Mrv1652306031606372D          

 32 34  0  0  0  0            999 V2000
    6.0770   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 19 18  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 21  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043134

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC(=O)COCCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO4/c1-2-32-26(30)20-25(29)21-31-19-18-28-27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,28H,2,18-21H2,1H3

> <INCHI_KEY>
QPDGJJOCZFBVLM-UHFFFAOYSA-N

> <FORMULA>
C27H29NO4

> <MOLECULAR_WEIGHT>
431.532

> <EXACT_MASS>
431.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.136461673992166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-oxo-4-{2-[(triphenylmethyl)amino]ethoxy}butanoate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.119640443333334

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.934357735721296

> <JCHEM_PKA_STRONGEST_BASIC>
7.581197739622238

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
126.28459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-oxo-4-{2-[(triphenylmethyl)amino]ethoxy}butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 3-oxo-4-(2-(tritylamino)ethoxy)butanoate

> <CAS>
156366-26-6

$$$$