Cannabis Compound Database: Showing structure for CDB005734 (Phenylbenzothiazole)

13439
  -OEChem-12282221463D

24 26  0     0  0  0  0  0  0999 V2000
    0.4415    1.5546    0.2067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.0021   -0.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.7718    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -0.6002   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.0430    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.0006    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.3312    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -1.4396   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -1.1993    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.1588   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.4784    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.8893   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -1.2412    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.1167   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -0.0834   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    2.3981    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -2.5095   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -2.1144    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    2.1173   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.8911    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -1.5371   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -2.1754    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    2.0164   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -0.1164   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13439

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.04
4 0.23
5 0.33
6 0.05
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 1 2 3 4 5 rings
6 3 4 7 8 11 12 rings
6 6 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000347F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6541

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.369

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114177523888627549
10608611 8 18410007741111471397
11132069 177 18408037424737610033
11471102 20 18413387635871205612
11615757 297 17703794742494801395
12032990 46 18411985754002813084
13296908 3 18411136930809931147
13675066 3 18343297093662560144
14252887 29 17775012271474554558
14325111 11 18410292523064943108
15196674 1 18410856563940051105
15219456 202 18411418414387099925
15375358 24 18411136935120995547
15442244 35 18195810656901689376
15536298 74 18342175570427566864
17834072 33 18272928362496359767
17834074 16 18409449193451880315
18186145 218 17967527956630003614
18522853 276 18342739615439594657
1986462 14 18261111863798495303
200 152 17917706912133873063
20279233 1 18409172112195071483
20645477 56 18187364269287327389
20645477 70 18272089357688790198
21267235 1 18411428301396845870
221490 88 18264214779763912002
22485316 2 18409728460720416315
22854114 59 18343301495945964368
23402539 116 18334849524177343527
23402655 69 18342455932802143140
23557571 272 17822007579851458573
23559900 14 18339077078168111066
26918003 58 18412259528087389938
2871803 45 18334009480071824151
3545911 37 18410294713572221069
42 15 18408324384382159438
4214541 1 18410012113567351373
474 4 16371862927087019372
4921388 177 16443358606189793259
4990 188 18201446865480793694
5104073 3 18410856555397609745
542803 24 16298389054207365285
69090 78 18413386553397347039
7364860 26 18267024045064048884
77779 3 18409731759260405485
8809292 202 18333736844459711755
9709674 26 18409736178861549931

> <PUBCHEM_SHAPE_MULTIPOLES>
307.56
9.27
1.62
0.65
1.14
0.07
-0.01
-0.69
0.12
-0.13
-0.02
0.04
0.02
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.301

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005734 (Phenylbenzothiazole)

Structure for CDB005734 (Phenylbenzothiazole)