Mrv1909 03052017562D          

 34 36  0  0  0  0            999 V2000
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.6980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 28 21  2  0  0  0  0
 21 29  2  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 30 34  1  0  0  0  0
 33 30  1  0  0  0  0
 12 34  1  0  0  0  0
M  CHG  1  33  -1
M  END
> <DATABASE_ID>
DBMET03061

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CNC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H23BrN2O8S2/c1-4-31-21(25)19-17(12-33(26,27)13-8-6-5-7-9-13)24(3)16-10-15(22)20(32-34(28,29)30)14(11-23-2)18(16)19/h5-10,23H,4,11-12H2,1-3H3,(H,28,29,30)/p-1

> <INCHI_KEY>
APANBAWACOMAFA-UHFFFAOYSA-M

> <FORMULA>
C21H22BrN2O8S2

> <MOLECULAR_WEIGHT>
574.44

> <EXACT_MASS>
573.000645

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013034935744136056

> <JCHEM_AVERAGE_POLARIZABILITY>
52.15415999395988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl sulfate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6227410271267837

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.084158368934377

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.398020751041582

> <JCHEM_PKA_STRONGEST_BASIC>
8.879192847732744

> <JCHEM_POLAR_SURFACE_AREA>
143.82999999999998

> <JCHEM_REFRACTIVITY>
128.53399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03061

> <NAME>
Arbidol M15 metabolite

$$$$