Mrv1718004131818342D          

 38 40  0  0  0  0            999 V2000
   -4.4295   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -3.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.5899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3222   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4247   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.0547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3059   -0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5194    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    3.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.9140    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 18 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 25 24  1  1  0  0  0
 20 21  1  1  0  0  0
 25 30  1  0  0  0  0
 26 28  1  6  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02051

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N4O8S/c1-8-14-12-25(14,21(33)28-38(35,36)16-9-10-16)27-19(31)17-11-15(30)13-29(17)20(32)18(23(2,3)4)26-22(34)37-24(5,6)7/h8,14-18,30H,1,9-13H2,2-7H3,(H,26,34)(H,27,31)(H,28,33)/t14-,15-,17+,18-,25-/m1/s1

> <INCHI_KEY>
GJTTUAJDRWKQJN-RQCXFBAXSA-N

> <FORMULA>
C25H40N4O8S

> <MOLECULAR_WEIGHT>
556.68

> <EXACT_MASS>
556.256685438

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.66623051725583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.30796053766666637

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.742862761445235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7693460360009943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.887698794081442

> <JCHEM_POLAR_SURFACE_AREA>
171.20999999999998

> <JCHEM_REFRACTIVITY>
136.68749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-2-{[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02051

> <NAME>
BMS-558364

$$$$