PC-Compounds ::= {
{
id {
id cid 11167344
},
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,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
13,
27,
14,
26,
30,
8,
14,
40,
27,
33,
28,
8,
9,
10,
36,
11,
37,
12,
38,
39,
15,
16,
41,
42,
43,
17,
18,
14,
19,
20,
21,
44,
22,
45,
24,
46,
25,
47,
48,
49,
50,
51,
52,
53,
23,
28,
23,
54,
55,
26,
56,
26,
57,
29,
31,
58,
34,
59,
60,
32,
61,
33,
35,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 11,
bottom 7,
below 37,
parity counterclockwise,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 63301, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 90991, 10, -4 },
{ 88722, 10, -4 },
{ 80252, 10, -4 },
{ 70252, 10, -4 },
{ 72522, 10, -4 },
{ 80991, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 92573, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -384, 10, -3 },
{ -2116, 10, -3 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ 375, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 25, 10, -2 },
{ -63, 10, -2 },
{ -137, 10, -2 },
{ -6423, 10, -4 },
{ -13326, 10, -4 },
{ -187, 10, -2 },
{ 25, 10, -2 },
{ 87, 10, -2 },
{ 25, 10, -2 },
{ -244, 10, -2 },
{ -244, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -694, 10, -3 },
{ 153, 10, -3 },
{ -74, 10, -3 },
{ -1806, 10, -3 },
{ -2653, 10, -3 },
{ -2426, 10, -3 },
{ -406, 10, -2 },
{ -487, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
10,
10,
12,
12,
15,
16,
17,
18,
21,
22,
24,
25,
27,
29,
31,
32
},
aid2 {
27,
33,
9,
4,
15,
16,
17,
18,
21,
22,
24,
25,
23,
23,
26,
26,
29,
31,
32,
33
}
}
}
}
}
},
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 { 709, 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 5
},
{
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 10
},
{
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 '00000371F07B30000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000D6CE19A063E8692C81400B80631775402A288203122
2008D8A17E6C980EA6E2C4B19F8F3828E4D611D8E80F90D0E00EA0000200000000004000040000
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-[(1S,2S)-2-(3-cyanophenyl)-3-(4-ethoxyphenyl)-1-methyl-p
ropyl]-2-methyl-2-[(5-methyl-2-pyridyl)oxy]propanamide"
},
{
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-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]
-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide"
},
{
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-[(2S,3S)-3-(3-cyanophenyl)-4-(4-eth
oxyphenyl)butan-2-yl]-2-methyl-2-(5-methylpyridin-2-yl)oxypropanamide"
},
{
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-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]
-2-methyl-2-(5-methylpyridin-2-yl)oxypropanamide"
},
{
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-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]
-2-methyl-2-(5-methylpyridin-2-yl)oxy-propanamide"
},
{
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-[(1S,2S)-2-(3-cyanophenyl)-1-methyl-3-p-phenetyl-propyl]
-2-methyl-2-[(5-methyl-2-pyridyl)oxy]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33N3O3/c1-6-34-25-13-11-22(12-14-25)17-26(24-
9-7-8-23(16-24)18-30)21(3)32-28(33)29(4,5)35-27-15-10-20(2)19-31-27/h7-16,19,2
1,26H,6,17H2,1-5H3,(H,32,33)/t21-,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JWBGLSNXGRDLKH-HFZDXXHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "471.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)CC(C2=CC=CC(=C2)C#N)C(C)NC(=O)C(C)(C)OC3=N
C=C(C=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)C[C@@H](C2=CC=CC(=C2)C#N)[C@H](C)NC(=O)C(C
)(C)OC3=NC=C(C=C3)C"
},
{
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 { 842, 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 "471.25219192"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}