5850203
  -OEChem-04252422392D

 60 63  0     1  0  0  0  0  0999 V2000
    9.7128   -2.9852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -3.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0437   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -2.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -1.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699   -4.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -4.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   -4.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    3.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    4.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    3.3930    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 15  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 32  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  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 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5850203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAsQIAAAAAAAACAAAAAHgQQAAAADSjFwASDAAPAAAq4BiN2dHDgAAEgAhAJCIEoAFiIgAIgiQAEAAAAFgKogcIQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-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-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[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-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxidanylidene-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-9-methyl-2-(4-methylpiperidino)pyrido[1,2-a]pyrimidin-3-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O4S/c1-15-5-9-27(10-6-15)21-19(23(30)28-8-3-4-16(2)20(28)26-21)12-17(13-24)22(29)25-18-7-11-33(31,32)14-18/h3-4,8,12,15,18H,5-7,9-11,14H2,1-2H3,(H,25,29)/b17-12+

> <PUBCHEM_IUPAC_INCHIKEY>
WISICRYVALTLSE-SFQUDFHCSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
469.17837553

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)C=C(C#N)C(=O)NC4CCS(=O)(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C(=O)NC4CCS(=O)(=O)C4

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.17837553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
21  22  8
22  26  8
27  28  8
28  30  8
29  31  8
30  31  8
11  7  3
8  21  8
8  27  8
9  26  8
9  27  8
9  29  8

$$$$