ContaminantDB: Showing structure for CHEM060432: Methyl 3-[(2,3-dihydro-1-benzofuran-5-ylsulfonyl)amino]-4-methyl-2-thiophenecarboxylate

2810601
  -OEChem-09192609083D

38 40  0     0  0  0  0  0  0999 V2000
    0.8571    1.6416    1.4667 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.5989   -2.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    0.1959   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.6326    2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    2.8616    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.9736    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -3.3850   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.3538    1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.1943    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.6097    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.5960   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.2329    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.2520   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.4995    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    1.3101   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.6344   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -0.1454   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    0.5702   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -1.3294   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -0.1140   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    1.8855   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -2.3155    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -2.8849    2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.6755    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.3305    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.1083   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    0.5653   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.1534    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.6134   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.1975   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -0.3852    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.1829   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    1.9396   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.6967   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    2.0598    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.4556    3.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -3.8428    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.0207    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2810601

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
46
20
49
5
35
53
61
18
8
56
9
42
26
37
27
50
6
51
41
11
58
16
54
57
2
47
38
36
3
40
33
44
23
7
21
32
43
45
48
4
15
28
39
10
14
29
52
34
30
25
24
17
31
19
60
13
12
55
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 0.14
11 0.08
12 -0.01
13 0.28
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.18
19 -0.05
2 -0.08
20 -0.11
21 0.18
22 0.81
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.42
32 0.15
4 -0.65
5 -0.65
6 -0.43
7 -0.57
8 -0.7
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
5 2 17 18 19 20 rings
5 3 9 10 11 13 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002AE2E900000001

> <PUBCHEM_MMFF94_ENERGY>
49.8766

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.718

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18337941325131232394
11370993 70 17821445759490260015
11640471 11 13335037026394849652
12156800 1 14393009306858585923
12467345 10 13973690559318620656
12553582 1 17132113515713835933
12596599 1 17561360712462696559
12778500 126 17559425559651070611
13004483 165 15802967505792634826
13149001 5 18197508534962784800
13583140 156 16807888535764396628
14251745 187 18265337402758530555
14787075 74 17917716850498811556
15664445 248 18114179731312401333
16945 1 18272932743094145049
17357779 13 17835253611211717423
17492 54 17243603045814717063
17980427 23 16227981818496371436
18981168 100 12975606537925813293
20645477 70 17916849318913477589
21452121 99 17969512682751187594
21731516 1 17559391357839528477
22149856 69 13407651966842125085
2255824 54 17702655708599696473
23419403 2 17766030519779729440
23557571 272 16009617723046545161
23559900 14 17460856420515403223
238 59 18412260670522323179
3052486 1 17534898886191589899
3060560 45 18188201108550775605
3323516 105 18272094941235536215
3524813 1 18050869993186319458
5262128 65 17907867197419273095
6669772 16 18195791068178474944
6786 2 13897355997860795178
6992083 37 14742108844603663680
70251023 43 17913503349905183735

> <PUBCHEM_SHAPE_MULTIPOLES>
446.7
6.12
2.97
2.31
5
1.77
0.52
-0.72
-3.52
-1.57
1.18
-0.45
0.04
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.874

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060432: Methyl 3-[(2,3-dihydro-1-benzofuran-5-ylsulfonyl)amino]-4-methyl-2-thiophenecarboxylate

Structure for CHEM060432: Methyl 3-[(2,3-dihydro-1-benzofuran-5-ylsulfonyl)amino]-4-methyl-2-thiophenecarboxylate