68548
  -OEChem-10061700283D

 34 36  0     1  0  0  0  0  0999 V2000
   -3.5594    2.7949    0.2281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -0.2241    0.0528 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.9832   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    0.9696   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -1.4978   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.8733   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.4887   -0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.4500    1.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.1516   -0.7107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2185    0.6216   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.6874   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.0771   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.8271   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -0.9319   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    0.1356   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.6788    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    1.4390    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.8693   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.5039    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    1.0802   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -0.2930    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.4991    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -0.1113   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.8395   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -2.2555   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -1.9548   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    2.6991    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    1.3292   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.1117    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    1.6974   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -0.7421    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    0.6643    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.0724    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -1.4048    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)

> <INCHI_KEY>
DBDTUXMDTSTPQZ-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN3O3S

> <MOLECULAR_WEIGHT>
337.78

> <EXACT_MASS>
337.0287901

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.363153172992426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.2592419936666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.564903813206099

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.534221557605166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9230577046843376

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
84.57079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenquizone

> <JCHEM_VEBER_RULE>
0

$$$$