Mrv1909 02142020072D          

 40 42  0  0  0  0            999 V2000
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    2.7648   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0331    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7529   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -2.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8723    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    0.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0855    1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    0.3606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6759    1.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    0.4011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996   -1.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3747   -0.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9700   -0.9601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2397    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -0.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3882   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2037   -0.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 23  1  0  0  0  0
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  6 26  1  0  0  0  0
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  7 10  1  0  0  0  0
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 14 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002883

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.[H][C@@]12C(=O)CC[C@]11CCC(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H45NO5S.C2H4O2/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28;1-2(3)4/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3;1H3,(H,3,4)/t16?,17-,18+,20+,21+,22+,24-,25-,26+,27-,28-;/m0./s1

> <INCHI_KEY>
WSMXIQXWHPSVDE-QALMONEZSA-N

> <FORMULA>
C30H49NO7S

> <MOLECULAR_WEIGHT>
567.78

> <EXACT_MASS>
567.322974096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991613876380993

> <JCHEM_AVERAGE_POLARIZABILITY>
57.575819432808885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate; acetic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.901315491999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.799885288762322

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.187236721874127

> <JCHEM_PKA_STRONGEST_BASIC>
10.076116167491891

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
138.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002883

> <NAME>
Lefamulin acetate

> <DRUG_DRUGBANK_ID>
DB12825

> <DRUG_NAME>
Lefamulin

> <CAS_NUMBER>
1350636-82-6

> <UNII>
HDN0B924X4

$$$$