5351
  -OEChem-10051719303D

 41 42  0     1  0  0  0  0  0999 V2000
   -0.0013    2.7464    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -2.2470   -0.1119 S   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8721   -2.2413    0.1114 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1727    3.4778   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    3.4762    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   -2.7718    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950   -2.7650   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -3.3910   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -3.3862    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.7313   -0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.7276    0.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7100   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.7268    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.3175    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.3198   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    1.3184   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    1.3193    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    0.0940   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    0.0968    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.5016    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    0.5048   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.5029   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.5045    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -1.1802    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -1.1753   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    1.6158    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.6179   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.6203   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    1.6196    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.2062    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.2107   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.1910   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.1925    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -0.9909   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.9875    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -0.3510    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -1.7792    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309   -0.3454   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -1.7744   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584   -3.7189    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -3.7120   -1.3096 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  2  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
NEDPPCHNEOMTJV-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O6S3

> <MOLECULAR_WEIGHT>
404.482

> <EXACT_MASS>
404.017048324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999984786474931

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8093542755626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.2705000000000002

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.301029995663626

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043356633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0563710140616589

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
96.95240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$