NS7
  Mrv0541 02241214002D          

 29 32  0  0  0  0            999 V2000
   -3.7547    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.3151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5721    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -0.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6 29  1  6  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 14  1  0  0  0  0
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 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 28  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08305

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
KQAGZLQCEURCKJ-QGZVFWFLSA-N

> <FORMULA>
C19H29N3O4S2

> <MOLECULAR_WEIGHT>
427.581

> <EXACT_MASS>
427.159947811

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07545824915648884

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1983206242938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.9862467003333335

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842791483964309

> <JCHEM_PKA_STRONGEST_BASIC>
5.92063194597485

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
110.27899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

$$$$