NS3
  Mrv0541 02241214002D          

 29 32  0  0  0  0            999 V2000
   -3.0406    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253    1.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.1590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.1590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  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  8  1  0  0  0  0
  6 29  1  6  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 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 20  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08303

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
CUMKMTBOHBENJI-SFHVURJKSA-N

> <FORMULA>
C18H28N4O4S2

> <MOLECULAR_WEIGHT>
428.569

> <EXACT_MASS>
428.155196784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08382959181752767

> <JCHEM_AVERAGE_POLARIZABILITY>
44.708719566116436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.3993716453333327

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.645976464296393

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.021674932376161

> <JCHEM_PKA_STRONGEST_BASIC>
5.968031206946945

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
110.31679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08303

> <DRUG_GROUPS>
experimental

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

$$$$