Cannabis Compound Database: Showing structure for CDB005573 (3-methyl-2-vinyl-quinoline)

119086548
  -OEChem-12282221203D

24 25  0     0  0  0  0  0  0999 V2000
   -0.5662   -1.0798   -0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.7438    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.1938   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.6321   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    1.6523    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.1702   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.1760    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5341   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.1690   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.2520    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.1047   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.7350   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -1.9308    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.7202    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    2.2357    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.6023   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    2.1744   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.9319    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    3.1899    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.5896    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -1.8327   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.1224   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.2478    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.6029    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119086548

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 -0.18
13 -0.3
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 0.31
5 -0.15
6 0.34
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 2 3 4 5 6 rings
6 2 4 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
07191DD400000001

> <PUBCHEM_MMFF94_ENERGY>
39.8418

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258415659653304
10967382 1 18050848818907495701
11769659 78 18335415759897024522
12032990 46 18410861000715426254
12382932 28 18270678658510774376
12730499 353 17250890244439916893
12932764 1 17458905903713916588
13140716 1 18340202969136626000
13380535 21 18268440044025096060
13380535 76 18125435320118089565
14325111 11 18411417289417164556
16945 1 18269265931939617060
17844478 74 18336833077687721467
19591789 44 16244923450397658469
19973954 147 18411138008978734188
200 152 18059562612209476767
20201158 50 18262517108204592683
20510252 161 18272370888383829832
20871998 184 18202001014798364103
20871998 22 18342470247986435855
21501502 16 18409168779395297832
21501925 9 18337378409880551490
2334 1 18411698781288686972
23402539 116 18338504348109978766
23463225 33 18409167701405953372
23552423 10 18333453118814356860
23559900 14 18126000461159446678
25610 137 18336832016767443805
2748010 2 18340765957586490732
3312278 4 18341051817946505992
5104073 3 18340483379425664954
528886 8 18267860588675964568
69090 78 18267018358922663029
8809292 202 18336270024486572338

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.41
2.18
0.62
0.27
0.28
0
-1.46
0.2
-1.29
0.08
-0.03
-0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.201

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005573 (3-methyl-2-vinyl-quinoline)

Structure for CDB005573 (3-methyl-2-vinyl-quinoline)