ContaminantDB: Showing structure for CHEM018155: 1-(3-Chlorophenyl)piperazine

1355
  -OEChem-10191918103D

26 27  0     0  0  0  0  0  0999 V2000
    3.7330    1.9276    0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.0494    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    0.2569   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.9310   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.1527    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.3926   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.6172    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2471   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.8131    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.5130   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.6154    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.7107   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.6465   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.4746   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.8141   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.7193    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -1.8403   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.9961    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.0363   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.4596    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.0743    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.6007    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.7982    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -2.3629   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -2.6925   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.8153   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
2 -0.84
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.9
4 0.37
5 0.37
6 0.27
7 0.27
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 3 donor
6 2 3 4 5 6 7 rings
6 8 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
0000054B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3298

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408882906282645741
107287 299 18272655662016508846
10980938 120 18272368689571265114
11031198 65 18272933838495350484
11132069 177 18114461249022019181
11471102 20 18343018874365907916
11543360 7 14045460124117644064
12932764 1 18413112761816338246
13296908 3 18187089442313127899
14026960 21 18118406374062726060
14144814 61 18410013204325313057
14325111 11 18410292514469733772
14415576 193 18410858767664722380
15219456 202 18409167705489839608
15775835 57 18059574740875354124
16945 1 18190463946588498070
17844478 74 18261683605513119577
18175812 5 18335140886137251038
18186145 218 17988933305272101440
19049666 15 18118683223200844703
200 152 17988915657404320239
20201158 50 18338800013690264219
20279233 1 18334295361880120379
20528008 55 18335419063027367119
20645477 56 18187365377204260317
20645477 70 18200871781738651431
20671657 53 17914064092551298374
20715346 28 18334298656056654943
21501502 16 18340760520189854231
21524375 3 18126842931477954138
21639500 275 18060126665663752200
21730867 7 18411703188225767514
22854114 111 18341893000244816696
22943178 12 18334577914835638987
23402539 116 18042394897857140899
23402655 69 18272080553248303053
23557571 272 17676487211683563237
23559900 14 17968380044135602830
2748010 2 18335703818968760478
449060 50 18411422851357543489
5104073 3 18408043992048438193
6333449 129 18260547793006393655
69090 78 18411695479065777199
7364860 26 18343302531502717454
77492 1 16630525107299628047
8809292 202 18188217515283765258

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
6.73
1.82
0.81
1.24
0.05
-0.01
1.96
-0.73
-1.14
0.06
0.25
0.03
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.387

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018155: 1-(3-Chlorophenyl)piperazine

Structure for CHEM018155: 1-(3-Chlorophenyl)piperazine