PC-Compounds ::= {
{
id {
id cid 5850203
},
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,
55,
56,
57,
58,
59,
60
},
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,
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,
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,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
27,
28,
28,
29,
29,
30,
30,
31,
33,
33,
33
},
aid2 {
2,
3,
12,
15,
23,
26,
18,
19,
21,
11,
23,
50,
21,
27,
26,
27,
29,
32,
12,
13,
34,
35,
36,
15,
37,
38,
16,
17,
20,
39,
40,
41,
18,
42,
43,
19,
44,
45,
46,
47,
48,
49,
51,
52,
53,
22,
24,
26,
25,
25,
54,
32,
28,
30,
33,
31,
55,
31,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 12,
bottom 13,
below 34,
parity any,
type tetrahedral
},
planar {
left 24,
ltop 22,
lbottom 54,
right 25,
rtop 32,
rbottom 23,
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,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 97128, 10, -4 },
{ 105788, 10, -4 },
{ 10456, 10, -3 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 90437, 10, -4 },
{ 82347, 10, -4 },
{ 81301, 10, -4 },
{ 92128, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 29176, 10, -4 },
{ 76102, 10, -4 },
{ 95453, 10, -4 },
{ 87337, 10, -4 },
{ 76147, 10, -4 },
{ 81699, 10, -4 },
{ 81301, 10, -4 },
{ 90212, 10, -4 },
{ 97792, 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 },
{ 67272, 10, -4 },
{ 93062, 10, -4 },
{ 95331, 10, -4 },
{ 86862, 10, -4 },
{ 6935, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 35376, 10, -4 },
{ 29248, 10, -4 },
{ 22977, 10, -4 }
},
y {
{ -29852, 10, -4 },
{ -34852, 10, -4 },
{ -23161, 10, -4 },
{ -6488, 10, -4 },
{ -6488, 10, -4 },
{ 23512, 10, -4 },
{ -21488, 10, -4 },
{ 23512, 10, -4 },
{ 8512, 10, -4 },
{ -16488, 10, -4 },
{ -26488, 10, -4 },
{ -2242, 10, -3 },
{ -36433, 10, -4 },
{ 33512, 10, -4 },
{ -38512, 10, -4 },
{ 23512, 10, -4 },
{ 38512, 10, -4 },
{ 18512, 10, -4 },
{ 33512, 10, -4 },
{ 38512, 10, -4 },
{ 18512, 10, -4 },
{ 8512, 10, -4 },
{ -11488, 10, -4 },
{ 3512, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ 18512, 10, -4 },
{ 23859, 10, -4 },
{ 3166, 10, -4 },
{ 1872, 10, -3 },
{ 8304, 10, -4 },
{ -11488, 10, -4 },
{ 33858, 10, -4 },
{ -29865, 10, -4 },
{ -18776, 10, -4 },
{ -17051, 10, -4 },
{ -36433, 10, -4 },
{ -42599, 10, -4 },
{ 39712, 10, -4 },
{ -44409, 10, -4 },
{ -41034, 10, -4 },
{ 17686, 10, -4 },
{ 24589, 10, -4 },
{ 43262, 10, -4 },
{ 43262, 10, -4 },
{ 13763, 10, -4 },
{ 13763, 10, -4 },
{ 39338, 10, -4 },
{ 32436, 10, -4 },
{ -24588, 10, -4 },
{ 33143, 10, -4 },
{ 41612, 10, -4 },
{ 43882, 10, -4 },
{ 6612, 10, -4 },
{ -3034, 10, -4 },
{ 21841, 10, -4 },
{ 5183, 10, -4 },
{ 33786, 10, -4 },
{ 40058, 10, -4 },
{ 3393, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
9,
11,
21,
22,
27,
28,
29,
30
},
aid2 {
21,
27,
26,
27,
29,
7,
22,
26,
28,
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 { 118, 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
80000000000000800000001E04100000000D28C5C004830003C0000AB80623767470E000012002
10090881280058888002208900040000001602A881C21000000A00000000000000000000000000
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-[9-methyl-2-(4-met
hyl-1-piperidyl)-4-oxo-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-[9-methyl-2-(4-met
hyl-1-piperidinyl)-4-oxo-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-[9-m
ethyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enami
de"
},
{
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-[9-methyl-2-(4-met
hylpiperidin-1-yl)-4-oxopyrido[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-[9-me
thyl-2-(4-methylpiperidin-1-yl)-4-oxidanylidene-pyrido[1,2-a]pyrimidin-3-yl]pr
op-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-9-methyl-
2-(4-methylpiperidino)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/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+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WISICRYVALTLSE-SFQUDFHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "469.17837553"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)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 "CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C(=O)NC4C
CS(=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 "469.17837553"
}
},
count {
heavy-atom 33,
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
}
}
}