Mrv0541 08261312282D          

 59 60  0  0  1  0            999 V2000
    2.2596    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9168   -2.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0661   -0.7053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0423    1.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4838    0.1855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4017   -1.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0963   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6554    0.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2393   -1.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2456   -0.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    1.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2576    1.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3950    0.8020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0728   -2.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5577   -2.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -3.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    2.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -2.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    3.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    2.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -0.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -2.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  3  1  1  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  1  0  0  0  0
 21  4  1  1  0  0  0
 21  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 27 19  1  0  0  0  0
  8 28  1  6  0  0  0
 28 20  1  0  0  0  0
 29  3  1  0  0  0  0
 30  4  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
 21 36  1  6  0  0  0
 37  5  1  0  0  0  0
 37 18  1  0  0  0  0
 38  6  1  0  0  0  0
 38 17  1  0  0  0  0
 15 39  1  1  0  0  0
 18 39  1  1  0  0  0
 16 40  1  6  0  0  0
 17 40  1  6  0  0  0
 45 41  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  2  0  0  0  0
 45 44  2  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  6  0  0  0
  7 48  1  1  0  0  0
  8 49  1  1  0  0  0
  9 50  1  1  0  0  0
 10 51  1  1  0  0  0
 11 52  1  6  0  0  0
 12 53  1  6  0  0  0
 13 54  1  6  0  0  0
 14 55  1  1  0  0  0
 15 56  1  6  0  0  0
 16 57  1  1  0  0  0
 17 58  1  1  0  0  0
 18 59  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000422

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O12.H2O4S/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;1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+;/m0./s1

> <INCHI_KEY>
CFCMMYICHMLDCC-QXQFOYBSSA-N

> <FORMULA>
C21H41N7O16S

> <MOLECULAR_WEIGHT>
679.653

> <EXACT_MASS>
679.233048989

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9229367257305503

> <JCHEM_AVERAGE_POLARIZABILITY>
55.47549520775195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(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}-2,5,6-trihydroxycyclohexyl]guanidine; sulfuric acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-7.581639358875209

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.0937323676054

> <JCHEM_PKA_STRONGEST_BASIC>
11.600307091131262

> <JCHEM_POLAR_SURFACE_AREA>
331.43

> <JCHEM_REFRACTIVITY>
149.47070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000422

> <NAME>
Streptomycin Sulfate

> <DRUG_DRUGBANK_ID>
DB01082

> <DRUG_NAME>
Streptomycin

> <CAS_NUMBER>
3810-74-0

> <UNII>
CW25IKJ202

$$$$