Mrv1652306031608152D          

 14 14  0  0  0  0            999 V2000
    8.9070    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044448

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CC1=CC=C(CSCCN)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3

> <INCHI_KEY>
JFGCGQJHMUYGLU-UHFFFAOYSA-N

> <FORMULA>
C10H18N2OS

> <MOLECULAR_WEIGHT>
214.33

> <EXACT_MASS>
214.113984382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.180974758036236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.5533424963333331

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.711391836614718

> <JCHEM_POLAR_SURFACE_AREA>
42.4

> <JCHEM_REFRACTIVITY>
62.6716

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine

> <CAS>
66356-53-4

$$$$