Mrv0541 02231218132D          

 39 41  0  0  1  0            999 V2000
    5.5001    0.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    3.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0616   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -1.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -0.3614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.7433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2521   -2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -2.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 28  2  0  0  0  0
  4 32  2  0  0  0  0
  5 33  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
 20  8  1  6  0  0  0
  8 32  1  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  6  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08873

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

> <INCHI_KEY>
LHHCSNFAOIFYRV-DOVBMPENSA-N

> <FORMULA>
C27H45N5O5

> <MOLECULAR_WEIGHT>
519.6767

> <EXACT_MASS>
519.342069575

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9656696695501335e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
56.794699044594246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7752963963333332

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573599881096817

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.43585516885774

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9148137313763056

> <JCHEM_POLAR_SURFACE_AREA>
150.7

> <JCHEM_REFRACTIVITY>
138.202

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08873

> <SECONDARY_ACCESSION_NUMBERS>
DB05665

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Boceprevir

> <SYNONYMS>
Boceprevir

> <PRODUCTS>
Victrelis; Victrelis Triple

$$$$