Mrv1572004251605412D          

 42 48  0  0  0  0            999 V2000
   -8.1612    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8112    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8112   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   11.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   11.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   14.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   14.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   15.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   15.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   16.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   16.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2401    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1131   18.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   16.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   15.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   17.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   16.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   16.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 25  5  2  0  0  0  0
 25  6  1  0  0  0  0
 26  7  2  0  0  0  0
 26  8  1  0  0  0  0
 27  9  2  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 28 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 14  1  0  0  0  0
 30 15  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 20  1  0  0  0  0
 34 24  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 37 29  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 30  1  0  0  0  0
 39 21  1  0  0  0  0
 39 31  1  0  0  0  0
 40 22  1  0  0  0  0
 40 32  1  0  0  0  0
 41 23  1  0  0  0  0
 41 33  1  0  0  0  0
 42 24  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009079

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)N(CC1CO1)CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N2O4/c1-35(2,27-9-13-29(14-10-27)37(17-31-21-39-31)18-32-22-40-32)25-5-7-26(8-6-25)36(3,4)28-11-15-30(16-12-28)38(19-33-23-41-33)20-34-24-42-34/h5-16,31-34H,17-24H2,1-4H3

> <INCHI_KEY>
RFMXGGLQTNRDPK-UHFFFAOYSA-N

> <FORMULA>
C36H44N2O4

> <MOLECULAR_WEIGHT>
568.758

> <EXACT_MASS>
568.330107905

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.06493324743052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.912120493333333

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6606721393718364

> <JCHEM_POLAR_SURFACE_AREA>
56.6

> <JCHEM_REFRACTIVITY>
188.40459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Oxiranemethanamine, N,N'-[1,4-phenylenebis[(1-methylethylidene)-4,1-phenylene]]bis[N-(2-oxiranylmethyl)-

> <CAS>
103490-06-8

$$$$