PC-Compounds ::= {
{
id {
id cid 5917798
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
26,
27,
27,
28,
28,
30,
30,
31
},
aid2 {
2,
3,
12,
14,
21,
25,
11,
21,
39,
18,
19,
20,
20,
26,
25,
26,
28,
29,
12,
13,
32,
33,
34,
14,
35,
36,
37,
38,
16,
17,
40,
41,
18,
42,
43,
19,
44,
45,
46,
47,
48,
49,
22,
23,
24,
25,
24,
29,
50,
27,
30,
51,
31,
52,
31,
53,
54
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 12,
bottom 13,
below 32,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 29,
right 24,
rtop 50,
rbottom 22,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 92128, 10, -4 },
{ 100788, 10, -4 },
{ 90049, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 82347, 10, -4 },
{ 90437, 10, -4 },
{ 97128, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 76102, 10, -4 },
{ 76147, 10, -4 },
{ 81699, 10, -4 },
{ 95453, 10, -4 },
{ 87337, 10, -4 },
{ 102144, 10, -4 },
{ 101277, 10, -4 },
{ 67272, 10, -4 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 68656, 10, -4 },
{ 76626, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 6935, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -33621, 10, -4 },
{ -38621, 10, -4 },
{ -43403, 10, -4 },
{ -1597, 10, -4 },
{ -1597, 10, -4 },
{ -16597, 10, -4 },
{ 28403, 10, -4 },
{ 28403, 10, -4 },
{ 13403, 10, -4 },
{ -11597, 10, -4 },
{ -21597, 10, -4 },
{ -31542, 10, -4 },
{ -1753, 10, -3 },
{ -24961, 10, -4 },
{ 38403, 10, -4 },
{ 28403, 10, -4 },
{ 43403, 10, -4 },
{ 23403, 10, -4 },
{ 38403, 10, -4 },
{ 23403, 10, -4 },
{ -6597, 10, -4 },
{ 13403, 10, -4 },
{ -1597, 10, -4 },
{ 8403, 10, -4 },
{ 8403, 10, -4 },
{ 23403, 10, -4 },
{ 2875, 10, -3 },
{ 8056, 10, -4 },
{ -6597, 10, -4 },
{ 23611, 10, -4 },
{ 13195, 10, -4 },
{ -24974, 10, -4 },
{ -31542, 10, -4 },
{ -37708, 10, -4 },
{ -13886, 10, -4 },
{ -1216, 10, -3 },
{ -28605, 10, -4 },
{ -20354, 10, -4 },
{ -19697, 10, -4 },
{ 37326, 10, -4 },
{ 44229, 10, -4 },
{ 22577, 10, -4 },
{ 2948, 10, -3 },
{ 48152, 10, -4 },
{ 48152, 10, -4 },
{ 18653, 10, -4 },
{ 18653, 10, -4 },
{ 44229, 10, -4 },
{ 37326, 10, -4 },
{ 11503, 10, -4 },
{ 34949, 10, -4 },
{ 1857, 10, -4 },
{ 26732, 10, -4 },
{ 10074, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
9,
11,
20,
22,
26,
27,
28,
30
},
aid2 {
20,
26,
25,
26,
28,
6,
22,
25,
27,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 111, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB8004000000000000000000000000001200000002C40
80000000000000800000001E04100000000C28C5C004810003C0000AB80623767470E000012002
10090881180058888002208900040000001602A881C21000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(1-piperi
dyl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[4-oxo-2-(1-piperi
dinyl)-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-o
xo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(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"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[1,1-bis(oxidanylidene)thiolan-3-yl]-2-cyano-3-(4-ox
idanylidene-2-piperidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-2-cyano-N-(1,1-diketothiolan-3-yl)-3-(4-keto-2-piperid
ino-pyrido[1,2-a]pyrimidin-3-yl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23N5O4S/c22-13-15(20(27)23-16-7-11-31(29,30)1
4-16)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+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZKQTVQCPZYYYHG-NTCAYCPXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.14707541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)NC4CCS(=O)(
=O)C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C(\C#N)/C(=O)NC4CCS(=
O)(=O)C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 131, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.14707541"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}