Mrv1909 01052320422D          

 47 48  0  0  1  0            999 V2000
   -4.3207   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.9408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    3.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    2.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -3.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.5644    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
M  CHG  2   8  -1  47   1
M  END
> <DATABASE_ID>
DBSALT003332

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCC(NC(=O)C(CC1=CN(C(=O)OC)C2=CC=CC=C12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1

> <INCHI_KEY>
QCVIFBRTTLMEOV-UHFFFAOYSA-M

> <FORMULA>
C34H50N5NaO7

> <MOLECULAR_WEIGHT>
663.792

> <EXACT_MASS>
663.36079325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993868501613806

> <JCHEM_AVERAGE_POLARIZABILITY>
69.94683838866148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-(2-{2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanamido}-3-[1-(methoxycarbonyl)-1H-indol-3-yl]propanamido)hexanoate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.624425679666665

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.496411644933904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.790327192114435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8678091222367005

> <JCHEM_POLAR_SURFACE_AREA>
161.9

> <JCHEM_REFRACTIVITY>
183.29680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003332

> <NAME>
Vodudeutentan sodium

> <DRUG_DRUGBANK_ID>
DB17410

> <DRUG_NAME>
Vodudeutentan

> <CAS_NUMBER>
2364572-10-9

> <UNII>
AAY8R26VDX

$$$$