Cannabis Compound Database: Showing structure for CDB005707 (5-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole)

134863811
  -OEChem-12282221413D

24 25  0     0  0  0  0  0  0999 V2000
    0.8131    0.2134    0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -1.0380    0.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.5358    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    1.2205    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.7634   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.2385    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.1051    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -2.1758   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.1920   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0999   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.0910    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.0599    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    2.0571    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.1689   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.4095    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.8207   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -0.7800   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.7270    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.2163   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -2.6984   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    2.1008   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    1.9285   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -2.0169    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.1543    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134863811

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.16
12 -0.15
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
3 0.37
4 0.14
5 -0.04
6 -0.29
7 0.41
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0809DBC300000001

> <PUBCHEM_MMFF94_ENERGY>
44.2677

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409162203711073701
107287 299 18272940444181302046
11471102 20 18341609304511635677
12524768 44 18335421253249626543
12897270 3 18410575093274158052
12932764 1 17132105845060337937
13380535 76 18409443713052583130
14144814 61 18410293588327732441
14325111 11 18409165515130599017
14648413 74 18409729538868159376
15219456 202 18410575076078432069
15775835 57 17988080109649382116
16945 1 18412266129278043861
17844478 74 18187938282728096609
17990270 104 18339924809922348126
18186145 218 18266458707256114429
19973954 147 18410858724388040597
200 152 17989196062791710461
20201158 50 18411136913651297395
20279233 1 18408321077468325127
20645477 70 18271801264399383759
20871998 184 18194407907867153999
21501502 16 18410011009491542569
23402539 116 18188756353680806623
23402655 69 18342446011929018477
23552423 10 18114186332417996015
23559900 14 17762332514806186742
2748010 2 18337111172335279167
3248919 1 18341323414387614041
369184 2 18341894095529990505
581208 293 18343014527627012766
6333449 129 18335416881115350485
69090 78 18412257346682015775
7364860 26 18342738468920735766
8809292 202 18260835899064729266

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.25
1.81
0.71
0.92
0.42
-0.01
-0.39
0.18
-0.65
-0.15
0.06
0.04
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.849

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005707 (5-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole)

Structure for CDB005707 (5-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole)