Cannabis Compound Database: Showing structure for CDB006057 (4-methylamino-1,6-naphthyridine)

73994806
  -OEChem-12282222263D

21 22  0     0  0  0  0  0  0999 V2000
    2.0961   -1.2989    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    2.0847   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.7052    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.3060    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -0.1729    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    0.8576   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    1.0895    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.5458    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.7037   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    2.1760    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.5727   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -1.3100   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    1.2559    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -2.1907    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.4884    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    1.5686   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    3.1876   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.7154   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.9680   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -2.3313   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.6936    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73994806

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.87
10 0.16
11 0.16
12 0.37
13 0.15
14 0.4
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
5 0.1
6 0.31
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
6 2 4 5 6 7 10 rings
6 3 4 6 8 9 11 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>
4

> <PUBCHEM_CONFORMER_ID>
0469123600000001

> <PUBCHEM_MMFF94_ENERGY>
48.2771

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18263358084127981437
12032990 46 18410299098760457395
12423570 1 18123167254930990593
12524768 44 18264483056469554731
13380535 76 17903910398588467920
14128692 85 18410298003712257732
14911166 2 18337102350804736805
161256 15 18410008875040742884
16945 1 18265044747886775569
17990270 104 18265610060003631450
193761 8 18338516468549710481
19973954 147 18338234989420288473
20645477 70 18121770888740343471
20871998 184 18129658578550613830
20871998 22 18413674595400061270
21040471 1 16969139826284112944
21501502 16 18339365265724797389
2334 1 18338233876760014683
23552423 10 18261956369974342126
23559900 14 18125153841522092902
241688 4 18409446951378777344
2748010 2 18410004468240546085
5084963 1 18201433658108211651
63268167 104 18338519750031351401
7364860 26 18198904893207757616

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
4.09
2.23
0.61
0.95
0.62
-0.01
-1.93
-0.3
0.4
-0.01
0.04
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.706

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006057 (4-methylamino-1,6-naphthyridine)

Structure for CDB006057 (4-methylamino-1,6-naphthyridine)