1421
  Mrv0541 02231215292D          

 42 45  0  0  1  0            999 V2000
    6.6349   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8601    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -2.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    3.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095    0.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -1.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -2.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -2.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6349   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2426    1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4356    0.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6551    0.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3808   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9684   -0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -0.4712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3986    1.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7308   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7341    2.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -1.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5547    2.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4756    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7040    1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7308   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  1  0  0  0
 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 27  4  1  6  0  0  0
 33  4  1  6  0  0  0
 23  5  1  1  0  0  0
  6 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
 28  8  1  6  0  0  0
 32  9  1  6  0  0  0
 34 10  1  1  0  0  0
 37 11  1  1  0  0  0
 12 38  1  0  0  0  0
 39 13  1  6  0  0  0
 14 41  1  0  0  0  0
 22 15  1  6  0  0  0
 24 16  1  6  0  0  0
 31 17  1  1  0  0  0
 35 18  1  6  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 38  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 41  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01421

> <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](CO)[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/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
UOZODPSAJZTQNH-LSWIJEOBSA-N

> <FORMULA>
C23H45N5O14

> <MOLECULAR_WEIGHT>
615.6285

> <EXACT_MASS>
615.296301173

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.731082191577685

> <JCHEM_AVERAGE_POLARIZABILITY>
59.02908877426916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-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}-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-8.308295949333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.902366318365836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.226663013739758

> <JCHEM_PKA_STRONGEST_BASIC>
9.681358573994746

> <JCHEM_POLAR_SURFACE_AREA>
347.31999999999994

> <JCHEM_REFRACTIVITY>
134.2427999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01421

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paromomycin

> <SYNONYMS>
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside; Aminosidin; Aminosidine; Catenulin; Crestomycin; Estomycin; Hydroxymycin; Monomycin A; Neomycin E; Paromomicina; Paromomycin; Paromomycin I; Paromomycine; Paromomycinum; Paucimycin; Paucimycinum; Zygomycin A1

> <PRODUCTS>
Humatin; Paromomycin Sulfate

> <SALTS>
Paromomycin sulfate

$$$$