Mrv1909 03052017452D          

 42 45  0  0  0  0            999 V2000
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   -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
    3.4989   -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
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 33 34  1  0  0  0  0
 34 38  1  6  0  0  0
 35 33  1  0  0  0  0
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 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03056

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(CS(=O)(=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(CNC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H31BrN2O11S/c1-4-39-26(36)19-17(12-42(37,38)13-8-6-5-7-9-13)30(3)16-10-15(28)23(14(11-29-2)18(16)19)40-27-22(33)20(31)21(32)24(41-27)25(34)35/h5-10,20-22,24,27,29,31-33H,4,11-12H2,1-3H3,(H,34,35)/t20-,21-,22+,24-,27?/m0/s1

> <INCHI_KEY>
QTAWPHMXQVYOJG-FLYGTJDFSA-N

> <FORMULA>
C27H31BrN2O11S

> <MOLECULAR_WEIGHT>
671.51

> <EXACT_MASS>
670.083194

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9973112675666432

> <JCHEM_AVERAGE_POLARIZABILITY>
62.954897112436456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-1.1035788272704024

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216405822780954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3828376250804686

> <JCHEM_PKA_STRONGEST_BASIC>
8.725794620049449

> <JCHEM_POLAR_SURFACE_AREA>
193.85

> <JCHEM_REFRACTIVITY>
151.67570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 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>
DBMET03056

> <NAME>
Arbidol M21 metabolite

$$$$