Mrv1572004251606252D          

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M  END
> <DATABASE_ID>
CHEM009626

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC(C)NC1=CC=C(NC2=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)

> <INCHI_KEY>
BONQQGMOTXODRC-UHFFFAOYSA-N

> <FORMULA>
C42H63N9

> <MOLECULAR_WEIGHT>
694.029

> <EXACT_MASS>
693.520643065

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
86.94549362404537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N2,N4,N6-tris({4-[(5-methylhexan-2-yl)amino]phenyl})-1,3,5-triazine-2,4,6-triamine

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
12.046387192999997

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.181053711389197

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007041987550185

> <JCHEM_PKA_STRONGEST_BASIC>
6.6054020590403795

> <JCHEM_POLAR_SURFACE_AREA>
110.85

> <JCHEM_REFRACTIVITY>
220.72559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2,N4,N6-tris({4-[(5-methylhexan-2-yl)amino]phenyl})-1,3,5-triazine-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris[4-[(1,4-dimethylpentyl)amino]phenyl]-

> <CAS>
121246-28-4

$$$$