5344
  -OEChem-10051719113D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3220    1.1320   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    1.1014    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    1.7216   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    1.9723    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.2540   -0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.9303    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.2182    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.4418   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.0680   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.0190   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3437    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.0677   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.2642    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -2.4220   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.4840   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.2873    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -0.6615    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.8738    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -1.2064   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.1898   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.5427    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -2.4961   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.0126    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.8802   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -0.7730   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.4218    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505   -1.7603    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.1383    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938   -1.1562   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.4913   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.3486    1.4036 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

> <INCHI_KEY>
NHUHCSRWZMLRLA-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O3S

> <MOLECULAR_WEIGHT>
267.304

> <EXACT_MASS>
267.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9400224876852272

> <JCHEM_AVERAGE_POLARIZABILITY>
26.926090495722725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7306131126666664

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8049350105635975

> <JCHEM_PKA_STRONGEST_BASIC>
2.1668034019796916

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.91860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$