Mrv1909 05252021282D          

 56 60  0  0  0  0            999 V2000
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    1.1042   -0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6130    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.4840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0212    0.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5987    0.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1384   -1.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -0.1794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0356   -1.3918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0367   -2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0945   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2821    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5787   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    3.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8433   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5386   -0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4923   -2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    3.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 16  2  0  0  0  0
 14  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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  6 18  1  0  0  0  0
 20 22  2  0  0  0  0
 17 10  1  0  0  0  0
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  3  6  1  0  0  0  0
  9  2  1  6  0  0  0
  6 25  1  6  0  0  0
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 11 12  1  0  0  0  0
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  7  4  1  0  0  0  0
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  5 24  1  6  0  0  0
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  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  1  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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  1  2  1  1  0  0  0
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 32 56  1  4  0  0  0
M  END
> <DATABASE_ID>
DBMET03134

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O)=C([H])C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N3O10/c1-10-31-41(8)35(44-39(49)54-41)24(4)32(45)22(2)20-40(7,50-17-13-14-27-19-28-15-11-12-16-29(28)43-21-27)36(25(5)33(46)26(6)37(48)52-31)53-38-34(47)30(42-9)18-23(3)51-38/h11-16,19,21-26,30-31,34-36,38,42,47H,10,17-18,20H2,1-9H3,(H,44,49)/t22-,23-,24+,25+,26-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1

> <INCHI_KEY>
YYUOKCRSRFPVBU-WRSBSZCTSA-N

> <FORMULA>
C41H57N3O10

> <MOLECULAR_WEIGHT>
751.918

> <EXACT_MASS>
751.404395047

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000475144111363

> <JCHEM_AVERAGE_POLARIZABILITY>
82.71219039558173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <JCHEM_LOGP>
4.968483121366626

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.337577325203304

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.844962582598768

> <JCHEM_PKA_STRONGEST_BASIC>
9.695602698256351

> <JCHEM_POLAR_SURFACE_AREA>
171.60999999999999

> <JCHEM_REFRACTIVITY>
199.28679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-octahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03134

> <NAME>
N-desmethyl cethromycin

$$$$