PC-Compounds ::= {
{
id {
id cid 51743374
},
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,
69,
70,
71,
72
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32
},
aid2 {
9,
15,
20,
32,
7,
9,
13,
14,
15,
43,
8,
9,
10,
33,
12,
15,
34,
11,
35,
36,
18,
37,
38,
16,
39,
40,
17,
19,
20,
41,
42,
21,
22,
23,
25,
44,
45,
24,
28,
46,
47,
48,
26,
49,
29,
50,
51,
52,
53,
54,
55,
56,
57,
58,
27,
59,
60,
61,
62,
27,
63,
30,
64,
65,
66,
31,
67,
68,
69,
70,
32,
71,
72
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 10,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 12,
bottom 15,
below 34,
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,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 67674, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 58061, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 52469, 10, -4 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 68023, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 50131, 10, -4 },
{ 60747, 10, -4 },
{ 4269, 10, -3 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 31951, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 46273, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 56917, 10, -4 },
{ 73163, 10, -4 }
},
y {
{ -10284, 10, -4 },
{ -284, 10, -4 },
{ 2687, 10, -3 },
{ 4716, 10, -4 },
{ 14716, 10, -4 },
{ 4716, 10, -4 },
{ -284, 10, -4 },
{ -284, 10, -4 },
{ -284, 10, -4 },
{ 14716, 10, -4 },
{ 4716, 10, -4 },
{ -10284, 10, -4 },
{ 14716, 10, -4 },
{ 19716, 10, -4 },
{ 4716, 10, -4 },
{ -284, 10, -4 },
{ -15284, 10, -4 },
{ 19716, 10, -4 },
{ -15284, 10, -4 },
{ 24113, 10, -4 },
{ 24716, 10, -4 },
{ 28376, 10, -4 },
{ 11056, 10, -4 },
{ -25284, 10, -4 },
{ 4716, 10, -4 },
{ -25284, 10, -4 },
{ -30284, 10, -4 },
{ -10284, 10, -4 },
{ 32404, 10, -4 },
{ -40284, 10, -4 },
{ 40284, 10, -4 },
{ 36864, 10, -4 },
{ 7816, 10, -4 },
{ 5916, 10, -4 },
{ -5033, 10, -4 },
{ -5033, 10, -4 },
{ 20542, 10, -4 },
{ 1364, 10, -3 },
{ 9466, 10, -4 },
{ 9466, 10, -4 },
{ 18971, 10, -4 },
{ 1364, 10, -3 },
{ 17816, 10, -4 },
{ -5033, 10, -4 },
{ -5033, 10, -4 },
{ 14347, 10, -4 },
{ 22816, 10, -4 },
{ 25086, 10, -4 },
{ -12184, 10, -4 },
{ 30086, 10, -4 },
{ 27816, 10, -4 },
{ 19347, 10, -4 },
{ 25276, 10, -4 },
{ 33746, 10, -4 },
{ 31476, 10, -4 },
{ 14156, 10, -4 },
{ 5687, 10, -4 },
{ 7956, 10, -4 },
{ -28384, 10, -4 },
{ -653, 10, -4 },
{ 7816, 10, -4 },
{ 10086, 10, -4 },
{ -28384, 10, -4 },
{ -4914, 10, -4 },
{ -7184, 10, -4 },
{ -15653, 10, -4 },
{ 3262, 10, -3 },
{ -40284, 10, -4 },
{ -46484, 10, -4 },
{ -40284, 10, -4 },
{ 46244, 10, -4 },
{ 4033, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
7,
12,
12,
17,
19,
20,
24,
26,
29,
31
},
aid2 {
20,
32,
8,
4,
17,
19,
24,
26,
29,
27,
27,
31,
32
}
}
}
}
}
},
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 { 6, 10, 2 }
},
{
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 11
},
{
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 '00000371F07B30000000000000000000000000000001200000003000
0000000000000001C000001E00100000000DACE19806320483C004408802A95290008208002420
000888018E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000
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 "(2R)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxo-ethyl]-2-ethyl-N-(2-furylmethyl)hexanamide"
},
{
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 "(2R)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxoethyl]-2-ethyl-N-(2-furanylmethyl)hexanamide"
},
{
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 "(2R)-N-[(1S)-2-(tert-butylamin
o)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexan
amide"
},
{
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 "(2R)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide"
},
{
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 "(2R)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxidanylidene-ethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide"
},
{
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 "(2R)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
keto-ethyl]-2-ethyl-N-(2-furfuryl)hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H40N2O3/c1-8-10-12-21(9-2)26(31)29(18-22-13-11
-16-32-22)24(25(30)28-27(5,6)7)23-15-14-19(3)17-20(23)4/h11,13-17,21,24H,8-10,
12,18H2,1-7H3,(H,28,30)/t21-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QXNOCWMCCBAKFD-QPPBQGQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "440.30389314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(CC)C(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NC(C)(
C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[C@@H](CC)C(=O)N(CC1=CC=CO1)[C@@H](C2=C(C=C(C=C2)C)C)C
(=O)NC(C)(C)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 { 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 "440.30389314"
}
},
count {
heavy-atom 32,
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
}
}
}