3D structure for 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME (DB08333)

OX3
  Mrv0541 02241214012D

18 19  0  0  0  0            999 V2000
   -0.8422    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08333

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+

> <INCHI_KEY>
YWZBYSBZDQWXGQ-XNTDXEJSSA-N

> <FORMULA>
C14H17NO3

> <MOLECULAR_WEIGHT>
247.2897

> <EXACT_MASS>
247.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009921729837977266

> <JCHEM_AVERAGE_POLARIZABILITY>
26.735930288426648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.648057805333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.998280758818252

> <JCHEM_PKA_STRONGEST_BASIC>
2.2588114803031614

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
68.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME (DB08333)

Structure for 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME (DB08333)