Mrv1572004221603212D          

 49 51  0  0  1  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  2  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 24 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  2  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 19  1  0  0  0  0
 35 22  1  0  0  0  0
 23 36  1  1  0  0  0
 37 27  2  0  0  0  0
 38 28  2  0  0  0  0
 39 30  1  0  0  0  0
 40  6  1  0  0  0  0
 26 40  1  1  0  0  0
 41 20  1  0  0  0  0
 29 41  1  6  0  0  0
 42 24  1  0  0  0  0
 42 28  1  0  0  0  0
 25 43  1  1  0  0  0
 43 30  1  0  0  0  0
 44 29  1  0  0  0  0
 44 31  1  0  0  0  0
 23 46  1  6  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 29 49  1  1  0  0  0
M  CHG  2  34  -1  45   1
M  END
> <DATABASE_ID>
DBSALT001020

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]1(O)[C@]([H])(OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C([O-])C(CC=C(C)C)=C2)C(=O)O3)OC(C)(C)[C@]([H])(OC)[C@@]1([H])OC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1

> <INCHI_KEY>
WWPRGAYLRGSOSU-RNROJPEYSA-M

> <FORMULA>
C31H35N2NaO11

> <MOLECULAR_WEIGHT>
634.614

> <EXACT_MASS>
634.21385424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.17344378262513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
1.4053955878610926

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.509237815785621

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.272941127898666

> <JCHEM_PKA_STRONGEST_BASIC>
11.110744153502893

> <JCHEM_POLAR_SURFACE_AREA>
199.91999999999993

> <JCHEM_REFRACTIVITY>
180.0

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001020

> <NAME>
Novobiocin sodium

> <DRUG_DRUGBANK_ID>
DB01051

> <DRUG_NAME>
Novobiocin

> <CAS_NUMBER>
1476-53-5

> <UNII>
Q9S9NQ5YIY

$$$$