Mrv1652306031608522D          

 30 31  0  0  0  0            999 V2000
    4.5148   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -1.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -0.0733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
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 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
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 25 15  1  0  0  0  0
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 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045147

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC(CCC(CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O2S.ClH/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1H

> <INCHI_KEY>
UPZSMWCRMXVNOX-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN3O2S

> <MOLECULAR_WEIGHT>
446.01

> <EXACT_MASS>
445.159076

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38542659214924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-amino-1,6-diphenylhexan-2-yl)[(1,3-thiazol-5-yl)methoxy]carboximidic acid hydrochloride

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.777805544344592

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007758392165104

> <JCHEM_PKA_STRONGEST_BASIC>
10.034314147416865

> <JCHEM_POLAR_SURFACE_AREA>
80.73

> <JCHEM_REFRACTIVITY>
116.91729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-amino-1,6-diphenylhexan-2-yl)(1,3-thiazol-5-ylmethoxy)carboximidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbamic acid, N-[(1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride

> <CAS>
1247119-33-0

$$$$