70815
  -OEChem-02122010383D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.2102   -0.0241    0.1019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    1.2584   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.0363    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -1.1910   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.8135    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.3606   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.0579    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.3358    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.5368   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -0.8541   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    0.5624    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.0717   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.3954    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.5236   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.3510   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.0971    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.7933   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.3313   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.4468    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    2.5256    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.6508   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.8809   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -1.5375    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.9005   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.5595    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -1.7634   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.1031   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.0924   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.4280    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.4196   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.5613   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.5370   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.0944    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

> <INCHI_KEY>
PJWWRFATQTVXHA-UHFFFAOYSA-N

> <FORMULA>
C9H19NO3S

> <MOLECULAR_WEIGHT>
221.317

> <EXACT_MASS>
221.108564169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00035170485133206864

> <JCHEM_AVERAGE_POLARIZABILITY>
24.00910378879772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclohexylamino)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.5317804837349662

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5311545586020926

> <JCHEM_PKA_STRONGEST_BASIC>
10.453650237823716

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
55.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

$$$$