5315
  -OEChem-10061700253D

 36 37  0     0  0  0  0  0  0999 V2000
    3.1118   -0.8492   -0.6719 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.5234    1.9077 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.2279   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0723   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.1828   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    1.4951   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675   -0.4015    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.7825    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    0.0073    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    1.1130   -0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.8296   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.7986    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.8608    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.2170   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8452    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.2325   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.1653    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.1737   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    0.8924   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    0.5678    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    0.5744    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.3106    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    1.5431   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -2.6822    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.0338   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.6524    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.0766   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.1477   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.2420    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.5681    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4458    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.9581   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    1.8714    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    1.5579    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.0267   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.2803    0.1832 H   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  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)

> <INCHI_KEY>
SKVLYVHULOWXTD-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O5S2

> <MOLECULAR_WEIGHT>
355.38

> <EXACT_MASS>
355.029662879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40912930966895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8665269996666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7688033349468295

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3619185857394664

> <JCHEM_PKA_STRONGEST_BASIC>
0.5896958636038161

> <JCHEM_POLAR_SURFACE_AREA>
125.46000000000001

> <JCHEM_REFRACTIVITY>
83.32819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinylsulfathiazole

> <JCHEM_VEBER_RULE>
0

$$$$