152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
    7.0944    1.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    1.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    1.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    1.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    3.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5464    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
 18  8  1  6  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  2  0  0  0  0
 11 35  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  6  0  0  0
 14 15  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  1  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  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](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](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>
InChIKey=KXNPVXPOPUZYGB-XYVMCAHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89817525305947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
508.246788982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N6O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.9697100719266808

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
508.634

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.280986228989137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0738177367455877

> <JCHEM_PKA_STRONGEST_BASIC>
10.910838604771872

> <JCHEM_POLAR_SURFACE_AREA>
180.21

> <JCHEM_REFRACTIVITY>
133.53619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argatroban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00278

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Argatroban

$$$$