Mrv1909 05201915262D          

 33 36  0  0  1  0            999 V2000
   -1.4017    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    2.1211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4017    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    2.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    0.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    1.6814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    2.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    4.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    4.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    6.4079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    4.9790    0.0000 C   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
  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15406

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(CCN1C(=O)C1=CSC2=C1C=CC=C2)C(=O)N(CCCC(O)=O)CC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1

> <INCHI_KEY>
MPMKMQHJHDHPBE-RUZDIDTESA-N

> <FORMULA>
C25H25ClN2O4S

> <MOLECULAR_WEIGHT>
485.0

> <EXACT_MASS>
484.1223562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.93340720694332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1-[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.1309878766666674

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.176076269897143

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9389335993909973

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
128.28149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15406

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GLPG-0974

$$$$