ContaminantDB: Showing structure for CHEM008031: Probenazole

91587
  -OEChem-10091909203D

24 25  0     0  0  0  0  0  0999 V2000
   -1.0632   -1.8238    0.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.5439   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -2.4014    1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.4360   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -1.3916   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.1861    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.6901   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.0971   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    0.2298    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    2.0551   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    1.6091    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    2.5128    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.3202   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.5087   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.5066    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.4687    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    2.7540   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.9950    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    3.5816    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.9301    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.9797   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    1.1455   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    1.1314    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -0.1115    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91587

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.5
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 -0.29
15 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
22 0.15
23 0.15
24 0.15
3 -0.65
4 -0.65
5 -0.64
6 -0.01
7 0.09
8 0.51
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 5 6 7 8 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000165C300000001

> <PUBCHEM_MMFF94_ENERGY>
31.9637

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343299297424180480
11132069 177 18410295783172337996
11357001 24 18260838149506123763
12346645 44 18268431226610478097
12390115 104 18057061132651309016
13024252 1 18040996271552690959
13140716 1 18194128631623393009
13380535 76 18338518543034732310
14420673 8 18046622301545406282
14897335 6 18338514145257142590
15042514 8 18337115665129949363
15669948 3 18410851079678361726
16945 1 18189355544541806663
1741750 31 18341897338198767592
18186145 218 18057615256820931036
193761 8 17978513366714600549
20510252 161 18271248218202898336
20645477 56 18413392021096345660
20645477 70 16773243894950881420
20871998 184 18342185500244476759
21524375 3 18266457603085281977
2306618 200 18060145374683653810
2334 1 17906176500590748045
23402539 116 18341604945488900847
23419403 2 15911334697685020571
23557571 272 18200889473325823220
23559900 14 18201440247516419500
257057 1 17766552839115859367
2748010 2 18121512258229741997
3071541 12 17548703976047706517
43471831 8 18189055296136834699
474229 33 18410295792131180353
54173680 148 18263931110064259227
559249 180 18264766559457208946
5706482 22 18336263457528692283
573450 72 18334842932251844466
5939293 188 16392958809727838285
6333449 129 18413669114705170093
69090 78 18341891866204541702
7364860 26 17621038655737617991
81228 2 18265324178548782713
9709674 26 18342181051117391598

> <PUBCHEM_SHAPE_MULTIPOLES>
289.95
6.79
2.6
0.8
11.25
0.68
-0.04
-2.92
-0.58
-2.48
-0.03
-0.07
0.37
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.939

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008031: Probenazole

Structure for CHEM008031: Probenazole