Mrv1909 05252021452D          

 58 62  0  0  0  0            999 V2000
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    1.1043   -0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6131    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    1.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5988    0.2391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1384   -1.0008    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
   -2.0358   -1.3919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0369   -2.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0949   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2822    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5789   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    3.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2820   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389   -0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4926   -2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    3.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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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  6 18  1  0  0  0  0
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 14 23  2  0  0  0  0
  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
 10 27  1  1  0  0  0
  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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  1  2  1  1  0  0  0
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 32 57  1  4  0  0  0
 25 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03136

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N3O11/c1-10-32-42(7)36(44-40(51)56-42)29(22-46)33(47)23(2)20-41(6,52-17-13-14-27-19-28-15-11-12-16-30(28)43-21-27)37(25(4)34(48)26(5)38(50)54-32)55-39-35(49)31(45(8)9)18-24(3)53-39/h11-16,19,21,23-26,29,31-32,35-37,39,46,49H,10,17-18,20,22H2,1-9H3,(H,44,51)/t23-,24-,25+,26-,29+,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1

> <INCHI_KEY>
CNEOXUKBMZQBTI-WWOJOMHMSA-N

> <FORMULA>
C42H59N3O11

> <MOLECULAR_WEIGHT>
781.944

> <EXACT_MASS>
781.414959732

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.966064053296694

> <JCHEM_AVERAGE_POLARIZABILITY>
84.90761995555206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-15-(hydroxymethyl)-3a,7,9,11,13-pentamethyl-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>
4.474174468430938

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.269945155450378

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215104648750263

> <JCHEM_PKA_STRONGEST_BASIC>
8.612935768105963

> <JCHEM_POLAR_SURFACE_AREA>
183.04999999999998

> <JCHEM_REFRACTIVITY>
206.35619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <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>
DBMET03136

> <NAME>
10-hydroxy cethromycin

$$$$