ContaminantDB: Showing structure for CHEM065414: 2-Cyclohexylidenehydrazinecarboxamide

15320
  -OEChem-09232603403D

24 24  0     0  0  0  0  0  0999 V2000
   -3.0262    1.0153    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.7972   -0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.1894   -0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -1.0949    0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -0.5567    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.9080    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.4833    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.3366   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.1002   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.3665   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    0.0010    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.6824   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.8379    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    1.5479    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    1.0465    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.4389    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.5177    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.3314   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    2.3500   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.8028   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -1.2523   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.9746   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.1046    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.9228   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.33
11 0.69
2 -0.51
22 0.37
23 0.37
24 0.37
3 -0.37
4 -0.8
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003BD800000001

> <PUBCHEM_MMFF94_ENERGY>
22.534

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114178661733058036
12251169 10 18412261744158730107
12932764 1 18187370887267070741
14144814 61 18412545405410853537
14325111 11 18412544335779458477
15501101 241 18260265235560832972
15775835 57 18059572541978803048
20201158 50 18040152911553012979
20279233 1 17167857578123590611
20281407 28 17676768686549321615
20645477 70 18334007285876669359
20653085 51 10231756712568219367
20711985 344 16154535468431958317
20871998 22 18123750855662515078
21501925 9 18335698368871584879
2748010 2 17977646642461623398
3248919 1 17988925535596972949
581208 293 18187641448679173482

> <PUBCHEM_SHAPE_MULTIPOLES>
205.56
5.73
1.45
0.82
3.87
0.12
0.01
0.45
1.49
-0.53
0.03
-0.09
-0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.439

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065414: 2-Cyclohexylidenehydrazinecarboxamide

Structure for CHEM065414: 2-Cyclohexylidenehydrazinecarboxamide