Mrv1652306031608452D          

 37 41  0  0  0  0            999 V2000
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   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    8.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    7.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    7.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
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 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
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 19 18  1  0  0  0  0
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 35  1  1  0  0  0  0
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 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045012

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-17,24,32,34H,18-22H2,1H3

> <INCHI_KEY>
FFZGDNBZNMTOCK-UHFFFAOYSA-N

> <FORMULA>
C31H32N2O4

> <MOLECULAR_WEIGHT>
496.607

> <EXACT_MASS>
496.236207518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.12746683261012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{benzyl[2-(2-methoxyphenoxy)ethyl]amino}-3-(9H-carbazol-4-yloxy)propan-2-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.532375462666668

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.001359007538085

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.021991546752247

> <JCHEM_PKA_STRONGEST_BASIC>
8.298001658937142

> <JCHEM_POLAR_SURFACE_AREA>
66.95000000000002

> <JCHEM_REFRACTIVITY>
145.54500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{benzyl[2-(2-methoxyphenoxy)ethyl]amino}-3-(9H-carbazol-4-yloxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-{benzyl[2-(2-methoxyphenoxy)ethyl]amino}-3-(9H-carbazol-4-yloxy)propan-2-ol

> <CAS>
72955-94-3

$$$$