PC-Compounds ::= {
{
id {
id cid 51747592
},
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
},
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
35,
35,
35
},
aid2 {
10,
19,
31,
12,
34,
35,
7,
11,
12,
8,
10,
37,
9,
10,
36,
14,
15,
16,
13,
18,
19,
38,
39,
17,
21,
24,
40,
41,
42,
43,
44,
45,
46,
47,
48,
20,
49,
50,
23,
51,
26,
25,
52,
53,
22,
54,
23,
27,
55,
56,
57,
58,
29,
30,
28,
59,
60,
61,
62,
31,
63,
32,
64,
33,
65,
66,
34,
67,
34,
68,
69,
70,
71
},
order {
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 9,
bottom 10,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 72437, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 64347, 10, -4 },
{ 45981, 10, -4 },
{ 74128, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 79128, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 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 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 6001, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 59739, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 7665, 10, -3 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 85294, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 }
},
y {
{ 3988, 10, -4 },
{ 1992, 10, -3 },
{ -6012, 10, -4 },
{ 23988, 10, -4 },
{ 8988, 10, -4 },
{ 18988, 10, -4 },
{ 3988, 10, -4 },
{ 23988, 10, -4 },
{ -6012, 10, -4 },
{ 8988, 10, -4 },
{ 18988, 10, -4 },
{ 3988, 10, -4 },
{ -11012, 10, -4 },
{ 28988, 10, -4 },
{ 32648, 10, -4 },
{ 15328, 10, -4 },
{ 8988, 10, -4 },
{ -11012, 10, -4 },
{ 23988, 10, -4 },
{ 3988, 10, -4 },
{ -21012, 10, -4 },
{ -26012, 10, -4 },
{ -21012, 10, -4 },
{ -6012, 10, -4 },
{ 8988, 10, -4 },
{ 33933, 10, -4 },
{ -36012, 10, -4 },
{ 36012, 10, -4 },
{ 3988, 10, -4 },
{ 18988, 10, -4 },
{ 27352, 10, -4 },
{ 8988, 10, -4 },
{ 23988, 10, -4 },
{ 18988, 10, -4 },
{ 18988, 10, -4 },
{ 10188, 10, -4 },
{ 22088, 10, -4 },
{ 24814, 10, -4 },
{ 17911, 10, -4 },
{ 34357, 10, -4 },
{ 32088, 10, -4 },
{ 23618, 10, -4 },
{ 29548, 10, -4 },
{ 38017, 10, -4 },
{ 35748, 10, -4 },
{ 18428, 10, -4 },
{ 9958, 10, -4 },
{ 12228, 10, -4 },
{ 13737, 10, -4 },
{ 13737, 10, -4 },
{ -7912, 10, -4 },
{ -762, 10, -4 },
{ -762, 10, -4 },
{ -24112, 10, -4 },
{ -24112, 10, -4 },
{ -643, 10, -4 },
{ -2912, 10, -4 },
{ -11382, 10, -4 },
{ 38082, 10, -4 },
{ -36012, 10, -4 },
{ -42212, 10, -4 },
{ -36012, 10, -4 },
{ 41676, 10, -4 },
{ -2212, 10, -4 },
{ 22088, 10, -4 },
{ 26704, 10, -4 },
{ 5888, 10, -4 },
{ 30188, 10, -4 },
{ 13618, 10, -4 },
{ 15888, 10, -4 },
{ 24357, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
9,
9,
13,
18,
19,
21,
22,
25,
25,
26,
28,
29,
30,
32,
33
},
aid2 {
19,
31,
5,
13,
18,
21,
23,
26,
22,
23,
29,
30,
28,
31,
32,
33,
34,
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 { 683, 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 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 '00000371F07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000CACE19806320683C004408802A95290008208002420
000888018E0CC80E663284B53B973928E4D61198A98798D9E28EE000020000100000C000040000
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-e
thyl]-N-(2-furylmethyl)-3-(4-methoxyphenyl)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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-N-(2-furanylmethyl)-3-(4-methoxyphenyl)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-[(1S)-2-(tert-butylamino)-1-(2,4-di
methylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propa
namide"
},
{
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxida
nylidene-ethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-keto-
ethyl]-N-(2-furfuryl)-3-(4-methoxyphenyl)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/C29H36N2O4/c1-20-9-15-25(21(2)18-20)27(28(33)30-2
9(3,4)5)31(19-24-8-7-17-35-24)26(32)16-12-22-10-13-23(34-6)14-11-22/h7-11,13-1
5,17-18,27H,12,16,19H2,1-6H3,(H,30,33)/t27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NWQZDKBFVRHFGD-MHZLTWQESA-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 "476.26750763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H36N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)C(C(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)CCC3=CC=
C(C=C3)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)[C@@H](C(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)CCC
3=CC=C(C=C3)OC)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 { 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 "476.26750763"
}
},
count {
heavy-atom 35,
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
}
}
}