Mrv0541 05111321492D          
 
 39 41  0  0  1  0            999 V2000
   10.3040   -8.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0588   -8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -9.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3910   -8.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1289   -8.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7165   -7.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2998   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122   -7.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207   -7.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427  -10.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076   -9.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8025   -8.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -9.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2509   -8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799   -9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6748   -8.8110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9513  -10.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802   -8.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491  -10.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207  -10.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2967  -10.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685  -10.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571  -10.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410  -10.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266  -11.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -9.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311  -11.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311  -12.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787  -11.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5036  -10.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2605  -10.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710  -11.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0854  -10.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0960  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166  -11.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455  -11.8428    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  1 10  1  1  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  6  0  0  0
 30 31  1  0  0  0  0
 24 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  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>
InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54709362680721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
519.342069575

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H45N5O5

> <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_MASS>
519.6767

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573599881096815

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435855168857742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9148137313763057

> <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>
boceprevir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08873

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Boceprevir

> <BRANDS>
Victrelis 

$$$$