Mrv1718005171817572D          

 35 37  0  0  0  0            999 V2000
   -3.2150    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    2.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0734    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2142    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4955    2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -0.2141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -1.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 12 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  1  2  2  0  0  0  0
 31  1  1  0  0  0  0
 31  3  1  0  0  0  0
 15 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 18  1  0  0  0  0
  1 32  1  0  0  0  0
 25 35  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00278

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1

> <INCHI_KEY>
KXNPVXPOPUZYGB-IOVMHBDKSA-N

> <FORMULA>
C23H36N6O5S

> <MOLECULAR_WEIGHT>
508.64

> <EXACT_MASS>
508.246789457

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.76611568355927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.9157009266637468

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.456666798999187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.057996750282412

> <JCHEM_PKA_STRONGEST_BASIC>
11.80276670948689

> <JCHEM_POLAR_SURFACE_AREA>
177.71

> <JCHEM_REFRACTIVITY>
143.82900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argatroban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00278

> <SECONDARY_ACCESSION_NUMBERS>
APRD00105

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Argatroban

> <SYNONYMS>
Argatroban; Argatroban anhydrous

> <PRODUCTS>
Argatroban

> <SALTS>
Argatroban monohydrate

$$$$