72157
  -OEChem-03111918413D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7508   -1.5837    0.4790 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.6119    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.9948   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.0321   -0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    0.8015   -0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.8920    0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.3580    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.8561    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.6875    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.6293    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.4634    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -0.3598   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    2.0040   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.9062   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.4257    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6400   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.1619   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.3906   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.1423   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.2698    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.4223    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    0.3266   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    0.1585    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    2.9610   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.7947   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.1518   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -1.4172   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -2.3260    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.8827    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.3889    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5379   -1.1655   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.0199   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC1=CC=C2N=C(NC(=O)OC)SC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

> <INCHI_KEY>
HLLICFJUWSZHRJ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3S

> <MOLECULAR_WEIGHT>
266.32

> <EXACT_MASS>
266.072513493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.249428756421516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-propoxy-1,3-benzothiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.3763823576666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.105300652496034

> <JCHEM_PKA_STRONGEST_BASIC>
1.3618126053855821

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
68.82440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$