11450633
  -OEChem-05072414392D

 46 48  0     1  0  0  0  0  0999 V2000
    8.5991    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  8  5  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11450633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgAQAAAADCjBmAQzAINAAACYBiFSUACiAAAgAgAIiIAIBMiI4CKAkRGUIAholyKIiE8QgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-[(3R)-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-[(3R)-3-amino-1-piperidinyl]-3-methyl-2,4-dioxo-1-pyrimidinyl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[6-[(3<I>R</I>)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-[(3R)-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-[(3R)-3-aminopiperidino]-2,4-diketo-3-methyl-pyrimidin-1-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZSBOMTDTBDDKMP-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
339.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  17  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  13  8
4  16  8
8  5  5
6  16  8
6  17  8

$$$$