ContaminantDB: Showing structure for CHEM043063: Benzeneacetic acid, a-cyano-a-ethyl-, methyl ester

11229461
  -OEChem-10101914533D

28 28  0     1  0  0  0  0  0999 V2000
    1.1766    1.8361    0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.6673   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -2.6452   -1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.4875    0.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2069   -0.7438    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -0.1996    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.7137   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9905    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.0441   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.2007    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.7002   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.3052   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    0.0603    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.3132    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    3.0276   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.6212    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1113    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -1.1676    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -0.1282    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.8693    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.0454   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -0.3928    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    0.5033   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.0662    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.5166   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    3.2840   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.8976   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    3.8410    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11229461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
24
6
8
37
9
31
30
17
33
26
14
18
12
36
29
32
3
11
5
20
25
7
2
4
19
27
35
16
23
13
15
10
21
34
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.4
6 -0.14
7 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00AB591500000001

> <PUBCHEM_MMFF94_ENERGY>
39.8163

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18268410383223770562
107287 299 18187943805897640773
11578080 2 17198822931144930120
12326174 3 18334580113853619866
12423570 1 8177123363879507352
12716301 132 13987708120901402526
12932764 1 18040723584358564915
13132413 78 17244684690299276916
13134695 92 18044346406146810796
14817 1 16448997073404606442
15219456 202 17168140139526625537
15490181 7 17974008645847246376
15775835 57 18190458448882822036
16945 1 18343028774218045861
19786989 88 18410854404077858031
20082192 1 18410572868877049411
20511035 2 17968362541874534548
20559304 39 18272937081311736033
20711985 344 17327176546521278938
21501502 16 17676487263481496803
21524375 3 17975982286283357688
21947302 44 18113893879731983489
22344851 262 17912612801320675047
23419403 2 16383471484827014238
2748010 2 17979655728771964532
3060560 45 18343025514132192525
3248919 1 18341611486935225363
3286 77 17822000974713664923
430814 3 18126858319771074505
528886 8 18129400296339045190
68419 9 17763436801967382914
8030462 33 17417812808004149455
81228 2 17398950479549507624

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.47
2.2
1.62
3.2
1.12
-0.11
0.52
-0.68
-2.39
0.49
-0.24
-0.61
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.955

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043063: Benzeneacetic acid, a-cyano-a-ethyl-, methyl ester

Structure for CHEM043063: Benzeneacetic acid, a-cyano-a-ethyl-, methyl ester