Mrv1572004101615042D          

 51 54  0  0  0  0            999 V2000
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    4.0613   -1.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0808    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0955    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9613   -1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6055   -3.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8942    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3266   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9613   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3889    3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  3  1  0  0  0  0
  5 20  1  0  0  0  0
  6  4  1  0  0  0  0
  7 13  1  0  0  0  0
  8  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 14  1  1  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  1  0  0  0
 17  1  1  0  0  0  0
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 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 25 21  1  1  0  0  0
 22  9  1  0  0  0  0
 23 19  1  0  0  0  0
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  6 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 34  1  0  0  0  0
 33 30  2  0  0  0  0
 34 36  2  0  0  0  0
 35 33  1  0  0  0  0
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  1 37  1  1  0  0  0
  4 38  1  1  0  0  0
 39 35  2  0  0  0  0
 12 40  1  6  0  0  0
 13 41  1  6  0  0  0
 42 16  1  0  0  0  0
 43 23  1  0  0  0  0
 26 44  1  6  0  0  0
 15 45  1  1  0  0  0
 46 43  1  0  0  0  0
 43 47  1  1  0  0  0
  8 48  1  6  0  0  0
  5 49  1  1  0  0  0
  9 50  1  1  0  0  0
  3 51  1  6  0  0  0
  7  9  1  0  0  0  0
  2  8  1  0  0  0  0
 12  6  1  0  0  0  0
 39 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00826

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3

> <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>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <FORMULA>
C33H47NO13

> <MOLECULAR_WEIGHT>
665.733

> <EXACT_MASS>
665.304740577

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.57872875871091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(2R,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_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>
230.98999999999995

> <JCHEM_REFRACTIVITY>
169.88260000000005

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD01136

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Natamycin

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

> <PRODUCTS>
Natacyn

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

$$$$