Mrv0541 06191310332D          

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   13.7318   -5.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -8.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -6.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1338   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5407   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0857   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022011

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3

> <INCHI_KEY>
GPPVNZVFGNMPNR-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01173559725855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8453399534547703

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.074918846090629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691079097231635

> <JCHEM_PKA_STRONGEST_BASIC>
8.689794601609917

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Hydroxycarvedilol

$$$$