Cannabis Compound Database: Showing structure for CDB005733 (2-(Propylamino)benzothiazole)

591620
  -OEChem-12282221453D

25 26  0     0  0  0  0  0  0999 V2000
    0.1041   -1.7488    0.2178 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.3864    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.8173    0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.7644    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.3429    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.3083    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.8122    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.5448    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -0.2549   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.2469   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    1.4984   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.2828   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.0726   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    1.5172   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    1.2235    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.2185    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -0.3880    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.3011    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.4465   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -1.1853   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521   -0.4824   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.3034   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.5598   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.5980   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.8082   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  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 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
591620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
6
7
3
9
11
5
8
10
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
18 0.4
2 -0.85
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.37
6 0.46
7 0.04
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 9 hydrophobe
3 2 3 6 cation
5 1 3 6 7 8 rings
6 7 8 10 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
0009070400000001

> <PUBCHEM_MMFF94_ENERGY>
19.1087

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333456430049564696
11401426 45 18341609330465841426
11471102 20 18408886230871812132
11543360 7 16630526271161957777
12500047 106 16443068317792491499
13380535 76 18410578396178251530
13705890 14 15554453985106603476
13922767 16 18409449180735673216
14251717 144 18411698764145929463
14325111 11 18410299133019592336
14576447 43 18130775802876791191
14897335 6 18411981403127232170
14911166 2 18410584976569003726
14993402 34 18272092699046355894
16945 1 18410584993833171338
17834072 33 18272647978573165623
18186145 218 18334580126764824031
200 152 18202561778935119801
20279233 1 17603590724865254979
20606313 2 18409732854704055692
20645477 70 18410014299389583750
22485316 2 10231756669681869209
231179 274 17603297155054923189
23402539 116 17989203724823748069
23402655 69 18341610374475515613
265663 24 17988923370769931975
2748010 2 18122639498446040058
29717793 49 17775283829361294477
3060560 45 18411138017758839614
4047638 21 18261115179449931200
4990 188 17918000463936193124
522135 26 18408324367265613282
581208 293 18411979156743168370
602551 16 15266764624721238695
69090 78 18341611533657730039

> <PUBCHEM_SHAPE_MULTIPOLES>
261.42
8.53
1.48
0.77
7.99
0.21
-0.11
-1.22
-1.73
-0.98
0.04
0.57
0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.521

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005733 (2-(Propylamino)benzothiazole)

Structure for CDB005733 (2-(Propylamino)benzothiazole)