LS5
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
    0.5995   -3.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -2.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.3537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    4.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    3.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08126

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-

> <INCHI_KEY>
DMCRNUMVSATRTP-LCYFTJDESA-N

> <FORMULA>
C16H15N5O3S

> <MOLECULAR_WEIGHT>
357.387

> <EXACT_MASS>
357.089560061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09153737988541621

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03680606535934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8369023179999997

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.248303582720043

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304614360278809

> <JCHEM_PKA_STRONGEST_BASIC>
6.006211319589833

> <JCHEM_POLAR_SURFACE_AREA>
137.17000000000002

> <JCHEM_REFRACTIVITY>
106.92559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole

$$$$