976
  Mrv0541 02231215092D          

 58 62  0  0  1  0            999 V2000
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    4.5701   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5550    1.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9199    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    0.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9314   -0.2164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1618   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.3030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7217   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5438   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -1.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5382   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3948    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 22  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3536

> <DATABASE_NAME>
t3db

> <SMILES>
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1

> <INCHI_KEY>
LJVAJPDWBABPEJ-RMNISARHSA-N

> <FORMULA>
C43H65N5O10

> <MOLECULAR_WEIGHT>
812.0037

> <EXACT_MASS>
811.473143325

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
89.26623157269239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.367185071582691

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8316960906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838963958185415

> <JCHEM_PKA_STRONGEST_BASIC>
7.654524260411075

> <JCHEM_POLAR_SURFACE_AREA>
171.85000000000002

> <JCHEM_REFRACTIVITY>
214.68349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telithromycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3536

> <NAME>
Telithromycin

> <CAS>
191114-48-4

> <SYNONYMS>
Ketek

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anti-Bacterial Agent; Metabolite; Ketolide; Synthetic Compound

$$$$