24794392
  -OEChem-10051721073D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.3124   -1.8386   -0.2125 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.6005   -1.9590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -1.9147   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.0034    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    2.8927    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    1.1980    2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.5059    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.8336   -0.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3238    1.3979   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.3679   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.4242    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    0.5694   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.6053    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.2770   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.6508   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.1171    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.6309    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.7081    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.3353    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.5619   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.2286    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    1.1227   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.3258    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    0.9949   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.8271   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    2.4270   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.5789    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    2.0162    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    1.8849    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    0.4206    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954    1.0296   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    0.5158   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.4518   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.3840   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.2589    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -1.6103    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -0.7494    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    1.6487   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    0.2307    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.4238   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    3.3978    1.3741 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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NS(=O)(=O)C1=CC2=C(C=C1)C1=CC=CC=C1S2)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
RZWYSEXQXOXWKA-INIZCTEOSA-N

> <FORMULA>
C17H17NO4S2

> <MOLECULAR_WEIGHT>
363.451

> <EXACT_MASS>
363.059899417

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999984086392131

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95101870081673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene-5-sulfonamido}butanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.7088030629999995

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.04074635322975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9667927766685467

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.26110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$