ContaminantDB: Showing structure for CHEM060415: N'1-(2-Cyano-3-fluorophenyl)-N'1-methylethanimidohydrazide

2805051
  -OEChem-09192608523D

26 26  0     0  0  0  0  0  0999 V2000
   -3.5935   -0.0411   -0.5664 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.5944    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.0160    0.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -0.7408   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    2.8580   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.2325    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.3020    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -1.6148    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    1.9541    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -0.5405   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -2.4573    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -1.9202   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.1702   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.2778   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    1.7150   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -2.0778    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    2.6785    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.2470    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    2.0510    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -3.5315    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.5760   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.3208   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.2162   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.3766   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -1.0760    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.8518   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  3  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2805051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.19
11 -0.15
12 -0.15
13 0.44
14 0.06
15 0.48
16 0.15
2 -0.43
20 0.15
21 0.15
25 0.4
26 0.4
3 -0.49
4 -0.85
5 -0.56
6 0.1
7 0.07
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
1 5 acceptor
3 3 4 13 cation
6 6 7 8 10 11 12 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002ACD3B00000002

> <PUBCHEM_MMFF94_ENERGY>
67.289

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339071610384495637
12032990 46 18265898136851958971
12524768 44 17981880053801059739
12716758 59 18340487768528741314
14115302 16 18260268581087207494
14614273 12 18190176793760071741
14911166 2 18411411821986996543
15219456 202 18056475286442737472
16945 1 18410003343033065171
193761 8 17905881479761900555
19868273 325 18191023606628658063
20201158 50 18131637793996388190
20645476 183 17531242881000822147
20871999 31 18341901757741415596
22721475 48 18200887286702315358
22802520 49 18269839872682791339
2334 1 17977376462911355883
23402539 116 18411691080401782678
23493267 7 17385719171775307225
23557571 272 18194690491024243060
23559900 14 18413386541245258978
23598291 2 17387968669375745714
2748010 2 18122614222347166931
53812653 8 18334573491119408115
7364860 26 17402899315520761273
81228 2 18410011078322081897

> <PUBCHEM_SHAPE_MULTIPOLES>
281.5
4.92
2.52
0.99
2.99
0.76
-0.14
-1.14
-1.39
-1.59
0.27
0.55
0.17
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.077

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060415: N'1-(2-Cyano-3-fluorophenyl)-N'1-methylethanimidohydrazide

Structure for CHEM060415: N'1-(2-Cyano-3-fluorophenyl)-N'1-methylethanimidohydrazide