Mrv1909 03032022582D          

 41 44  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
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    0.1535    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.0701    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
   -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
    3.3656   -1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4519   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2055   -0.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7868   -1.3276    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
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    4.2918    0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1931   -2.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03042

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(CSC2=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/C28H33BrN2O9S/c1-5-38-27(37)20-18(13-41-14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)39-28-23(34)21(32)22(33)25(40-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?/m0/s1

> <INCHI_KEY>
YWNDZUQXXCRSIJ-ZIWOYPDPSA-N

> <FORMULA>
C28H33BrN2O9S

> <MOLECULAR_WEIGHT>
653.54

> <EXACT_MASS>
652.109015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08685954124811295

> <JCHEM_AVERAGE_POLARIZABILITY>
63.502212738921266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
0.39624948960697226

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216777050731574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3476932646207915

> <JCHEM_PKA_STRONGEST_BASIC>
8.02160191181711

> <JCHEM_POLAR_SURFACE_AREA>
150.92000000000002

> <JCHEM_REFRACTIVITY>
156.42550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03042

> <NAME>
Arbidol M18 metabolite

$$$$