Mrv1909 05201914502D          

 42 45  0  0  1  0            999 V2000
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    6.6603    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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M  ISO  1  17  14
M  END
> <DATABASE_ID>
DB15108

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@]1(CCC2=CC=CC=C2)CC(O)=C([14C@H](CC)C2=CC=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1/i25+2

> <INCHI_KEY>
SUJUHGSWHZTSEU-MWQIXQBFSA-N

> <FORMULA>
C31H33F3N2O5S

> <MOLECULAR_WEIGHT>
604.66

> <EXACT_MASS>
604.209469822

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.64708329971729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl](1-14C)propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.138675971333333

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.176697930820936

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.959012616983648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3068735009068

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
154.57229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15108

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tipranavir C-14

> <SYNONYMS>
14C-TIPRANAVIR

$$$$