452
  Mrv0541 02231214412D          

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   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
    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
    3.1434   -3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    9.3986    1.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
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M  END
> <DATABASE_ID>
T3D2951

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
60.86944937466069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193966104089196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29108347065852

> <JCHEM_PKA_STRONGEST_BASIC>
9.968574453874519

> <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>
neomycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2951

> <NAME>
Neomycin

> <CAS>
1404-04-2

> <SYNONYMS>
Caswell No. 595; Myacyne; Mycifradin; Myciguent; Neo-Fradin; Neo-Rx; Neobiotic; Neomycin B Sulfate; Neomycin Sulfate; Neomycin Sulphate; Nivemycin; USAF CB-19

> <TYPES>
Organic Compound; Amine; Drug; Anti-Bacterial Agent; Antibiotic; Metabolite; Synthetic Compound; Aminoglycoside

$$$$