Mrv1909 03052018532D          

 42 45  0  0  0  0            999 V2000
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   -3.8718   -2.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8075    0.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1679    0.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4638    0.4555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7600    0.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4638   -1.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.6978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8718    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.6978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5344    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8718    2.9401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1679    2.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2798    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    0.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1035   -1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1264   -3.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -1.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 24  1  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  8 36  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB00452

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
PGBHMTALBVVCIT-VCIWKGPPSA-N

> <FORMULA>
C23H46N6O13

> <MOLECULAR_WEIGHT>
614.6437

> <EXACT_MASS>
614.312285588

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.001604124870615

> <JCHEM_AVERAGE_POLARIZABILITY>
59.47490387620957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
6

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193857691471669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.290324665825167

> <JCHEM_PKA_STRONGEST_BASIC>
9.734546801603596

> <JCHEM_POLAR_SURFACE_AREA>
353.10999999999996

> <JCHEM_REFRACTIVITY>
135.9002999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00452

> <SECONDARY_ACCESSION_NUMBERS>
APRD00618

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Framycetin

> <SYNONYMS>
Fradiomycin B; Framicetina; Framycetin; Framycétine; Framycetinum; Neomycin B

> <PRODUCTS>
Odan Proctomyxin HC; Odan Proctomyxin HC Suppositories; Proctol Ointment; Proctol Suppositories; Proctosedyl; Proctosedyl Ointment; Proctosedyl Sup; Proctosedyl Suppositories; Sandoz Opticort; Sofra Tulle 10 X 10cm; Sofra Tulle Strip (10 X 30cm); Sofra-tulle; Sofracort; Sofracort Ear/eye Ointment; Sofracort Eye/ear Drops; Sofracort Sterile Ear/eye Drops; Sofracort Sterile Ear/eye Ointment; Soframycin Eye Drops; Soframycin Eye Drops 0.5%; Soframycin Eye Drops 5mg/ml; Soframycin Eye Ont 0.5%; Soframycin Nasal Spray; Soframycin Ointment; Soframycin Skin Ointment; Soframycin Sterile Eye Ointment; Soframycin Sterile Eye Ointment 0.5%; Teva-proctosone

> <INTERNATIONAL_BRANDS>
Isofra; Izofra; Leukase N; Pola; Sofra-Tulle; Soframycin; Soframycine

> <SALTS>
Framycetin sulfate

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