Mrv1909 12171921532D          

 32 35  0  0  0  0            999 V2000
   -4.6441   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 24 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 25 26  2  0  0  0  0
 28 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11984

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](CS(=O)(=O)C1=CC=C2C=C(Cl)C=CC2=C1)C(=O)N1CCC(CC1)N1CCCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1

> <INCHI_KEY>
GEHAEMCVKDPMKO-HXUWFJFHSA-N

> <FORMULA>
C22H26ClN3O5S

> <MOLECULAR_WEIGHT>
479.977

> <EXACT_MASS>
479.128169354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.8576205592286245e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62731805216908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl]piperidin-4-yl}-1,3-diazinan-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.2317779029999999

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623254446550888

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.255331025227484

> <JCHEM_PKA_STRONGEST_BASIC>
-0.871616187231351

> <JCHEM_POLAR_SURFACE_AREA>
107.01999999999998

> <JCHEM_REFRACTIVITY>
120.74989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11984

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Letaxaban

> <SYNONYMS>
Letaxaban; Letaxabán; Letaxabanum

$$$$