Mrv0541 06191310332D          

 31 34  0  0  0  0            999 V2000
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   14.0595   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9751   -8.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574   -8.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8740   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1494   -6.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2064   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8515   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1323   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4133   -5.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3790   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022012

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
ZCJHEORDHXCJNB-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.069869472441056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.8772461126137174

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030464804543595

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949963114609648

> <JCHEM_PKA_STRONGEST_BASIC>
8.72742705620115

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Hydroxycarvedilol

$$$$