243
  Mrv1902 02201923582D          

 43 46  0  0  1  0            999 V2000
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    7.3659    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3674    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02243

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2OC2OC(O)C(O)C([O]=S(=O)=O)C2O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N3O11S/c1-17-6-5-7-18(2)23(17)29-22(33)15-31-12-10-30(11-13-31)14-19(32)16-39-20-8-3-4-9-21(20)40-28-25(35)26(42-43(37)38)24(34)27(36)41-28/h3-9,19,24-28,32,34-36H,10-16H2,1-2H3,(H,29,33)

> <INCHI_KEY>
KZXOKESKCNQGLA-UHFFFAOYSA-N

> <FORMULA>
C28H38N3O11S

> <MOLECULAR_WEIGHT>
624.68

> <EXACT_MASS>
624.22270523

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.30793144276299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(4-{3-[2-({4-[(dioxo-lambda6-sulfanylidene)oxo]-3,5,6-trihydroxyoxan-2-yl}oxy)phenoxy]-2-hydroxypropyl}piperazin-1-yl)acetamide

> <ALOGPS_LOGP>
0.04

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_POLAR_SURFACE_AREA>
212.47

> <JCHEM_REFRACTIVITY>
153.61710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02243

> <NAME>
Ranolazine M1

$$$$