Mrv1909 03042022322D          

 42 45  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
   -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
   -2.2967   -0.5159    0.0000 O   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    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4989   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -0.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2134    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9279   -1.1103    0.0000 C   0  0  2  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
    5.6423    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -1.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -2.7603    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
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 20  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 41  1  1  0  0  0
 30 32  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  6  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
 35 39  1  6  0  0  0
 41 40  1  0  0  0  0
 41 42  2  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03055

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(CS(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(CN(C)C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H33BrN2O10S/c1-5-39-27(37)20-18(13-42(38)14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)40-28-23(34)21(32)22(33)25(41-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?,42?/m0/s1

> <INCHI_KEY>
ATSISXSICYWGDV-ZDHOKTOMSA-N

> <FORMULA>
C28H33BrN2O10S

> <MOLECULAR_WEIGHT>
669.54

> <EXACT_MASS>
668.103929

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10652452403004535

> <JCHEM_AVERAGE_POLARIZABILITY>
64.33610809426723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
-1.0866417055085562

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216762304457815

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3491937589723384

> <JCHEM_PKA_STRONGEST_BASIC>
7.923455601940635

> <JCHEM_POLAR_SURFACE_AREA>
167.98999999999998

> <JCHEM_REFRACTIVITY>
157.9076000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({2-[(benzenesulfinyl)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>
DBMET03055

> <NAME>
Arbidol M20 metabolite

$$$$