ContaminantDB: Showing structure for CHEM013982: N-Cyclohexyl-2-pyrrolidone

78375
  -OEChem-10091910363D

23 24  0     0  0  0  0  0  0999 V2000
    1.5615    2.0517    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.2262   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.4954   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.1834    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.2570   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.8466   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.1330   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.1180    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.2923   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    1.2090    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -1.2014   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.0493    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.8198   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -2.2623    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.8628   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -1.2528    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.3261   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.7837    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    2.0560    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -2.2873   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    2.1823    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -2.1039   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.1201    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78375

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.48
20 0.15
21 0.15
22 0.15
23 0.15
3 0.3
5 0.06
6 0.57
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 5 6 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001322700000001

> <PUBCHEM_MMFF94_ENERGY>
33.8378

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18262514789111884202
10465860 71 18198366003887742070
10608611 8 18410288116497478453
12032990 46 18340774728295090750
12251169 10 18411703175251168947
12696612 119 18409733971300568276
12897270 3 18338799021541944591
12932764 1 17775281711520306947
13380535 76 18410854360653944502
14144814 61 18411138013147016611
14325111 11 18410293596817310117
15442244 35 18194965145381787234
15775835 57 18335427845808245517
16945 1 18411702071344424975
17844478 74 18113347405357252393
17990270 104 18412547591623346110
193761 8 14735637131667336163
19973954 147 18410857676473899729
200 152 18131056148308498087
20201158 50 18411981347255850927
20871998 184 18201724002567435295
21501502 16 18410294735083876885
21501925 9 18338504309550036746
23402539 116 18201708523768635341
23402655 69 18341603781674323293
23463225 33 18336826394787323470
23552423 10 18334576896938776983
2748010 2 18122344845987269965
3248919 1 17489594441518401815
369184 2 18410012139431957779
5084963 1 18272651246658240427
7364860 26 18343301517705871200
8809292 202 18260835916097035323

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.44
1.76
0.61
0.17
0.22
0
-0.38
-0.09
-0.22
-0.01
-0.01
-0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.337

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013982: N-Cyclohexyl-2-pyrrolidone

Structure for CHEM013982: N-Cyclohexyl-2-pyrrolidone