Showing structure for FDB003317 (Methyl octynecarboxylate)

8137
  -OEChem-09042103343D

28 27  0     0  0  0  0  0  0999 V2000
   -4.3912    0.5174   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -1.6490    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6915    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.4137    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    0.1046    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    0.1692   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.1791    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.9257   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.6021    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    0.1312    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -0.4391    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    0.0325   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.3197    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    1.3376   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.0514    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -1.0510   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.5362    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.5455   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.8208   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    0.7871    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.8217    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.8212   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -1.5410   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -1.5787    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -0.4866   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.6061   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085    0.8933   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.5131    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 -0.1
11 0.83
12 0.28
2 -0.57
7 0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001FC900000001

> <PUBCHEM_MMFF94_ENERGY>
2.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9223228559841969418
10354089 29 12247677176155765530
114248 4 13334736829877280576
12714333 28 14273458080894747924
12815109 37 18410855460133436548
13964095 4 18040995107679909533
14123238 8 10952051152000452528
1420 363 18273217487168514070
14251718 22 11169917186221163120
14251731 8 18334573534069113589
14251752 14 17458897146091042388
14252887 29 16702030755749658940
15242433 33 18259702293854578235
15242439 84 18409164424340716273
17834072 33 18334298695217990348
17834072 8 18260542321349914549
17834076 25 16008749104349337080
187816 3 16008750203840190624
20279233 1 17703518761240185295
20374829 77 18408039619634540938
20767249 13 18131632287642319893
20767249 213 9943802292217674962
20828058 44 18201720673439766182
21130983 4 8790883003787793454
22485316 2 18410571803387205594
23035841 295 18334012778933774802
23218964 4 18408321073337070077
23402539 116 18410852170330925860
23557571 272 18040997289560394844
23559900 14 18340199807940898128
26918003 58 17989207053122449354
42788 4 18410292510417580460
8209 1 18409166606553296293

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
15.24
1.09
0.6
5.82
0.18
0
4.19
0.5
-0.15
-0.01
0.06
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.534

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI