4UN
  Mrv0541 02241213132D          

 32 35  0  0  0  0            999 V2000
    1.7372    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.1506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    3.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  0  0  0  0
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 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07127

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
SXDBFKLPNPUPRI-UHFFFAOYSA-N

> <FORMULA>
C21H21N5O5S

> <MOLECULAR_WEIGHT>
455.487

> <EXACT_MASS>
455.126339497

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999987714695

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47904053261898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1973784081545644

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.55663221414907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6112314042082296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0194517512673271

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
128.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID

$$$$