ContaminantDB: Showing structure for CHEM045051: 1-bromo-4-propylbenzene

136374
  -OEChem-10101916083D

21 21  0     0  0  0  0  0  0999 V2000
    4.0766    0.0098    0.4431 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.0108   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.0101    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.0059   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.0196    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.2043   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -1.2117   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    1.2088   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.2072   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    0.0032    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.8616   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.8859   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.9005    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.8597    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.9187   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -0.8556   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    0.0181    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.1504   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.1612   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.1606    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.1554    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.11
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 5 hydrophobe
6 4 6 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>
000214B600000001

> <PUBCHEM_MMFF94_ENERGY>
16.1591

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410013234226560148
11062470 55 13614522965233126768
12032990 46 18335703789336700726
12251169 10 18410294726752522139
14252887 29 18339652156597538498
14325111 11 18339924921659842229
15775835 57 17561365084543757171
16945 1 18410562994694098750
17844478 74 17967811630614301757
18342897 14 18410293609770985296
20201158 50 18113902649975892531
20279233 1 17894352168447509787
20871998 22 18268435620430561270
21119208 17 11530483333079256283
21501502 16 18044943621127812430
22485316 2 16805318903220849363
23235685 24 18413101775564015666
23380061 451 17313378994020744491
23402539 116 16515675650701905663
23402655 69 18196915705381127189
2748010 2 18051120407301969052
29004967 10 18260830375578212424
53655031 270 18272090474306102664

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.64
1.2
0.78
2.4
0
0.02
-0.04
1.82
-0.47
-0.08
0.15
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.281

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045051: 1-bromo-4-propylbenzene

Structure for CHEM045051: 1-bromo-4-propylbenzene