Mrv1652312081619462D          

 71 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001201

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OP(O)(O)=O.OP(O)(O)=O.COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1.COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2

> <INCHI_KEY>
LHNYXTULDSJZRB-UHFFFAOYSA-N

> <FORMULA>
C48H60N4O17P2

> <MOLECULAR_WEIGHT>
1026.967

> <EXACT_MASS>
1026.342870484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49497793134501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.424854408

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002539856351024

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03043132112937

> <JCHEM_PKA_STRONGEST_BASIC>
8.741556967442913

> <JCHEM_POLAR_SURFACE_AREA>
75.74

> <JCHEM_REFRACTIVITY>
115.63770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(carvedilol) bis(phosphoric acid) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001201

> <NAME>
Carvedilol phosphate

> <DRUG_DRUGBANK_ID>
DB01136

> <DRUG_NAME>
Carvedilol

> <CAS_NUMBER>
610309-89-2

> <UNII>
EQT531S367

$$$$