1514
  -OEChem-10051720333D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1377    0.6198    0.6412 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    1.0423    0.6604 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    0.3952   -0.0885 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.7709   -0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.6944    2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    1.4217   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    1.8230    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -0.1365   -1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.7291    0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -0.4401    1.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    0.1574    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.9011   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -1.6388   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.7168   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.5993    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.0045   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.0074   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.3609   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.4341    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.4859   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.3091    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -0.3491    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.4944   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.3099   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -2.4690   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -1.7597   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.0024   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.1848    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.9596    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483   -0.3062    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -1.4629    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302   -0.1389    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.7766    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    2.2914   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    0.5688   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  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
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1)N1C=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)

> <INCHI_KEY>
FBBLOSCXOZYUSS-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5S3

> <MOLECULAR_WEIGHT>
372.44

> <EXACT_MASS>
371.990833574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06687373640381766

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2277967592224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5220481173333327

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.144684824158047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83078669715803

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
85.23629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$