Mrv1909 03042017032D          

 35 37  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
    2.7845    0.1271    0.0000 O   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
    2.0701    2.1896    0.0000 C   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
   -3.2948   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5803   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -3.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5803   -2.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0093   -2.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.5874    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
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 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 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03052

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H29BrN2O10/c1-5-33-21(32)14-12(8-34-22-18(29)16(27)17(28)19(35-22)20(30)31)25(4)11-6-10(23)15(26)9(13(11)14)7-24(2)3/h6,16-19,22,26-29H,5,7-8H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,22?/m0/s1

> <INCHI_KEY>
BHJXWLPEGRMZRN-CTNWFZKLSA-N

> <FORMULA>
C22H29BrN2O10

> <MOLECULAR_WEIGHT>
561.382

> <EXACT_MASS>
560.100558

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9076945914388519

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07840745109912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-({6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-5-hydroxy-1-methyl-1H-indol-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-1.9876360673210263

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.0140678471738305

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8600046805074144

> <JCHEM_PKA_STRONGEST_BASIC>
9.857137455604262

> <JCHEM_POLAR_SURFACE_AREA>
171.15

> <JCHEM_REFRACTIVITY>
125.93559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03052

> <NAME>
Arbidol M13-2 metabolite

$$$$