Mrv1572004031616112D          

 40 41  0  0  0  0            999 V2000
    1.3220   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3936    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2502    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -3.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  1  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  6  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 17 28  1  6  0  0  0
 29 10  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 35 19  1  0  0  0  0
 35 28  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 14 37  1  6  0  0  0
 38 15  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001826

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@](CCCNC(N)=N)(NS(=O)(=O)C1=CC=CC2=C1NCC([H])(C)C2)C(=O)N1CC[C@@]([H])(C)C[C@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N6O5S.H2O/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);1H2/t14-,15?,17+,18-;/m1./s1

> <INCHI_KEY>
AIEZTKLTLCMZIA-CZSXTPSTSA-N

> <FORMULA>
C23H38N6O6S

> <MOLECULAR_WEIGHT>
526.65

> <EXACT_MASS>
526.257354142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.596884431262175

> <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 hydrate

> <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>
3.0579967502824115

> <JCHEM_PKA_STRONGEST_BASIC>
11.802766709486892

> <JCHEM_POLAR_SURFACE_AREA>
177.70999999999998

> <JCHEM_REFRACTIVITY>
143.82900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001826

> <NAME>
Argatroban monohydrate

> <DRUG_DRUGBANK_ID>
DB00278

> <DRUG_NAME>
Argatroban

> <CAS_NUMBER>
141396-28-3

> <UNII>
IY90U61Z3S

$$$$