14475217
  -OEChem-02051917493D

 45 46  0     0  0  0  0  0  0999 V2000
    1.9363    1.5854   -1.3248 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    2.0262   -1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.9985   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -0.4335    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -3.2386    1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.2868   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.2633   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.1166   -1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    3.0948    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.0840    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -3.2697    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    1.8908    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.5067   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.9150   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -4.5720   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -3.4795    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    2.3052    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    2.6792    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.3087    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.0822    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.5458   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.0416   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    2.8964    2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.2276   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -1.9514    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.9137    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    1.4898   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.5523   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.6041   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -4.9702   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -5.3320   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -4.4158   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -3.8172    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -4.2277    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.5473    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    2.2044    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    2.8553    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.3714    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1764   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -1.6405   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    3.2422    3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -0.1961   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.5260    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -2.0609    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -3.7744    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WCYVLAMJCQZUCR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

> <INCHI_KEY>
WCYVLAMJCQZUCR-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.419

> <EXACT_MASS>
364.120525838

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62980270288348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.8562765664508057

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.596249600099785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.435178826820406

> <JCHEM_PKA_STRONGEST_BASIC>
3.7476703777890648

> <JCHEM_POLAR_SURFACE_AREA>
119.88999999999999

> <JCHEM_REFRACTIVITY>
97.62899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(isopropyl-C-hydroxycarbonimidoyl)aminosulfonyl]-1H-pyridin-4-ylidene}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$