IN7
  Mrv0541 02241213472D          

 26 28  0  0  0  0            999 V2000
    0.3681    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    1.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07986

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)

> <INCHI_KEY>
GNSLACGSDSJAIQ-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O4S

> <MOLECULAR_WEIGHT>
374.454

> <EXACT_MASS>
374.130027892

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999113599888588

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02736898545079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.9679689684747312

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.89570115262688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6118960736331887

> <JCHEM_PKA_STRONGEST_BASIC>
3.2427518145487015

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
100.4114

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID

$$$$