PC-Compounds ::= {
{
id {
id cid 60476292
},
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
},
element {
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
33,
33,
33
},
aid2 {
20,
7,
7,
32,
13,
14,
15,
20,
22,
47,
21,
26,
28,
52,
26,
32,
11,
12,
34,
35,
13,
36,
37,
14,
38,
39,
40,
41,
42,
43,
16,
17,
18,
20,
19,
44,
21,
45,
21,
46,
23,
25,
24,
48,
26,
27,
29,
49,
29,
50,
30,
31,
51,
33,
53,
54,
32,
55,
56,
57,
58
},
order {
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 }
},
y {
{ -75, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -2751, 10, -4 },
{ -2751, 10, -4 },
{ -21423, 10, -4 },
{ -28326, 10, -4 },
{ -13577, 10, -4 },
{ -6674, 10, -4 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -406, 10, -2 },
{ -244, 10, -2 },
{ -487, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 287, 10, -2 },
{ 206, 10, -2 },
{ 356, 10, -2 },
{ 46423, 10, -4 },
{ 53326, 10, -4 },
{ 356, 10, -2 },
{ 57869, 10, -4 },
{ 556, 10, -2 },
{ 47131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
15,
15,
16,
17,
18,
19,
22,
22,
23,
24,
25,
27,
28,
31
},
aid2 {
26,
28,
26,
32,
16,
17,
18,
19,
21,
21,
23,
25,
24,
27,
29,
29,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 814, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C60
81000000000000014000001E00140000000C08C1980433C083D04000A902277277008200012502
002988012864DA0820BAC0DD91842188609400C8C9C71C88008E00008040000200000001008000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-(1
-piperidyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-(1
-piperidinyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl
]-5-nitro-2-piperidin-1-ylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-pi
peridin-1-ylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]-5-
nitro-2-piperidin-1-yl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(6-ethyl-4-keto-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-p
iperidino-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H25N5O4/c1-2-17-14-22(30)27-23(25-17)16-7-6-8-
18(13-16)26-24(31)20-15-19(29(32)33)9-10-21(20)28-11-4-3-5-12-28/h6-10,13-15H,
2-5,11-12H2,1H3,(H,26,31)(H,25,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MOVACUFSGYEBSK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "447.19065430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H25N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC(=O)N=C(N1)C2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O
)[O-])N4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC(=O)N=C(N1)C2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O
)[O-])N4CCCCC4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.19065430"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}