Cannabis Compound Database: Showing structure for CDB005814 (1,3,4-trimethyl carbazoles)

610657
  -OEChem-12282221523D

31 33  0     0  0  0  0  0  0999 V2000
   -0.6543    1.7466    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.0517    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.4124    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.2454   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.8847    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.5213    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.7910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.4956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -2.7222    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.1555    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    2.9746   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2408   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.0660   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    2.7536   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    0.9133   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -2.5247   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -2.9959   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -3.3565    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -2.9944    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    2.1731    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.2189    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    3.2265   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    3.6153    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -1.2402   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -2.3827    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -2.3856   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.0727   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    0.2426   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610657

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.15
11 0.14
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 0.27
18 0.15
19 0.15
23 0.15
3 -0.15
30 0.15
31 0.15
5 -0.14
6 -0.15
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 1 2 3 4 6 rings
6 2 3 5 7 8 9 rings
6 4 6 10 12 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
0009516100000001

> <PUBCHEM_MMFF94_ENERGY>
41.1402

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408600379339673381
10967382 1 18338799047216796262
11132069 177 18410567366701962674
11471102 20 18410288103749324029
11680986 33 18263369255749472170
12032990 46 18340491041367972630
12251169 10 18270124509219506161
12553582 1 18265614269140432618
13140716 1 18410857680710676273
13221675 6 18410573950908030159
13897977 150 18409727400106113341
14144814 61 18411419488434885667
14178342 30 18268701727787115624
14251717 144 18411414050895720479
15196674 1 18410575080399844583
15219456 202 18408601487398764821
15375462 189 18115592521722004923
15442244 35 18340207388563203153
15536298 74 18343020012527038016
16945 1 18338798905530504165
17804303 29 18338521845732571278
17990270 104 18410292501785421962
18186145 218 18342465871351275653
193761 8 16176790030539106213
19591789 44 16895688055802023801
200 152 18131339805218226807
20201158 50 18409729517477725355
20645477 70 18409441518777930199
21267235 1 18411146805272528235
21501502 16 18411984684672143833
221490 88 18336273434722279890
2255824 54 18408326609528601228
22721475 48 18338803320740995263
2334 1 18266741470369319489
23366157 5 18041277764041761980
23402539 116 18269545040685123654
23463225 33 18410011039493003653
23559900 14 18412256229531433512
2748010 2 18336830917097566988
2871803 45 18335413612883128359
335352 9 18266741277333226909
34934 24 18193267490627764698
5104073 3 18410857676806054179
7364860 26 18413107290355044096
7832392 63 18268148647837650417
84936 182 18058168504100781584
8809292 202 18260554411234895147
9709674 26 18409732902001826771

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
6.13
2.75
0.61
2.61
0.37
0
-0.92
0
-1.93
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.296

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005814 (1,3,4-trimethyl carbazoles)

Structure for CDB005814 (1,3,4-trimethyl carbazoles)