ContaminantDB: Showing structure for CHEM030812: 3-Acetyl-2,7-naphthyridine

155795
  -OEChem-09042108183D

21 22  0     0  0  0  0  0  0999 V2000
    3.2480    1.5299   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.3429    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.2641   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.5892    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.7809   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.9739    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.0182    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -1.6942   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.5190    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.1462   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.3385   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974    1.0451   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -0.7492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    2.0269    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -2.7654   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    2.5880    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -2.1894   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    1.7341   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.3603   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.3666    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.2856    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155795

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.16
11 0.42
12 0.16
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
6 -0.15
7 0.4
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 4 5 6 7 8 rings
6 3 4 5 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002609300000001

> <PUBCHEM_MMFF94_ENERGY>
36.2296

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416202590128004
11132069 177 18411974767371124424
12032990 46 18410863165368302954
12932764 1 17313093138515008064
13380535 76 18410855430195694775
14144814 61 18408321086005564288
14325111 11 18410856568409267108
15196674 1 18410574002357759045
15219456 202 18129951069875832574
15536298 74 18343018844528301902
15775835 57 18410578370350113609
16945 1 18410855477619338791
18186145 218 18343025467130450068
193761 8 17690280408828250688
200 152 18060126644600171149
20510252 161 18343586265078416201
20645476 183 17823717423875914006
20871998 184 18128824221050431295
21267235 1 18410582772686616027
21501502 16 18338794490494060507
23402539 116 18272077292930009148
23402655 69 18197200483351101653
23463225 33 18335136458384632274
23559900 14 18272369772578373832
2748010 2 18338521815852598487
5104073 3 18410856572530012680
528886 8 18410849954170051019
53812653 166 18343297063402668944
54173680 148 18192434292837564339
6333449 129 18412543206477255821
69090 78 18202558497005385295
7364860 26 18124877858927722246
8809292 202 18261116304568254955

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
6.04
1.68
0.6
2.34
0.06
0
-0.66
0.01
-0.15
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.622

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030812: 3-Acetyl-2,7-naphthyridine

Structure for CHEM030812: 3-Acetyl-2,7-naphthyridine