Mrv1572004221607072D          

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M  END
> <DATABASE_ID>
CHEM020861

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[H][C@@](CCCNC(N)=N)(NS(=O)(=O)C1=CC=CC2=C1NC[C@]([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-VJCHTHLQSA-N

> <FORMULA>
C23H38N6O6S

> <MOLECULAR_WEIGHT>
526.65

> <EXACT_MASS>
526.257354142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38955325992039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Argatroban monohydrate

> <CAS>
141396-28-3

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

> <TYPES>
Human Neurotoxin

$$$$