Cannabis Compound Database: Showing structure for CDB000580 (Carbofuran)

2566
  -OEChem-09042104023D

31 32  0     0  0  0  0  0  0999 V2000
    0.7988    1.1247    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3237    0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    0.0732   -1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    0.7696    0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.4652   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    0.1614   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.8329   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.2215    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.2197   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    2.3780    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -2.1918   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9312    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.9288   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.3021    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    0.1714   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.3688   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.0166    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    0.1388   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.5360   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.5966   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.1072   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    2.6750    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    3.2829    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.8784    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -2.6786   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -3.9977   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -2.8971    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.7895    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351    1.2818   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    2.4225   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    0.8622   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2566

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
9
26
23
21
8
24
18
3
20
19
25
10
7
4
5
13
6
11
17
27
12
16
15
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.78
16 0.3
2 -0.23
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.57
4 -0.73
5 0.28
6 0.14
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00000A0600000001

> <PUBCHEM_MMFF94_ENERGY>
47.2871

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410855460297252766
11471102 20 18338516314094320727
12500047 106 18197216073707884800
12654215 9 18263365798036989614
12730499 353 18409456877786481715
13140716 1 18409443726101028682
13380536 305 18411704244534885002
14614273 12 17694509543182302210
15279308 100 18337681926682010268
16945 1 18342465820180907370
17134986 127 18263655102770853180
18186145 218 18343312469692998057
20511035 2 18267025136349323158
20606313 2 18265333910913202127
20645477 70 18270679741359575631
20820808 20 18342453742474142059
21041028 32 17980196379334293193
21524375 3 18262510532498593907
21639500 275 18339354180672656319
21947302 44 18334297543633803635
22289505 5 18046901572707482613
2334 1 18123758818288937954
23558518 356 18117836818254587298
25 1 18410294692039316863
2748010 2 18196106649100222282
3060560 45 18341050705333932750
350125 39 18193852650031328898
474 4 18335139795701075213
7364860 26 18270116803547049603
7832392 63 17694224361659514225
81228 2 17260194817996031090
8272917 22 18197786505599330487
84936 182 18131346406024318193

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.69
3.03
0.98
7.29
1.06
-0.12
-4.28
-0.32
-1.89
-0.18
-0.14
-0.39
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.798

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000580 (Carbofuran)

Structure for CDB000580 (Carbofuran)