ContaminantDB: Showing structure for CHEM027227: 3-Butylpyridine

10874
  -OEChem-09042105003D

23 23  0     0  0  0  0  0  0999 V2000
   -2.4089    1.2373    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.0240    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.0557   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.0037   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.0400   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    0.0689    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -1.2240   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.1534   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -1.1784    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.0661    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -0.8979    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.8625    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.9484   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    0.8021   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9040   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.8593   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.7956    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.9771    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    0.0805    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -2.1841   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    2.1083   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -2.0883    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.1560    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10874

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
9
4
7
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
5 -0.14
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 1 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002A7A00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3383

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341898519140551045
12251169 10 18409449202273774100
12932764 1 17632855335087879014
13024252 1 14634867539980631013
14325111 11 18412547583096455222
15219456 202 17916876720303607558
190213 19 17967249797768972050
20645464 45 17989211438310510319
20871998 184 18200601413832438583
21119208 17 10735879473803962354
22485316 2 15285355137327488272
23402539 116 18343011204013208071
3248919 1 18408041818890015822
369184 2 18343302556903119655
75552 356 18408325505395042935

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.53
1.16
0.85
6.72
0.01
-0.03
0
1.97
-0.98
0.02
0.31
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.783

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027227: 3-Butylpyridine

Structure for CHEM027227: 3-Butylpyridine