Mrv1572004221603282D          

 31 34  0  0  0  0            999 V2000
    2.6371    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    3.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    4.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  2  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 22  1  0  0  0  0
 30 25  2  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010373

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC(=C2)N(C)C)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

> <INCHI_KEY>
IPAJDLMMTVZVPP-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O2

> <MOLECULAR_WEIGHT>
415.537

> <EXACT_MASS>
415.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.015699249723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.284563675666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.029231888464914

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
130.3613

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Crystal violet lactone

> <CAS>
1552-42-7

> <SYNONYMS>
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-

$$$$