PC-Compounds ::= {
{
id {
id cid 69321385
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
13,
14,
15,
10,
15,
41,
13,
19,
42,
24,
29,
8,
9,
30,
31,
10,
32,
33,
11,
34,
35,
13,
36,
12,
37,
38,
14,
39,
40,
17,
16,
18,
43,
44,
20,
45,
46,
21,
22,
23,
24,
47,
48,
49,
25,
50,
26,
51,
28,
52,
53,
27,
54,
27,
55,
56,
29,
57,
58
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 8,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
}
},
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 {
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 80622, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 37, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -6, 10, -2 },
{ -144, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 17869, 10, -4 },
{ 94, 10, -2 },
{ 7131, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
18,
18,
19,
19,
21,
22,
23,
25,
26,
28
},
aid2 {
24,
29,
4,
21,
22,
23,
24,
25,
26,
28,
27,
27,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 518, 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 4
},
{
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 2
},
{
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 12
},
{
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 '00000371E07B30000000000000000000000000000000000000003C40
0000000000000001C000001E00100000000C2CC19A043EC092C81000A802B57754008280203112
2008D8A1B874980860F2C095B1942008609600C8C8071888808E00000000000000000000000000
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 "(2S)-8-oxo-2-[(2-phenylacetyl)amino]-N-(3-pyridyl)decanami
de"
},
{
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 "(2S)-8-oxo-2-[(1-oxo-2-phenylethyl)amino]-N-(3-pyridinyl)d
ecanamide"
},
{
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 "(2S)-8-oxo-2-[(2-phenylacetyl)amino]-N-pyrid
in-3-yldecanamide"
},
{
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 "(2S)-8-oxo-2-[(2-phenylacetyl)amino]-N-pyridin-3-yldecanam
ide"
},
{
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 "(2S)-8-oxidanylidene-2-(2-phenylethanoylamino)-N-pyridin-3
-yl-decanamide"
},
{
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 "(2S)-8-keto-2-[(2-phenylacetyl)amino]-N-(3-pyridyl)caprami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29N3O3/c1-2-20(27)13-7-4-8-14-21(23(29)25-19-
12-9-15-24-17-19)26-22(28)16-18-10-5-3-6-11-18/h3,5-6,9-12,15,17,21H,2,4,7-8,1
3-14,16H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VROMREOKLWJGDZ-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "395.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)CCCCCC(C(=O)NC1=CN=CC=C1)NC(=O)CC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)CCCCC[C@@H](C(=O)NC1=CN=CC=C1)NC(=O)CC2=CC=CC=C2"
},
{
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 { 882, 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 "395.22089180"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}