PC-Compounds ::= {
{
id {
id cid 69116540
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
12,
13,
5,
11,
12,
17,
22,
24,
6,
7,
27,
8,
28,
29,
9,
30,
31,
10,
32,
33,
10,
34,
35,
36,
37,
14,
15,
13,
16,
18,
38,
19,
39,
17,
20,
23,
21,
40,
21,
41,
22,
42,
43,
44,
25,
45,
26,
46,
26,
47,
48
},
order {
double,
double,
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,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 66353, 10, -4 },
{ 43211, 10, -4 },
{ 62781, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 56103, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 59209, 10, -4 },
{ 46318, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52531, 10, -4 },
{ 39639, 10, -4 },
{ 52619, 10, -4 },
{ 42746, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7064, 10, -3 },
{ 73981, 10, -4 },
{ 81557, 10, -4 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 89235, 10, -4 },
{ 95168, 10, -4 },
{ 90721, 10, -4 },
{ 83145, 10, -4 },
{ 97605, 10, -4 },
{ 95962, 10, -4 },
{ 65276, 10, -4 },
{ 44391, 10, -4 },
{ 54457, 10, -4 },
{ 33572, 10, -4 },
{ 58819, 10, -4 },
{ 38605, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -9584, 10, -4 },
{ 324, 10, -3 },
{ 7364, 10, -4 },
{ -26756, 10, -4 },
{ 9427, 10, -4 },
{ 1984, 10, -4 },
{ 18932, 10, -4 },
{ 4046, 10, -4 },
{ 20994, 10, -4 },
{ 13551, 10, -4 },
{ 14807, 10, -4 },
{ -2141, 10, -4 },
{ -4203, 10, -4 },
{ 24313, 10, -4 },
{ 12745, 10, -4 },
{ -13708, 10, -4 },
{ -16756, 10, -4 },
{ 31756, 10, -4 },
{ 20188, 10, -4 },
{ -21756, 10, -4 },
{ 29693, 10, -4 },
{ -29803, 10, -4 },
{ -11756, 10, -4 },
{ -31756, 10, -4 },
{ -16756, 10, -4 },
{ -26756, 10, -4 },
{ 3533, 10, -4 },
{ -1293, 10, -4 },
{ -3769, 10, -4 },
{ 25128, 10, -4 },
{ 19805, 10, -4 },
{ -2151, 10, -4 },
{ 3172, 10, -4 },
{ 2427, 10, -3 },
{ 26747, 10, -4 },
{ 10631, 10, -4 },
{ 1843, 10, -3 },
{ 25591, 10, -4 },
{ 6852, 10, -4 },
{ 37649, 10, -4 },
{ 1891, 10, -3 },
{ -21756, 10, -4 },
{ 34308, 10, -4 },
{ -35696, 10, -4 },
{ -5556, 10, -4 },
{ -37956, 10, -4 },
{ -13656, 10, -4 },
{ -29856, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
4,
11,
11,
14,
15,
16,
16,
17,
18,
19,
20,
23,
24,
25
},
aid2 {
17,
22,
24,
14,
15,
18,
19,
17,
20,
23,
21,
21,
22,
25,
26,
26
}
}
}
}
}
},
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 { 508, 10, 0 }
},
{
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 2
},
{
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 0
},
{
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 '00000371E07B30000000000000000000000000000001600000003C60
8000000000005801F000001E00000000000C2CC19E043CC0B30C1800A803B57754008280203502
2008D821B864D80820FAC095B1842188608600C8C9C71C89C08E00000000000000000000000000
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 "N-cyclohexyl-2-indolizin-1-yl-2-oxo-N-phenyl-acetamide"
},
{
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 "N-cyclohexyl-2-(1-indolizinyl)-2-oxo-N-phenylacetamide"
},
{
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 "N-cyclohexyl-2-indolizin-1-yl-2-oxo-N-phenyl
acetamide"
},
{
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 "N-cyclohexyl-2-indolizin-1-yl-2-oxo-N-phenylacetamide"
},
{
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 "N-cyclohexyl-2-indolizin-1-yl-2-oxidanylidene-N-phenyl-eth
anamide"
},
{
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 "N-cyclohexyl-2-indolizin-1-yl-2-keto-N-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N2O2/c25-21(19-14-16-23-15-8-7-13-20(19)23)
22(26)24(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1,3-4,7-10,13-16,18H,2,5-6,11-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XJBFNQPNWCNMCD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "346.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)N(C2=CC=CC=C2)C(=O)C(=O)C3=C4C=CC=CN4C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)N(C2=CC=CC=C2)C(=O)C(=O)C3=C4C=CC=CN4C=C3"
},
{
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 { 418, 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 "346.168127949"
}
},
count {
heavy-atom 26,
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
}
}
}