Mrv1572004221604152D          

 31 36  0  0  0  0            999 V2000
   -2.8579   10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   12.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   14.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   12.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    8.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   13.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   14.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 18  1  2  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
 19  3  2  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30 16  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011558

> <DATABASE_NAME>
chemdb

> <SMILES>
C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2

> <INCHI_KEY>
FAUAZXVRLVIARB-UHFFFAOYSA-N

> <FORMULA>
C25H30N2O4

> <MOLECULAR_WEIGHT>
422.525

> <EXACT_MASS>
422.220557454

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.00545735470511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{bis[(oxiran-2-yl)methyl]amino}phenyl)methyl]-N,N-bis[(oxiran-2-yl)methyl]aniline

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.646194033666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7771714101572103

> <JCHEM_POLAR_SURFACE_AREA>
56.6

> <JCHEM_REFRACTIVITY>
119.63119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-

> <CAS>
28768-32-3

> <SYNONYMS>
4,4'-Methylenebis(N,N-diglycidylaniline); 4,4'-methylenebis[N,N-bis(2,3-epoxypropyl)aniline]; 4-[(4-{bis[(oxiran-2-yl)methyl]amino}phenyl)methyl]-N,N-bis[(oxiran-2-yl)methyl]aniline

$$$$