Cannabis Compound Database: Showing structure for CDB005864 (2-propylbiphenyl)

140669
  -OEChem-12282221583D

31 32  0     0  0  0  0  0  0999 V2000
    0.7688   -1.6949   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.3993   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.7069    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.6216    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.6426    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.3117   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    1.9009    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.9229    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.8823    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.9887    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.9725   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.2489    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.9084   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.1848    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.5145   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.5373   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -2.2033   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.8527    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -2.1356    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1656   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    2.7742    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -3.7334   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -4.4647   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -4.5693    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.9504    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.9182    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.2805   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.0043    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.1649   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.1203    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    0.4648   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.14
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
6 -0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
6 2 3 6 7 9 10 rings
6 5 11 12 13 14 15 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>
0002257D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.6389

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409444756787509022
104564 63 17404032903213426510
11680611 10 17828741165654446384
12326174 3 18200596869577223502
12553582 1 17403467273316937551
12730499 353 18335417925283267365
15207287 21 17967532372088590307
15219456 202 18187927235914098501
15309172 13 18410295834511355545
15502708 68 18411140207870075595
15852999 172 17894628124058851227
16945 1 18341049614396122508
18175812 5 18040999565581811869
18186145 218 18272655657732422396
19049666 15 17899978236071024189
19930374 2 18116720805647017475
20201158 50 18261676961140683897
20344682 1 17967254199873223453
204376 136 18339079397334373872
20645477 70 18199742545237994085
21160774 45 18121215647830712031
21501502 16 17977385259336830160
22802520 49 17753328660797641485
23236772 104 17561084700467842025
23419403 2 14649038131480830748
23557571 272 17168434757683510925
23559900 14 17313100801021533344
25 1 18343022189970196004
257057 1 17328854401233675006
2748010 2 18336563701486437370
2871803 45 18268976748151063215
3060560 45 18410003321484297884
33824 294 18409449172383290747
350125 39 17259906741897744696
4340502 62 18271536377018795883
474 4 17273116119842966304
495365 180 18266154185527292653
568465 68 18337688476080037977
633830 44 18131083618365948324
6338986 31 17402599762821239863
7364860 26 18193271884416303235
77492 1 17275385391351144901
81228 2 17687179103286081978
8272917 22 18199193893283597477

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.05
3.07
1.06
1.24
4.37
-0.01
-2.77
0.02
-1.13
0.19
0.68
-0.14
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.4

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005864 (2-propylbiphenyl)

Structure for CDB005864 (2-propylbiphenyl)