Cannabis Compound Database: Showing structure for CDB005627 (9-ethyl-1-azacarbazole)

129265264
  -OEChem-12282221303D

27 29  0     0  0  0  0  0  0999 V2000
    0.0333    1.1440    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.8309    0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.3646    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.9569   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.9513   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.3676    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    2.5800    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.7280    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -1.9639   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.9215   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.3225   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.2881    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -1.6143   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.4965   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.1451    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    2.8187    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    2.8846    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.7568    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.0027   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.9712   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    3.0825   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    4.4031   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.0684   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -0.0384    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -2.3878   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.2091   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.2052    0.0898 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  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  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
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129265264

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.15
6 0.11
7 0.26
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 5 6 10 14 15 rings
6 3 4 8 9 12 13 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>
07B46E7000000001

> <PUBCHEM_MMFF94_ENERGY>
30.0897

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18195527223214221739
11132069 177 18343014471919116586
11206711 2 18122911919299258292
12032990 46 18411987961437116403
12382932 28 18413669101857263146
13132413 78 18340491165616134261
13140716 1 18411982425192539331
14648413 74 18047189932289512393
15490181 8 17472691911014954922
16945 1 18194681467013182458
17990270 104 18266175230576691531
193761 8 17474390175686410539
19591789 44 16181029042900921178
19868273 325 18409730659738228215
20510252 161 18127126373180629480
20559304 39 18194687192257095177
20588541 1 18413389821545316115
20645477 70 17904188584275111015
21029758 27 18335434486065009933
21267235 1 18340497719662615023
21501502 16 18195815072339092138
21524375 3 17106788232468402472
221490 88 18048316940520158363
2334 1 18411982502507172994
23402539 116 18271795779678517847
23419403 2 14683482484962475847
23463225 33 18411419514062504834
23552423 10 18051130599196240495
23559900 14 18198337361062548426
2748010 2 18413105073808995582
3071541 158 18263359347027941653
34934 24 18411408514519410531
352729 6 17546725954582001120
427121 178 15549707256339703291
528886 8 18413384345562571962
6992083 37 18270977768886836177
7364860 26 18053102010422720081
81228 2 18265061240603565896
8809292 202 18335708229921870082
90316 7 18262500521130579640

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
4.82
2.97
0.69
0.43
2.39
-0.04
-2.4
0.06
-0.32
-0.52
-0.03
0.19
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.683

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005627 (9-ethyl-1-azacarbazole)

Structure for CDB005627 (9-ethyl-1-azacarbazole)