Mrv0541 02231215552D          

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   -2.3569   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7859   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2148   -0.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4927   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02033

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

> <INCHI_KEY>
GDRNWAKVNIROCG-DEOSSOPVSA-N

> <FORMULA>
C27H29NO5S

> <MOLECULAR_WEIGHT>
479.588

> <EXACT_MASS>
479.176643733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6857480197158978

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91791819825211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.2014147746666675

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.902761179146876

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890833724763672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323610454405372

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
132.395

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02033

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

$$$$