LS-7662
  Mrv0541 02231215022D          

 47 50  0  0  0  0            999 V2000
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    1.0574   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9160    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2010    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00826

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1

> <INCHI_KEY>
InChIKey=NCXMLFZGDNKEPB-BQGNJOPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19403432107165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
665.304740595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H47NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-1.694913093638562

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
665.7252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830297037788116

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281946898

> <JCHEM_PKA_STRONGEST_BASIC>
9.113107009890703

> <JCHEM_POLAR_SURFACE_AREA>
230.98999999999998

> <JCHEM_REFRACTIVITY>
169.88260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
natamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00826

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Natamycin

> <SYNONYMS>
Natamicina; Natamycin; Natamycine; Natamycinum; Pimaricin

> <BRANDS>
Fukricin; InfectoMyk; N-Mycin; Natacyn; Natadrops; Natamet; Natamycyna; Natezhen; Natoph; Natoptic; Optinat; Pimafucin; Pimafusin; Pimaricin

$$$$