19241
  -OEChem-10051719473D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.0194   -1.3619   -0.2416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.4339   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -2.5753    0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.4291    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.2549    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.9136    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.2858   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.3391   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    0.5971    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -0.5007    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.6052   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.3069    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.4129   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    1.2637    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.2811    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.2169    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    0.9981   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.6329    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -0.7476    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3420   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -0.6098    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.1038   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    0.5130    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    1.6110   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -1.2337    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.7395   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.1923    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    2.1587   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.8930    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

> <INCHI_KEY>
IPRJXAGUEGOFGG-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.297

> <EXACT_MASS>
213.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006522500356397643

> <JCHEM_AVERAGE_POLARIZABILITY>
22.65898589759786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butylbenzenesulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.126851666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185302527484877

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
56.986200000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$