Mrv0541 06191310342D          

 31 34  0  0  0  0            999 V2000
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   13.5491   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647   -8.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8470   -8.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6389   -6.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6960   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3410   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6220   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9029   -5.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1830   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8584   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198   -7.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2007   -9.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919   -9.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -9.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279  -10.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4816  -10.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -10.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0381   -8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0265  -11.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022013

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)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>
PVUVZUBTCLBJMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06922700564991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.8886312193633774

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030461345973233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955071016042934

> <JCHEM_PKA_STRONGEST_BASIC>
8.701452918001957

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxycarvedilol

$$$$