Mrv1652309112105482D          

 24 25  0  0  0  0            999 V2000
   -0.1568    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.1796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.0046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -3.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249298

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23)

> <INCHI_KEY>
HACAXCYSHKSNPR-UHFFFAOYSA-N

> <FORMULA>
C16H26N4O2S2

> <MOLECULAR_WEIGHT>
370.53

> <EXACT_MASS>
370.149718441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7439099364409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[4-(cyclooctylamino)pyridin-3-yl]sulfonyl}-3-ethylthiourea

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.6482065243333324

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.849789609041466

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.429842254801373

> <JCHEM_PKA_STRONGEST_BASIC>
5.01653134248998

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
102.3478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(cyclooctylamino)pyridin-3-ylsulfonyl]-3-ethylthiourea

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0249298

> <GENERIC_NAME>
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea

$$$$