44129630
  -OEChem-10051721183D

 54 57  0     1  0  0  0  0  0999 V2000
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   -1.3329    0.1438   -2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -2.1896    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.5861   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.9074   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.2033    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    2.6088   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.3314    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    0.1488    0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0728    1.4180    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    0.8180   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    1.7476    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    1.3502   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.2905    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.6198    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.9945   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.3359   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.6142    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -1.3106    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.4683   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    0.7427    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.9513    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.6710   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    1.9400    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    3.7736   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -0.6155    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196    1.0861   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    2.3110    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    1.0905    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    0.0246   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    1.6301   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7479    2.8080    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    1.1706    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757    0.5690   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063    2.1947   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.1825    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    0.5079    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.7781   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.6133   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.3468    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8133   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.2267   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.2485    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.0888    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.9268    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    1.3266   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    2.1727   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    2.6407    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2206    4.4925    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    4.2967   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    3.5014   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZBQVXXESPXFPZ-QGZVFWFLSA-N/SDF?record_type=3d

> <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

$$$$