Mrv1718011161818532D          

 51 53  0  0  0  0            999 V2000
   -3.5338    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.7860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673    1.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673    2.0235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4548    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.4360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1529    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    2.2226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8574    1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    2.4360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3866    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    0.8685    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8533   -2.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -2.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2528   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -2.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -0.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6124   -0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3865   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.2691    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 30 23  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 28  2  0  0  0  0
 37 28  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  6  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  6  0  0  0
 26 47  1  0  0  0  0
  2 48  2  0  0  0  0
 24 49  2  0  0  0  0
 28 49  1  0  0  0  0
 49 29  1  0  0  0  0
 44 50  1  0  0  0  0
M  CHG  2  33  -1  51   1
M  END
> <DATABASE_ID>
DBSALT002065

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C2O)C([O-])=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1

> <INCHI_KEY>
YVOFSHPIJOYKSH-NLYBMVFSSA-M

> <FORMULA>
C37H46NNaO12

> <MOLECULAR_WEIGHT>
719.76

> <EXACT_MASS>
719.29177021

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.66965261582826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-2-olate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.174343761666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.53165533860907

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.09175134467209

> <JCHEM_PKA_STRONGEST_BASIC>
-1.07874982245988

> <JCHEM_POLAR_SURFACE_AREA>
204.13999999999996

> <JCHEM_REFRACTIVITY>
198.3485

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-2-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002065

> <NAME>
Rifamycin sodium

> <DRUG_DRUGBANK_ID>
DB11753

> <DRUG_NAME>
Rifamycin

> <CAS_NUMBER>
14897-39-3

> <UNII>
32086GS35Z

$$$$