PC-Compounds ::= {
{
id {
id cid 51753526
},
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
},
element {
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
13,
16,
21,
31,
6,
13,
43,
12,
15,
16,
7,
8,
32,
9,
33,
34,
10,
35,
36,
11,
37,
38,
11,
39,
40,
41,
42,
13,
14,
44,
17,
18,
21,
45,
46,
19,
22,
25,
23,
47,
20,
48,
49,
26,
50,
51,
27,
24,
52,
24,
53,
28,
54,
55,
56,
29,
57,
58,
30,
59,
60,
61,
62,
63,
64,
65,
31,
66,
67
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 13,
bottom 14,
below 44,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 73007, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 81097, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 87788, 10, -4 },
{ 82788, 10, -4 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 68671, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 82386, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 93954, 10, -4 },
{ 8531, 10, -3 }
},
y {
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 32445, 10, -4 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 18433, 10, -4 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 25864, 10, -4 },
{ 34524, 10, -4 },
{ 163, 10, -2 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 1275, 10, -3 },
{ 1275, 10, -3 },
{ 4225, 10, -3 },
{ 4225, 10, -3 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 206, 10, -2 },
{ 87, 10, -2 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ -94, 10, -2 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -256, 10, -2 },
{ -256, 10, -2 },
{ -2131, 10, -4 },
{ -44, 10, -2 },
{ -12869, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 12368, 10, -4 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ 25216, 10, -4 },
{ 40188, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
12,
14,
14,
17,
18,
21,
22,
23,
27,
30
},
aid2 {
21,
31,
5,
17,
18,
22,
23,
27,
24,
24,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 575, 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 3
},
{
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 9
},
{
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 '00000371F07B30000000000000000000000000000001200000003060
0000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000
200000000000000000'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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-e
thyl]-N-(2-furylmethyl)pentanamide"
},
{
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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-N-(2-furanylmethyl)pentanamide"
},
{
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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylp
henyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pentanamide"
},
{
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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-N-(furan-2-ylmethyl)pentanamide"
},
{
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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxida
nylidene-ethyl]-N-(furan-2-ylmethyl)pentanamide"
},
{
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-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-keto-
ethyl]-N-(2-furfuryl)valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H36N2O3/c1-4-5-13-24(29)28(18-22-12-9-16-31-22
)25(23-15-14-19(2)17-20(23)3)26(30)27-21-10-7-6-8-11-21/h9,12,14-17,21,25H,4-8
,10-11,13,18H2,1-3H3,(H,27,30)/t25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MUYPYZKUDXJSIY-RUZDIDTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "424.27259301"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NC3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(=O)N(CC1=CC=CO1)[C@H](C2=C(C=C(C=C2)C)C)C(=O)NC3CCCC
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 { 626, 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 "424.27259301"
}
},
count {
heavy-atom 31,
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
}
}
}