Mrv0541 02231220392D          

 19 19  0  0  0  0            999 V2000
    7.6706   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581   -6.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -6.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -6.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -6.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331   -6.1187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331   -5.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331   -6.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -6.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -4.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -5.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00289

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

> <INCHI_KEY>
SJRHYONYKZIRPM-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4S

> <MOLECULAR_WEIGHT>
286.347

> <EXACT_MASS>
286.098727764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978732812039495

> <JCHEM_AVERAGE_POLARIZABILITY>
29.642206906752733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1-[4-(hydroxymethyl)benzenesulfonyl]urea

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.0145646706666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.84188063188459

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.328637595745938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.891407388207461

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
72.0447

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00289

> <NAME>
4-Hydroxy tolbutamide

> <UNII>
52K8J94779

$$$$