83969
  -OEChem-12031912543D

 34 35  0     1  0  0  0  0  0999 V2000
   -3.9940   -0.3274   -0.8861 S   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1295    0.8094   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.1080    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -0.9294    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.0128   -0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.9448    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.8015   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    0.2326   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.5710   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    0.2919    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.9842    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.4792   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    0.6173    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.8032   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.0283    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.2658   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    1.1191    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    0.2122    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    0.6385    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.4804    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.1839    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.4452   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    1.3806   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170   -0.2728    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -2.6111    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.9699   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9893    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    1.3476    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    0.3647    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    2.0304    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.7645   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    0.3663    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    1.4503    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -0.2133   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
VXTGHWHFYNYFFV-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O3S

> <MOLECULAR_WEIGHT>
281.331

> <EXACT_MASS>
281.083412051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48440376264424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5656897129999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.929161176659264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.261175353999844

> <JCHEM_PKA_STRONGEST_BASIC>
3.579538144529193

> <JCHEM_POLAR_SURFACE_AREA>
84.07999999999998

> <JCHEM_REFRACTIVITY>
74.53479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

$$$$