ContaminantDB: Showing structure for CHEM043239: methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

4962422
  -OEChem-10101914583D

27 27  0     0  0  0  0  0  0999 V2000
    1.8023    1.7578    0.5824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -2.6427   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.4747   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.3424    1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700   -2.0548    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    3.8298    0.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.3515   -0.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.3570   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.7944   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.2657   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.6535   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    2.5190    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.5943    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -0.8546   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.0389   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -3.5002    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -1.5151   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.4333   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.4640   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    4.3867    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    4.3119    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -2.9371    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -3.9607    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -4.2897   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -2.0733    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -1.0510   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -2.1810   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962422

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.05
11 0.02
12 0.12
13 0.66
14 0.81
15 0.54
16 0.28
17 0.28
2 -0.43
20 0.4
21 0.4
3 -0.43
4 -0.57
5 -0.57
6 -0.88
7 -0.56
8 -0.18
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
5 1 8 10 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
004BB87600000001

> <PUBCHEM_MMFF94_ENERGY>
26.9817

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16915073352586460443
11680986 33 18270387403756737713
116883 192 18338225089721222391
13140716 1 18412820292256171440
13380535 76 18052815845647729486
14115302 16 18263088717186447612
14790565 3 17328030274741659309
15042514 8 18337675191804538106
16945 1 17555424272800563300
193761 8 18339355387242429605
20028762 73 18202278083924976575
20510252 161 17696747766736480632
20645476 183 17971765375886116740
20645477 70 17688858057853568871
20739085 24 17470167419855270105
20871998 22 18194683897917192722
2334 1 18340481291887208148
23402539 116 17982153540376256300
23419403 2 17322622747648280508
23557571 272 18342184336904484254
23559900 14 18269549443801905930
2748010 2 18270950345494582468
3084891 72 18051964831794341711
3250762 1 18267292300131292525
54173680 148 18411139095821685950
589210 1 18337668732215896933
7364860 26 17764878287106849422
81228 2 18269547248282106168
8272917 22 17546172260752971335
8809292 202 18339637828950304476

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
5
4.45
0.87
1.26
1.81
0.08
-4.97
-0.13
-1.61
0.37
-0.25
0.02
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.85

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043239: methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

Structure for CHEM043239: methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate