3D structure for 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) (DB06968)

16122577
  -OEChem-10051720543D

34 35  0     0  0  0  0  0  0999 V2000
    4.4012   -0.0305   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.0027    0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    0.8530    0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    0.8085   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.1523   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.0965    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.1335    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.0781   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.1081   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -0.0290    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.0879   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -1.0890    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    1.1127   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    1.1135    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -0.5171    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -0.5630   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    0.7047   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.0593   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8006    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.9638    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.0106    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.7457    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.7878   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.9680   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.0095   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.7556   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.8640    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.9025    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -2.1164   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -2.1048    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    2.0990   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    2.1146    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -1.0231    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -1.1022   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHRPUSCNMSNSKL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C(CCCN1C=CN=C1)CCN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2

> <INCHI_KEY>
CHRPUSCNMSNSKL-UHFFFAOYSA-N

> <FORMULA>
C12H18N4

> <MOLECULAR_WEIGHT>
218.2981

> <EXACT_MASS>
218.153146596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5530882772547279

> <JCHEM_AVERAGE_POLARIZABILITY>
25.14163332095451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4518385139999996

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.836104245440011

> <JCHEM_POLAR_SURFACE_AREA>
35.64

> <JCHEM_REFRACTIVITY>
64.56200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) (DB06968)

Structure for 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) (DB06968)