ContaminantDB: Showing structure for CHEM027685: 1-Hydroxy-3-methyl-9H-carbazole

607542
  -OEChem-09042105263D

26 28  0     0  0  0  0  0  0999 V2000
    2.3292    2.5875   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    1.5977   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.4908    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -0.5359    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.8533    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7818    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.4728    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    1.2668    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.5799    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.1102   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    0.0587   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -2.1102   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.6078   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -2.5269    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -2.6191    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.5639    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    2.1429   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.0691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.2804   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -1.7664   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -2.3388    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -3.0349   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.6524   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  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
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
607542

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.27
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
26 0.45
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 6 rings
6 3 5 7 8 9 11 rings
6 4 6 10 12 13 14 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>
27

> <PUBCHEM_CONFORMER_ID>
0009453600000001

> <PUBCHEM_MMFF94_ENERGY>
32.997

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18198645262614011054
10608611 8 18408880754730877237
10967382 1 18338517567934568806
11132069 177 18411130316592041499
11471102 20 18410006624345790279
11769659 78 18412259536630039951
12032990 46 18409172095215681851
12251169 10 18412825767827556259
13140716 1 18411704270504791979
13221675 6 18409448055259238099
13296908 3 18408324406163184963
13380535 76 18191302895646233368
13571099 22 18412261714062174149
14115302 16 17822869596899212167
14144814 61 18411700976222710139
14325111 11 18410574019817365473
14576447 43 17697584851768100615
15196674 1 18410855451696671143
15219456 202 18409445907917819989
15375462 189 18042689398989625962
15442244 35 18339925909196456233
15536298 74 18342457054025795706
16945 1 18338517417621295429
17804303 29 18338803307819235198
17990270 104 18410009940319128978
18186145 218 17676482848186648447
193761 8 15168265248855729668
19422 9 18342461456399071987
200 152 18060126636115744583
20201158 50 18411419475349900335
20559304 39 18411700997903326800
20645477 70 18410851079689229815
20871998 22 18127415553619046662
21267235 1 18410865338711704851
21501502 16 18412266155290492709
21501925 9 18411408519030545362
221490 88 18335991955545605938
2255824 54 18113339721692544682
22959321 4 18410575102059368875
2334 1 18338799034447971399
23366157 5 18040997375760212596
23402539 116 18126835002335479119
23463225 33 18411138038922043111
23552423 10 18334858345992696542
23559900 14 18340480093543606594
2748010 2 18409447024440434063
335352 9 18194683666147058813
5104073 3 18411700989229036099
69090 78 18341325639687147063
7364860 26 18341612650734231888
74978 22 18411139116969370827
8809292 202 18261398827569850211
9709674 26 18337112366479118859

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.42
2.21
0.6
1.3
0.4
0
-1.82
0
-1.35
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.554

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027685: 1-Hydroxy-3-methyl-9H-carbazole

Structure for CHEM027685: 1-Hydroxy-3-methyl-9H-carbazole