Mrv1652310201623372D          

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    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
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  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)OC[C@@H](COC(=O)CCC2=CC=C(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1

> <INCHI_KEY>
WMDSZGFJQKSLLH-RBBKRZOGSA-N

> <FORMULA>
C25H39N3O8

> <MOLECULAR_WEIGHT>
509.6

> <EXACT_MASS>
509.273715228

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.50416211420372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-{4-[(2S)-2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3482038056666669

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.134223985851047

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038417813265639

> <JCHEM_PKA_STRONGEST_BASIC>
8.789463946162837

> <JCHEM_POLAR_SURFACE_AREA>
127.82000000000001

> <JCHEM_REFRACTIVITY>
131.28579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
landiolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12212

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Landiolol

> <SYNONYMS>
Landiolol; Landiololum

> <PRODUCTS>
Sibboran

> <SALTS>
Landiolol hydrochloride

$$$$