3852474
  -OEChem-10051720133D

 30 30  0     0  0  0  0  0  0999 V2000
    3.5731   -0.1692    0.0269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.4795   -0.5671 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6451    0.5939   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -0.1460    1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    0.9362   -0.2286 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.4134    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.3476   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.0091   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.7984    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -1.5550    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -0.6265   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    0.1416    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.7541   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.4158    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    1.4741   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    2.3436    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.6978    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.0370   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.9862   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    1.9068    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    1.4485   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.8118    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -1.6800    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -2.5477   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -1.0126    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -0.6170   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.8726   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.1147    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8103   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    1.7702    0.0052 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 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  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 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB03309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

> <INCHI_KEY>
MKWKNSIESPFAQN-UHFFFAOYSA-N

> <FORMULA>
C8H17NO3S

> <MOLECULAR_WEIGHT>
207.29

> <EXACT_MASS>
207.092914105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013123204171038294

> <JCHEM_AVERAGE_POLARIZABILITY>
21.877119672611585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(cyclohexylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.5917411367691624

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1463443956569108

> <JCHEM_PKA_STRONGEST_BASIC>
9.881386047495356

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
50.3939

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$