ContaminantDB: Showing structure for CHEM016060: Benzo[b]naphtho[2,1-d]thiophene

9198
  -OEChem-10091911133D

27 30  0     0  0  0  0  0  0999 V2000
    0.7319    1.8613    0.0016 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -0.6992    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.4640    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.4165    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.4062    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.9522    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.8625    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.9475    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.0201    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.2988   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    1.5715   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.4586    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.9334   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.8031   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    1.4760   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.5642   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.2273   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.8730    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -3.0023    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -2.3751   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    2.5640   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    2.5292    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -1.8973   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -1.4935   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    2.3781   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    0.9443   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    0.1553   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9198

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.04
6 0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 6 rings
6 2 3 5 7 8 9 rings
6 4 6 10 12 14 16 rings
6 5 7 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000023EE00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8268

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341603815585765807
10608611 8 18340484568746697576
10616163 171 18340208608439722150
10967382 1 18410575058914374146
11132069 177 18411132537121775408
11471102 20 18411416211443430028
11578080 2 16843030094690801163
12236239 1 17822010913341821278
12251169 10 18408603681842112628
12403814 3 17676483943308389805
12592029 89 18334860463528053875
13140716 1 18338234868950194952
13221675 6 18408602582293658995
13380535 76 18411983550674404575
13675066 3 18334580169598361634
14144814 61 18410011043824900800
14178342 30 18050830411289829042
14866123 147 16904416507933329114
15042514 8 18265619977774889979
15196674 1 18410855464423129093
15375358 24 18272089400754182622
15442244 35 18410291385288941376
15536298 74 18341894095514101256
16945 1 18194683906380351367
17802600 8 18411133649666082485
17804303 29 18411704308938094093
1813 80 17022902337742450740
18186145 218 18336543828704186604
18522853 276 18413388739219014249
19591789 44 18337107860931616850
200 152 17917988386957635397
20510252 161 18271810098920284161
20645477 70 18271527507431586982
21029758 11 18343860030842141745
21267235 1 18410302410354263922
21501502 16 18338516472839247318
21524375 3 18410293597144637087
221490 88 18264213684610399146
23402539 116 18272080595770415725
23402655 69 18343018882713359964
23463225 33 18408603643387834478
23559900 14 18343582920095295246
2748010 2 18410858750073143182
3004659 81 18261963938915246862
335352 9 18338516326773416726
34934 24 18411412943200236002
350125 39 18410578405390671769
3545911 37 18411983572280869408
4214541 1 18410856555355566657
474 4 17241615107638731724
495365 180 17417798574535135560
4990 188 18131077008774666244
5104073 3 18410292523080748850
69090 78 18413668023873212679
7364860 26 18341049593438620974
77779 3 18410294717803767872
8809292 202 18334579087303799227
9709674 26 18413113882971932422
9981440 41 17180250418594545744

> <PUBCHEM_SHAPE_MULTIPOLES>
353.7
8.62
2.08
0.62
1.2
0.12
0
-1.12
0.01
-0.3
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.615

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016060: Benzo[b]naphtho[2,1-d]thiophene

Structure for CHEM016060: Benzo[<i>b</i>]naphtho[2,1-d]thiophene