NS6
  Mrv0541 02241214002D          

 28 31  0  0  0  0            999 V2000
   -3.6440   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4614   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.4888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.4888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    1.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 28  1  1  0  0  0
  7 14  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08304

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=C(C=C(C=C2)S(=O)(=O)N2CCN(C)CC2)S(=O)(=O)N1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1

> <INCHI_KEY>
QZBQVXXESPXFPZ-QGZVFWFLSA-N

> <FORMULA>
C18H27N3O4S2

> <MOLECULAR_WEIGHT>
413.555

> <EXACT_MASS>
413.144297747

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07201736067058781

> <JCHEM_AVERAGE_POLARIZABILITY>
43.02678297664251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1-dione

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4728253110000014

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566160124250523

> <JCHEM_PKA_STRONGEST_BASIC>
5.907201617687718

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
105.23779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

$$$$