Mrv0541 05041410442D          

 25 27  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   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
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  3  0  0  0  0
 14 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  2  0  0  0  0
 14 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM007434

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC=C(Br)C(=O)N1CC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1

> <INCHI_KEY>
GGCILSXUAHLDMF-CQSZACIVSA-N

> <FORMULA>
C17H18BrN5O

> <MOLECULAR_WEIGHT>
388.262

> <EXACT_MASS>
387.06947287

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94872944131432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-1,6-dihydropyrimidin-1-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.0524423429999996

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.313899205630358

> <JCHEM_POLAR_SURFACE_AREA>
85.72

> <JCHEM_REFRACTIVITY>
96.21900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl}methyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
RUM

> <CAS>
977089-45-4

$$$$