5917798
  -OEChem-05042400512D

 54 57  0     1  0  0  0  0  0999 V2000
    9.2128   -3.3621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788   -3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -4.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2347   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -3.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699   -3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -1.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2144   -2.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277   -2.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5917798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAsQIAAAAAAAACAAAAAHgQQAAAADCjFwASBAAPAAAq4BiN2dHDgAAEgAhAJCIEYAFiIgAIgiQAEAAAAFgKogcIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(1-piperidyl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[4-oxo-2-(1-piperidinyl)-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-cyano-<I>N</I>-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[1,1-bis(oxidanylidene)thiolan-3-yl]-2-cyano-3-(4-oxidanylidene-2-piperidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-cyano-N-(1,1-diketothiolan-3-yl)-3-(4-keto-2-piperidino-pyrido[1,2-a]pyrimidin-3-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N5O4S/c22-13-15(20(27)23-16-7-11-31(29,30)14-16)12-17-19(25-8-3-1-4-9-25)24-18-6-2-5-10-26(18)21(17)28/h2,5-6,10,12,16H,1,3-4,7-9,11,14H2,(H,23,27)/b15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZKQTVQCPZYYYHG-NTCAYCPXSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
441.14707541

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)NC4CCS(=O)(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C(\C#N)/C(=O)NC4CCS(=O)(=O)C4

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.14707541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
20  22  8
22  25  8
26  27  8
27  30  8
28  31  8
30  31  8
11  6  3
8  20  8
8  26  8
9  25  8
9  26  8
9  28  8

$$$$