Mrv1902 03061923102D          

 49 51  0  0  1  0            999 V2000
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   -0.6881   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8392    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4107   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0217   -2.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6987   -3.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1209   -3.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7368   -0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4409    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.1711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1621   -0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  1  0  0  0  0
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  3  4  1  0  0  0  0
 23 25  1  0  0  0  0
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 38 15  1  1  0  0  0
 12 49  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002276

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO12.ClH/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;/h16-31,34,37-39H,12-15H2,1-11H3;1H/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+;/m0./s1

> <INCHI_KEY>
CWYHZGJSHPPEHY-UOBLTHIJSA-N

> <FORMULA>
C35H62ClNO12

> <MOLECULAR_WEIGHT>
724.33

> <EXACT_MASS>
723.3960541

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85173015210384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione hydrochloride

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.975138413666669

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.338767048116424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674957242517467

> <JCHEM_PKA_STRONGEST_BASIC>
9.002299295084537

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
173.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002276

> <NAME>
Oleandomycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11442

> <DRUG_NAME>
Oleandomycin

> <CAS_NUMBER>
6696-47-5

> <UNII>
0SEZ96A40Y

$$$$