Mrv1909 02072015532D          

 55 55  0  0  1  0            999 V2000
    8.8519    0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    1.6969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    1.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    1.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -2.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -1.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1127   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -2.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -3.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5432   -3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -3.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -3.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -3.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -0.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2532    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5361   -0.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    1.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243   -0.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -2.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4439    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    1.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8226    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -0.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  6  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 32 38  1  0  0  0  0
 32 39  2  0  0  0  0
 33 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  0  0  0  0
 40 45  1  1  0  0  0
 41 46  1  0  0  0  0
 43 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 13 17  1  0  0  0  0
 40 43  1  0  0  0  0
  6 54  1  1  0  0  0
  7 55  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000952

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O10.H2O4S/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43;1-5(2,3)4/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48);(H2,1,2,3,4)/b13-7-;/t10-,11+,12-,14-,15-,17-,18-;/m0./s1

> <INCHI_KEY>
AQONYROJHRNYQQ-QMAPKBLTSA-N

> <FORMULA>
C25H45N13O14S

> <MOLECULAR_WEIGHT>
783.77

> <EXACT_MASS>
783.292964355

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9871949568074956

> <JCHEM_AVERAGE_POLARIZABILITY>
66.94696643167276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylidene]-3-[(4R,6S)-6-hydroxy-2-imino-1,3-diazinan-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide; sulfuric acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-10.894703407173973

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.832852993112347

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890794323920515

> <JCHEM_PKA_STRONGEST_BASIC>
10.415633547125266

> <JCHEM_POLAR_SURFACE_AREA>
390.36

> <JCHEM_REFRACTIVITY>
171.4565

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000952

> <NAME>
Viomycin sulfate

> <DRUG_DRUGBANK_ID>
DB06827

> <DRUG_NAME>
Viomycin

> <CAS_NUMBER>
37883-00-4

> <UNII>
LKO141R05V

$$$$