PC-Compounds ::= {
{
id {
id cid 51752965
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
9,
16,
29,
11,
6,
8,
11,
9,
13,
37,
7,
9,
33,
10,
12,
16,
34,
35,
15,
20,
14,
19,
36,
17,
38,
39,
22,
40,
41,
18,
42,
23,
21,
43,
44,
19,
24,
45,
46,
47,
48,
25,
49,
50,
26,
27,
28,
51,
52,
53,
54,
55,
56,
57,
30,
58,
31,
59,
29,
60,
61,
32,
62,
32,
63,
64
},
order {
double,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 33,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 72437, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 64347, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 74128, 10, -4 },
{ 79128, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 31951, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 59739, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 7665, 10, -3 },
{ 85294, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 13433, 10, -4 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 27445, 10, -4 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 29524, 10, -4 },
{ 20864, 10, -4 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 37, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -306, 10, -2 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 31594, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ 35188, 10, -4 },
{ 20216, 10, -4 },
{ 6, 10, -2 },
{ -237, 10, -2 },
{ -156, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
7,
7,
10,
12,
15,
16,
18,
22,
22,
23,
26,
27,
28,
30,
31
},
aid2 {
16,
29,
4,
10,
12,
15,
19,
18,
23,
19,
26,
27,
28,
30,
31,
29,
32,
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 { 59, 10, 1 }
},
{
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 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 '00000371F07B30000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C2CE19806320483C004408802A95290008208002420
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 "(2R)-N-butyl-2-(2,4-dimethylphenyl)-2-[2-furylmethyl-(2-ph
enylacetyl)amino]acetamide"
},
{
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-butyl-2-(2,4-dimethylphenyl)-2-[2-furanylmethyl-(1-
oxo-2-phenylethyl)amino]acetamide"
},
{
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-butyl-2-(2,4-dimethylphenyl)-2-[furan
-2-ylmethyl-(2-phenylacetyl)amino]acetamide"
},
{
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-butyl-2-(2,4-dimethylphenyl)-2-[furan-2-ylmethyl-(2
-phenylacetyl)amino]acetamide"
},
{
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-butyl-2-(2,4-dimethylphenyl)-2-[furan-2-ylmethyl(2-
phenylethanoyl)amino]ethanamide"
},
{
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-butyl-2-(2,4-dimethylphenyl)-2-[2-furfuryl-(2-pheny
lacetyl)amino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H32N2O3/c1-4-5-15-28-27(31)26(24-14-13-20(2)17
-21(24)3)29(19-23-12-9-16-32-23)25(30)18-22-10-7-6-8-11-22/h6-14,16-17,26H,4-5
,15,18-19H2,1-3H3,(H,28,31)/t26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJCPHWPSHTZJQM-AREMUKBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "432.24129289"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC3=CC=CC=
C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC3=C
C=CC=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 "432.24129289"
}
},
count {
heavy-atom 32,
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
}
}
}