Mrv1652306131722002D          

 38 41  0  0  1  0            999 V2000
    1.0015   -8.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -7.6659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5601   -6.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -6.3070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4087   -6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -6.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -7.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -8.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -8.9011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -8.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -8.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -9.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559  -10.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943  -11.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510  -11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693  -10.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310  -10.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -4.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1815   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3550   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3550   -4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -4.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06367

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC2=CC=CC=C2O1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

> <INCHI_KEY>
BWYBBMQLUKXECQ-GIVPXCGWSA-N

> <FORMULA>
C27H32N4O6S

> <MOLECULAR_WEIGHT>
540.64

> <EXACT_MASS>
540.20425594

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77482576223292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.790958312

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.682275530910218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070142808571646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0037990748425143

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
140.67029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
relacatib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06367

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Relacatib

> <SYNONYMS>
Relacatib

$$$$