Mrv1909 08081915222D          

 42 46  0  0  0  0            999 V2000
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    0.9699   -2.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1133   -2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8278   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5423   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9699   -1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9699    0.3989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02722

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1

> <INCHI_KEY>
PUVQFGCELBOSRN-VWRHRJFVSA-N

> <FORMULA>
C30H34N2O10

> <MOLECULAR_WEIGHT>
582.606

> <EXACT_MASS>
582.221345303

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.9837659079434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-0.49813857434871345

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.226697863652037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.072529469353971

> <JCHEM_PKA_STRONGEST_BASIC>
8.674050588078407

> <JCHEM_POLAR_SURFACE_AREA>
171.96

> <JCHEM_REFRACTIVITY>
147.91840000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02722

> <NAME>
Carvedilol Glucuronide

> <UNII>
X2494I96FS

$$$$