449096
  -OEChem-10051720053D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.5285   -3.2869    0.6628 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.9240    0.8121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -4.6780    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.8585    2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    3.2232    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    5.0021   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -2.7442   -0.2296 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5675    1.6331    0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.6357   -0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -2.3871    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.3498   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -3.4070   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -2.6643   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.6193   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -0.7972    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.5396   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.6278   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    1.3753    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    0.5653    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.8229   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.5946   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.6476   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    2.7956    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.8526   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    2.7878    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.9479    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -4.4873   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -3.2125   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -3.0677   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.5503   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.4138    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.9313   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.6344   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    0.9765    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    1.4183   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.2077   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    1.9377   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    3.6115    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    3.8968    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    3.3833   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    5.0619   -1.3829 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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
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 12 27  1  0  0  0  0
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 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C1=CC=C(S1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)

> <INCHI_KEY>
LFGYSFPVLMPUPE-UHFFFAOYSA-N

> <FORMULA>
C17H15N3O4S2

> <MOLECULAR_WEIGHT>
389.449

> <EXACT_MASS>
389.050397363

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00580923709790422

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71666984376988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2905930046666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.76349066088318

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.22458084807336

> <JCHEM_PKA_STRONGEST_BASIC>
3.0711998178492457

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
97.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$