 1 18259706696559981931
20645477 56 17967811614304883581
20645477 70 18341891861825594343
20671657 53 18340774719630932798
21065201 7 17167858656255249617
22485316 2 18408039606844870347
22943178 12 18259702320019793419
23402539 116 14923940141606994926
23402655 69 18342738511701428428
23557571 272 17385437696529636637
23559900 14 17968095300551331070
26918003 58 18409446972900937075
3060560 45 18059861658161380182
42 15 18334860502366992007
4214541 1 18409730634538325021
449060 50 18336265742499039301
5104073 3 18409450310507154195
522135 26 18412825776538732182
77779 3 18408887343310565741
9709674 26 18262241126591332419

> <PUBCHEM_SHAPE_MULTIPOLES>
276.13
9.8
1.66
0.77
5.85
0.48
0.01
-0.43
-0.27
-2.06
-0.07
0.53
0.01
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.945

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006677: 2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS)

Structure for CHEM006677: 2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS)