Mrv1652306031606322D          

 34 34  0  0  0  0            999 V2000
   -3.2534   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    4.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    2.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  4  0  0  0
 25 21  2  0  0  0  0
 26 20  1  4  0  0  0
 26 22  2  0  0  0  0
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 27  5  1  0  0  0  0
 27  8  1  0  0  0  0
 28  6  1  0  0  0  0
 28  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 11  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043020

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCOCCOC(O)=NCC1(C)CC(CC(C)(C)C1)N=C(O)OCCOCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H48N4O6/c1-23(2)16-20(26-22(30)34-15-13-32-11-9-28(6)7)17-24(3,18-23)19-25-21(29)33-14-12-31-10-8-27(4)5/h20H,8-19H2,1-7H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
ALANNFAXTFZBEG-UHFFFAOYSA-N

> <FORMULA>
C24H48N4O6

> <MOLECULAR_WEIGHT>
488.67

> <EXACT_MASS>
488.357385282

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.41159413436802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2-[({[5-(2-hydroxy-9-methyl-3,6-dioxa-1,9-diazadec-1-en-1-yl)-1,3,3-trimethylcyclohexyl]methyl}-C-hydroxycarbonimidoyl)oxy]ethoxy}ethyl)dimethylamine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
-2.0952615620264385

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.683254884726272

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076407224803791

> <JCHEM_PKA_STRONGEST_BASIC>
9.170054566392231

> <JCHEM_POLAR_SURFACE_AREA>
108.58000000000003

> <JCHEM_REFRACTIVITY>
134.25379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2-[({[5-(2-hydroxy-9-methyl-3,6-dioxa-1,9-diazadec-1-en-1-yl)-1,3,3-trimethylcyclohexyl]methyl}-C-hydroxycarbonimidoyl)oxy]ethoxy}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
UAX-1179

> <CAS>
351197-46-1

$$$$