Showing structure for FDB015981 (cis-Isopulegone)

519954
  -OEChem-09042108033D

29 29  0     0  0  0  0  0  0999 V2000
    3.9258   -0.7615    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.2382    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.0496   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.4759   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.0334   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.3200    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.1884   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.3970   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -0.1181    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.1217   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.2574    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.1288    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    0.1458   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.6502   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    2.3652    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.9230   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.0068   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.3209    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    2.2011   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.0761   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -1.3886    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.2713    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    0.5030   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    0.8232   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.9414   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -0.2482   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -0.3782    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.2559    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.8238    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
16
12
5
2
7
3
10
13
8
11
6
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
27 0.15
28 0.15
29 0.4
3 0.14
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0007EF1200000001

> <PUBCHEM_MMFF94_ENERGY>
16.38

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412263947635078644
11062470 55 13984661442821261958
11401426 45 18342726416888887045
11543360 7 15647350661896928694
12032990 46 18408892819293855718
124424 183 17967807245510610587
12500047 106 16370997512509033131
12932764 1 13118271616282990191
13690532 89 18412538825352339527
14325111 11 18410855485977236300
14993402 34 18272649077620595798
15775835 57 17203059503838661787
16945 1 18341058474892438268
17844478 74 18040442100380560341
18175812 5 17748826349427967855
19026448 4 16660646279945443204
19026448 5 16271930419476637608
193761 8 17690843358902958884
200 152 18059849602214423695
20201158 50 18333448729357929771
20711985 327 18131635594767436580
21061003 4 18334867120896037313
23235685 24 18412823603169255268
23402539 116 18202273680844538876
23402655 69 18196073479600877221
23463225 33 18409449159477081934
23557571 272 14189308074938137801
2748010 2 18052542075583501764
29004967 10 18334583442579770961
3248919 1 17632587083961947359
5084963 1 18131346444873753737
57812782 119 17748542641147397276

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.82
1.27
0.92
1.15
0.19
0.13
-0.81
-0.06
0.42
-0.02
-0.81
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.84

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI