Mrv1572004251606442D          

 28 28  0  0  0  0            999 V2000
    3.5413    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    0.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009829

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.CCCCOC1=CC(N2CCOCC2)=C(OCCCC)C=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O3.H2O4S/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2;1-5(2,3)4/h13-14H,3-12,19H2,1-2H3;(H2,1,2,3,4)

> <INCHI_KEY>
ONLYZWBOMYPZPY-UHFFFAOYSA-N

> <FORMULA>
C18H32N2O7S

> <MOLECULAR_WEIGHT>
420.52

> <EXACT_MASS>
420.193022552

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
38.255966411988865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dibutoxy-4-(morpholin-4-yl)aniline; sulfuric acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.3663187669999997

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.398341837348085

> <JCHEM_POLAR_SURFACE_AREA>
56.95

> <JCHEM_REFRACTIVITY>
94.93509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dibutoxy-4-(morpholin-4-yl)aniline; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate (1:?)

> <CAS>
130169-66-3

$$$$