Mrv0541 02231215142D          

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    0.0000    4.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01082

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
55.758161706056626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
581.265669747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H39N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,3R,4S,5R,6R)-3-carbamimidamido-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-7.651422831600446

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
581.5741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.877017621065788

> <JCHEM_PKA_STRONGEST_BASIC>
11.898544157276417

> <JCHEM_POLAR_SURFACE_AREA>
331.43

> <JCHEM_REFRACTIVITY>
149.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01082

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Streptomycin

> <SALTS>
Streptomycin Sulfate

$$$$