Mrv1572004221606102D          

 39 40  0  0  1  0            999 V2000
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    6.8651    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7206   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    1.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5785   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7097    0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9006    2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4228   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
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 22 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002156

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](O)(CNCCN=C(O)N1CCOCC1)COC1=CC=C(CCC(=O)OC[C@]2([H])COC(C)(C)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H39N3O8.ClH/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);1H/t20-,22+;/m0./s1

> <INCHI_KEY>
DLPGJHSONYLBKP-IKGOIYPNSA-N

> <FORMULA>
C25H40ClN3O8

> <MOLECULAR_WEIGHT>
546.06

> <EXACT_MASS>
545.250393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.1908388677864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[(2S)-3-[4-(3-{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}-3-oxopropyl)phenoxy]-2-hydroxypropyl]amino}ethyl)morpholine-4-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.3281894123527926

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.037614203061654

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3683602351005435

> <JCHEM_PKA_STRONGEST_BASIC>
15.050375562232514

> <JCHEM_POLAR_SURFACE_AREA>
131.31000000000003

> <JCHEM_REFRACTIVITY>
132.20549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2S)-3-[4-(3-{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}-3-oxopropyl)phenoxy]-2-hydroxypropyl]amino}ethyl)morpholine-4-carboximidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002156

> <NAME>
Landiolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB12212

> <DRUG_NAME>
Landiolol

> <CAS_NUMBER>
144481-98-1

> <UNII>
G8HQ634Y17

$$$$