PC-Compounds ::= {
{
id {
id cid 51743382
},
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,
73,
74,
75,
76
},
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,
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,
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,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34
},
aid2 {
13,
15,
25,
34,
6,
13,
46,
12,
15,
19,
7,
8,
35,
9,
36,
37,
10,
38,
39,
11,
40,
41,
11,
42,
43,
44,
45,
13,
16,
47,
15,
17,
18,
48,
21,
22,
20,
49,
50,
24,
51,
52,
25,
53,
54,
23,
55,
56,
26,
29,
27,
57,
30,
58,
59,
60,
61,
62,
31,
28,
63,
28,
64,
32,
65,
66,
67,
68,
69,
70,
33,
71,
72,
73,
74,
34,
75,
76
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 13,
bottom 16,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 18,
bottom 17,
below 48,
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,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 76334, 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 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 66722, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 6113, 10, -3 },
{ 54641, 10, -4 },
{ 67286, 10, -4 },
{ 76683, 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 },
{ 80622, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 58792, 10, -4 },
{ 69407, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 68671, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 54933, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 65577, 10, -4 },
{ 81823, 10, -4 }
},
y {
{ -284, 10, -4 },
{ -10284, 10, -4 },
{ 2687, 10, -3 },
{ 14716, 10, -4 },
{ 4716, 10, -4 },
{ 19716, 10, -4 },
{ 29716, 10, -4 },
{ 14716, 10, -4 },
{ 34716, 10, -4 },
{ 19716, 10, -4 },
{ 29716, 10, -4 },
{ -284, 10, -4 },
{ 4716, 10, -4 },
{ 4716, 10, -4 },
{ -284, 10, -4 },
{ -10284, 10, -4 },
{ -284, 10, -4 },
{ 14716, 10, -4 },
{ 14716, 10, -4 },
{ 4716, 10, -4 },
{ -15284, 10, -4 },
{ -15284, 10, -4 },
{ -284, 10, -4 },
{ 19716, 10, -4 },
{ 24113, 10, -4 },
{ -25284, 10, -4 },
{ -25284, 10, -4 },
{ -30284, 10, -4 },
{ -10284, 10, -4 },
{ 4716, 10, -4 },
{ 32404, 10, -4 },
{ -40284, 10, -4 },
{ 40284, 10, -4 },
{ 36864, 10, -4 },
{ 13516, 10, -4 },
{ 2864, 10, -3 },
{ 35542, 10, -4 },
{ 9967, 10, -4 },
{ 9967, 10, -4 },
{ 39466, 10, -4 },
{ 39466, 10, -4 },
{ 20793, 10, -4 },
{ 1389, 10, -3 },
{ 35542, 10, -4 },
{ 2864, 10, -3 },
{ 17816, 10, -4 },
{ 5916, 10, -4 },
{ -1484, 10, -4 },
{ -5033, 10, -4 },
{ -5033, 10, -4 },
{ 20542, 10, -4 },
{ 1364, 10, -3 },
{ 18971, 10, -4 },
{ 1364, 10, -3 },
{ 9466, 10, -4 },
{ 9466, 10, -4 },
{ -12184, 10, -4 },
{ -5033, 10, -4 },
{ -5033, 10, -4 },
{ 14347, 10, -4 },
{ 22816, 10, -4 },
{ 25086, 10, -4 },
{ -28384, 10, -4 },
{ -28384, 10, -4 },
{ -4914, 10, -4 },
{ -7184, 10, -4 },
{ -15653, 10, -4 },
{ -653, 10, -4 },
{ 7816, 10, -4 },
{ 10086, 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,
12,
14,
16,
16,
21,
22,
25,
26,
27,
31,
33
},
aid2 {
25,
34,
5,
17,
21,
22,
26,
27,
31,
28,
28,
33,
34
}
}
}
}
}
},
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 { 633, 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 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 '00000371F07B30000000000000000000000000000001200000003060
0000000000000001C000001E00100000000D2CE19806320483C004408802A95290008208002420
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 "(2S)-N-[(1R)-2-(cyclohexylamino)-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 "(2S)-N-[(1R)-2-(cyclohexylamino)-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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2
,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide"
},
{
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)-N-[(1R)-2-(cyclohexylamino)-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 "(2S)-N-[(1R)-2-(cyclohexylamino)-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 "(2S)-N-[(1R)-2-(cyclohexylamino)-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/C29H42N2O3/c1-5-7-12-23(6-2)29(33)31(20-25-15-11-
18-34-25)27(26-17-16-21(3)19-22(26)4)28(32)30-24-13-9-8-10-14-24/h11,15-19,23-
24,27H,5-10,12-14,20H2,1-4H3,(H,30,32)/t23-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSBPNVZMIYWONQ-WNCULLNHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 67, 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 "466.31954321"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H42N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.7"
},
{
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)NC3CCC
CC3"
},
{
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)NC3CCCCC3"
},
{
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 "466.31954321"
}
},
count {
heavy-atom 34,
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
}
}
}