ContaminantDB: Showing structure for CHEM027745: (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol

131751455
  -OEChem-09042105293D

27 28  0     0  0  0  0  0  0999 V2000
    1.5081    0.0379   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -2.2796    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.6445    0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.9522   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    0.1705    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.5851   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -1.3227    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.3937   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.7583    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    1.0741   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    1.7288    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.0309   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.0514    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.0193   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    2.0267   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.7094   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.5093    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128    0.3606   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.8577    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -1.7014   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    2.4047   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.0318    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.5872    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    1.2805    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -1.1101   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -0.7960   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.9356   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
10
6
9
5
7
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 0.09
11 -0.15
12 -0.04
13 -0.15
14 0.46
2 -0.68
21 0.15
22 0.06
23 0.15
24 0.15
27 0.4
3 -0.7
4 0.14
6 -0.12
7 0.25
8 -0.11
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5E1F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9836

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411411851920314377
10618630 7 18335422369767095708
10751810 167 16660362571749314485
10922523 26 18335136522729910093
12032990 46 18335423482506536133
12186901 62 17240761731996358621
12932764 1 17632013177484014157
13296908 3 18410291436528005005
14252887 29 18335985379813318129
14350558 41 18335425672834401196
14866123 147 17262444998401141978
15219456 202 18341326777283794176
15653759 3 18409730672728761573
15775835 57 12319473094272425477
17804303 29 18410863139793515773
17834074 16 18409449184846037006
19049666 15 18340759356243251969
19107657 162 18188772880593713835
200 152 17703782652858221413
20201158 50 18413389821614004870
20279233 1 18410568521990175320
20281407 28 18408609158025765148
20281475 54 18409736153086010308
20361792 2 16443615908937652237
20645477 70 18131626777151709452
20871999 31 17894635829013987292
22169311 21 18411128160671471997
22485316 2 18410573989515081244
23559900 14 18408599249937250484
69090 78 18271800272467523463
7364860 26 18046070616304570132
8809292 202 18408606933079588595
9709674 26 18263925604100958019

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.36
1.92
0.83
1.24
0.59
0.03
2.69
0.16
-0.81
0.17
-0.14
-0.14
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.226

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027745: (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol

Structure for CHEM027745: (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol