Mrv1572004221604532D          

 20 21  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018478

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1N1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3

> <INCHI_KEY>
XVTVPGKWYHWYAD-UHFFFAOYSA-N

> <FORMULA>
C16H22N2O2

> <MOLECULAR_WEIGHT>
274.364

> <EXACT_MASS>
274.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76259713745434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(propan-2-yl)amino]-3-[2-(1H-pyrrol-1-yl)phenoxy]propan-2-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.5557377996666664

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0878396501849

> <JCHEM_PKA_STRONGEST_BASIC>
9.666165950428896

> <JCHEM_POLAR_SURFACE_AREA>
46.42

> <JCHEM_REFRACTIVITY>
90.12790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isamoltane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isamoltan

> <CAS>
116861-00-8

$$$$