PC-Compounds ::= {
{
id {
id cid 51743388
},
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,
2,
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,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
9,
18,
31,
15,
8,
9,
12,
15,
22,
49,
7,
9,
10,
33,
11,
34,
35,
13,
15,
36,
16,
37,
38,
14,
39,
40,
18,
41,
42,
17,
19,
20,
43,
44,
45,
46,
47,
21,
25,
27,
24,
48,
50,
51,
52,
23,
55,
26,
53,
54,
24,
29,
56,
57,
58,
59,
28,
60,
61,
30,
62,
32,
63,
64,
65,
66,
67,
31,
68,
69,
70,
71,
72
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 10,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 13,
bottom 15,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 67674, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 58061, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 52469, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 68023, 10, -4 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 45981, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 50131, 10, -4 },
{ 60747, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 46273, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 56917, 10, -4 },
{ 73163, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -125, 10, -2 },
{ 24653, 10, -4 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 21897, 10, -4 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 30187, 10, -4 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 38067, 10, -4 },
{ 34647, 10, -4 },
{ 425, 10, -2 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 37, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 16755, 10, -4 },
{ 11423, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ 30404, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 44027, 10, -4 },
{ 38114, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
8,
13,
13,
17,
18,
19,
21,
23,
27,
30
},
aid2 {
18,
31,
7,
4,
17,
19,
21,
27,
24,
23,
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 { 567, 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 13
},
{
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
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-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-e
thyl]-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-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-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-[(1S)-2-(butylamino)-1-(2,4-di
methylphenyl)-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-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-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-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxida
nylidene-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-[(1S)-2-(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/c1-6-9-12-22(8-3)27(31)29(19-23-13-11-
17-32-23)25(26(30)28-16-10-7-2)24-15-14-20(4)18-21(24)5/h11,13-15,17-18,22,25H
,6-10,12,16,19H2,1-5H3,(H,28,30)/t22-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UULJJEUYQGDPSM-DHLKQENFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 62, 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)NCCCC"
},
{
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)NCCCC"
},
{
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
}
}
}