Mrv0541 02231217272D          

 36 39  0  0  1  0            999 V2000
   -0.4125    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 12 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04125

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1

> <INCHI_KEY>
ZUWBXGHMVKDMQO-DEOSSOPVSA-N

> <FORMULA>
C26H29N5O4S

> <MOLECULAR_WEIGHT>
507.605

> <EXACT_MASS>
507.194025131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990116799089465

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17463792605091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.7545036752451396

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.529646668704531

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019778296351834

> <JCHEM_PKA_STRONGEST_BASIC>
11.471685671344899

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
148.36969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04125

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine

$$$$