Cannabis Compound Database: Showing structure for CDB005544 (3-Methylcinnoline)

575522
  -OEChem-12282221143D

19 20  0     0  0  0  0  0  0999 V2000
    0.6340    1.5943   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.1035   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -0.6291   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.1255   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.2263    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -1.4859   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.2647    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.4140    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -0.7106    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.1950   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -2.5658   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    2.3402    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.8302    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.3154    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -1.3148   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.1277    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
575522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.31
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.31
4 0.31
5 -0.15
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008C82200000001

> <PUBCHEM_MMFF94_ENERGY>
30.7845

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.18

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195354006596770
11206711 2 18335698321547732917
12032990 46 18411144627460248134
12897270 3 18410291415047848327
13024252 1 16153714197817990651
14128692 85 18411984697245711996
14325111 11 18410855477355666144
16945 1 18410575063272657959
17844478 74 18040726878582624153
193761 8 17762056940317189122
19973954 147 18337955700413243305
20201158 50 18413107234203984239
20871998 184 18202003261061342415
21040471 1 18338798901246027905
21501502 16 18339082704089738309
23402539 116 18201990007161044869
23402655 69 18123733280999374717
23463225 33 18335981965715282978
23552423 10 18188772876029558575
23559900 14 18269836424895080670
2748010 2 18266457787784680557
369184 2 18411135848662834379
5084963 1 18272088318184936835
528886 8 18339355279978575299
7364860 26 18198344150983856752

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.5
1.6
0.6
1.67
0.14
0
-0.66
0
-0.28
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.281

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005544 (3-Methylcinnoline)

Structure for CDB005544 (3-Methylcinnoline)