4347
  -OEChem-10051719413D

 34 35  0     0  0  0  0  0  0999 V2000
    5.0039    0.7572    0.1443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -2.0796    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    1.6966   -0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.1665    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.6943   -1.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -0.6766   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.7523   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -1.0556   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.1763    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.1732   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.2366   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.7739    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.2665   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -0.3095    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.1978   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -0.5309    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.9929   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.2887    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    1.8126   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612    1.4604    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.1062   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.9795   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.0468   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.1455    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.2621   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.3406    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.5593   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -1.4424    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    1.2778   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0141    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    2.7253   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    2.0986    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -0.7480   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.1097    0.5858 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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01748

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)

> <INCHI_KEY>
CZKNSZUJCJHTTM-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O3S

> <MOLECULAR_WEIGHT>
290.338

> <EXACT_MASS>
290.072513014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011219382826058914

> <JCHEM_AVERAGE_POLARIZABILITY>
29.742356292690733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3780660630000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.446671887392858

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949555267210691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.266565124719983

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
76.80360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$