Mrv1652310201623172D          

 38 41  0  0  1  0            999 V2000
   -0.1782   11.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   10.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   10.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    9.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    9.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593    9.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    9.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    8.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    7.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    8.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    7.5639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074    7.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    6.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    6.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5330    6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    6.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    4.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    4.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9756    3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    8.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    9.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    9.8501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   10.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    9.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   11.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   11.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   12.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   13.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   12.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    8.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    8.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  3  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12065

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC[C@@H](CC1)C(=O)N([C@H]1CC[C@](O)(CO[C@H]2CCOC2)CC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1

> <INCHI_KEY>
MUICUPWICXUNRS-GDCCIXDYSA-N

> <FORMULA>
C30H41NO6S

> <MOLECULAR_WEIGHT>
543.72

> <EXACT_MASS>
543.265459218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99173309055178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,3-dimethylbut-1-yn-1-yl)-3-{N-[(1s,4s)-4-hydroxy-4-{[(3S)-oxolan-3-yloxy]methyl}cyclohexyl](1R)-4-methylcyclohex-3-ene-1-amido}thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.982339618333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.01236115047174

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084557680189484

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5876742344595693

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000003

> <JCHEM_REFRACTIVITY>
146.09260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethylbut-1-yn-1-yl)-3-{N-[(1s,4s)-4-hydroxy-4-{[(3S)-oxolan-3-yloxy]methyl}cyclohexyl](1R)-4-methylcyclohex-3-ene-1-amido}thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12065

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Radalbuvir

> <SYNONYMS>
Radalbuvir

$$$$