ContaminantDB: Showing structure for CHEM009222: 1-Methyl-3-propylbenzene

14092
  -OEChem-10201916033D

24 24  0     0  0  0  0  0  0999 V2000
    1.8097   -0.0291    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.2060    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2619   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8705    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.6502   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.5030    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -0.4667   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.6469   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.7234   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.8008   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.8268    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.8903    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.1396   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.5938   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -1.8820    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    2.3501    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.4103    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3373    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.6312   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8320   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.7333   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -2.7006   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -2.0120    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.5909   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14092

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
16 0.15
2 -0.14
20 0.15
21 0.15
4 -0.15
5 -0.14
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
6 2 4 5 6 8 9 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>
0000370C00000002

> <PUBCHEM_MMFF94_ENERGY>
17.7657

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18260816116650754479
12032990 46 18337955717862423779
12138202 97 18265607693692864607
12716758 59 18339920398885134874
12897270 3 18410291398105258494
12932764 1 17967809414748858408
13024252 1 17022912228672396281
14128692 85 18335705004379850957
14911166 2 18337660950172759981
15219456 202 18059846312016403928
161256 15 18195240250790414921
16945 1 18337659824590673769
20201158 50 18060138696114983798
20281407 28 18273218607801758282
20645477 70 17616800472711608631
20871998 184 18273497879222817615
20871998 22 18123187063615643107
20871999 31 18334289881654740951
21040471 1 18121485861387302817
21061003 4 16988846081499841698
22213442 358 18341331205621793308
23402539 116 18334569144981873750
23552423 10 18187925131142558216
23559900 14 18270675347924484290
2748010 2 18193257801587733277
29004967 10 16917066655139713528
528716 315 18335147487797312558
6333449 129 18341611482033570500

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.26
1.66
0.73
5.18
0.19
0.01
-1.95
-0.86
-1.45
-0.07
0.17
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.851

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009222: 1-Methyl-3-propylbenzene

Structure for CHEM009222: 1-Methyl-3-propylbenzene