839
  Mrv0541 02231215022D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00839

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <INCHI_KEY>
OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3S

> <MOLECULAR_WEIGHT>
311.4

> <EXACT_MASS>
311.130362243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988263466762326

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82197185462937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9119900006666664

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.165952319349092

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072017517776506

> <JCHEM_PKA_STRONGEST_BASIC>
1.6132861507929601

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
81.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00839

> <SECONDARY_ACCESSION_NUMBERS>
APRD01267

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tolazamide

> <SYNONYMS>
1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea; 1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea; 4-(p-Tolylsulfonyl)-1,1-hexamethylenesemicarbazide; N-(p-Toluenesulfonyl)-N'-hexamethyleniminourea; Tolazamid; Tolazamida; Tolazamide; Tolazamidum

> <PRODUCTS>
Tolazamide; Tolinase

> <INTERNATIONAL_BRANDS>
Desumide; Diabewas; Esulin; Norglycin; Tolanase

$$$$