Cannabis Compound Database: Showing structure for CDB005629 (9-propyl-1-azacarbazole)

117608733
  -OEChem-12282221313D

30 32  0     0  0  0  0  0  0999 V2000
   -0.0943    0.8210    0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.9255    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.1345    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.2242    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -1.3530   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.2557    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1020   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    2.9701   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0120    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5047   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.8759   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    4.4503   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.1676    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -2.3962   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.2328   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    0.1319    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    2.2883    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.6660    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    2.5459   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.8559   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.9387    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -3.4700   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.9421   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    4.9182   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    4.6005    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    4.9660   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -1.1055    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -3.2817   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -1.7890   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.6508    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117608733

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
2 -0.57
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.15
30 0.15
4 0.26
6 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 12 hydrophobe
1 2 acceptor
5 1 3 5 6 7 rings
6 2 6 7 11 15 16 rings
6 3 5 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0702911D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6562

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18051693544522437090
12730499 353 17111856959941219289
13132413 78 18196940078576453573
13140716 1 18411138051907626882
13380535 76 17472977303033591881
14648413 74 17831859423316903659
15490181 7 17905900171016513131
16945 1 18339359652355808114
17134986 127 17471578724475280108
18785283 64 17613445862417713577
193761 8 17762902069701410275
19591789 44 17763471616877241313
19868273 325 18410292557424850375
20510252 161 18270961224456553696
20645477 70 17544462511656068423
20739085 24 18124067652339212891
21029758 27 18264501735335189507
21267235 1 18341343291465234982
21524375 3 17467075141764125368
2255824 54 17762903568591924255
2334 1 18268711786695909562
23402539 116 18272079504991563055
23463225 33 18340207496079985626
23552423 10 17691968576105582991
23558518 356 18117284644700899346
238 59 16166065832082240133
2748010 2 18341890852497645494
3071541 12 17762061347017022805
3071541 158 18120650490174189429
3091708 16 9351699887234000073
34934 24 18339633542198792962
352729 6 17763746485962116216
458136 41 17040090195381082667
6992083 37 18270417060901068715
7364860 26 17762901365326494353
81228 2 18409736135885042424
90316 7 18336808875515470888

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
4.58
4.23
0.7
2.76
4.75
-0.01
-1.94
-0.06
-3.49
-0.78
-0.06
0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.524

> <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 CDB005629 (9-propyl-1-azacarbazole)

Structure for CDB005629 (9-propyl-1-azacarbazole)