695
  Mrv1909 01072020402D          

 35 37  0  0  0  0            999 V2000
    1.6500    1.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6512    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3657    1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0802    0.3005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9368    1.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    1.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  1  0  0  0
 23 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  6  0  0  0
 28 26  1  0  0  0  0
 24 28  1  0  0  0  0
 28 32  1  6  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02949

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(=O)OC[O]1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN2O12S/c20-10-5-11(22-6-8-2-1-3-32-8)9(4-12(10)35(21,30)31)18(28)33-7-34-16(17(26)27)14(24)13(23)15(25)19(34)29/h1-5,13-16,19,22-25,29H,6-7H2,(H,26,27)(H2,21,30,31)/t13-,14-,15+,16-,19?/m0/s1

> <INCHI_KEY>
LNPFGFWRTQYAHM-JKPQCYAASA-N

> <FORMULA>
C19H22ClN2O12S

> <MOLECULAR_WEIGHT>
537.9

> <EXACT_MASS>
537.058198

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
49.13516840713221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-1-[(4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoyloxy)methyl]-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.68

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
243.43999999999994

> <JCHEM_REFRACTIVITY>
128.06709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-1-({4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}methyl)-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02949

> <NAME>
Furosemide glucuronide

> <UNII>
B6C1SX3FIJ

$$$$