PC-Compounds ::= {
{
id {
id cid 51838246
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
36,
36,
36
},
aid2 {
15,
27,
10,
11,
35,
36,
7,
9,
11,
10,
17,
43,
8,
10,
37,
12,
14,
15,
38,
39,
13,
18,
22,
16,
40,
41,
20,
42,
24,
23,
44,
45,
21,
46,
47,
19,
48,
20,
26,
49,
25,
50,
51,
52,
53,
54,
29,
30,
28,
55,
31,
56,
57,
58,
59,
60,
28,
32,
61,
33,
62,
34,
63,
64,
65,
66,
67,
68,
69,
35,
70,
35,
71,
72,
73,
74
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 10,
bottom 8,
below 37,
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
},
conformers {
{
x {
{ 72437, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 64347, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 89073, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 59739, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 7665, 10, -3 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 88425, 10, -4 },
{ 95239, 10, -4 },
{ 89721, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 }
},
y {
{ 13433, 10, -4 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 175, 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 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 27445, 10, -4 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 20864, 10, -4 },
{ 29524, 10, -4 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 19819, 10, -4 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 37, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 31594, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 35188, 10, -4 },
{ -87, 10, -2 },
{ 156, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 13653, 10, -4 },
{ 19171, 10, -4 },
{ 25985, 10, -4 },
{ -6, 10, -2 },
{ 237, 10, -2 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
8,
8,
12,
14,
15,
18,
19,
23,
23,
24,
27,
29,
30,
33,
34
},
aid2 {
15,
27,
5,
12,
14,
18,
20,
24,
19,
20,
29,
30,
28,
28,
33,
34,
35,
35
}
}
}
}
}
},
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 { 678, 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 4
},
{
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 12
},
{
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 '00000371F07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C2CC19806320683C004408802A15210008208002420
000888818E0CC80E663284B53B973928E4D61198A98798D9E28EE000020000100000C000040000
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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]
-3-(4-methoxyphenyl)-N-[(5-methyl-2-furyl)methyl]propanamide"
},
{
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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
3-(4-methoxyphenyl)-N-[(5-methyl-2-furanyl)methyl]propanamide"
},
{
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-(butylamino)-1-(2,4-dimethylphenyl
)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]propana
mide"
},
{
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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
3-(4-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]propanamide"
},
{
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-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylid
ene-ethyl]-3-(4-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]propanamide"
},
{
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-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl
]-3-(4-methoxyphenyl)-N-[(5-methyl-2-furyl)methyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H38N2O4/c1-6-7-18-31-30(34)29(27-16-8-21(2)19-
22(27)3)32(20-26-13-9-23(4)36-26)28(33)17-12-24-10-14-25(35-5)15-11-24/h8-11,1
3-16,19,29H,6-7,12,17-18,20H2,1-5H3,(H,31,34)/t29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JYPGLDBBBVHULH-GDLZYMKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "490.28315770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H38N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.6"
},
{
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=C(O2)C)C(=O)CCC3=CC
=C(C=C3)OC"
},
{
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=C(O2)C)C(=O)CC
C3=CC=C(C=C3)OC"
},
{
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 { 718, 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 "490.28315770"
}
},
count {
heavy-atom 36,
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
}
}
}