PC-Compounds ::= {
{
id {
id cid 51750917
},
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,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
17,
19,
27,
35,
24,
8,
17,
38,
16,
19,
22,
18,
24,
62,
10,
11,
12,
10,
13,
14,
15,
36,
37,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
17,
20,
54,
19,
21,
55,
25,
26,
23,
56,
57,
27,
58,
59,
24,
60,
61,
28,
31,
29,
63,
32,
30,
64,
30,
65,
33,
66,
67,
68,
34,
69,
70,
71,
72,
35,
73,
74
},
order {
double,
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,
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 17,
bottom 20,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 21,
bottom 19,
below 55,
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 {
{ 3866, 10, -3 },
{ 73301, 10, -4 },
{ 6865, 10, -3 },
{ 10816, 10, -3 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 90343, 10, -4 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4366, 10, -3 },
{ 3366, 10, -3 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 83149, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 87533, 10, -4 },
{ 64641, 10, -4 },
{ 97436, 10, -4 },
{ 99172, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 71069, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 81044, 10, -4 },
{ 55981, 10, -4 },
{ 84791, 10, -4 },
{ 7713, 10, -3 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 5269, 10, -3 },
{ 4903, 10, -3 },
{ 4676, 10, -3 },
{ 38291, 10, -4 },
{ 28291, 10, -4 },
{ 3056, 10, -3 },
{ 3903, 10, -3 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 81337, 10, -4 },
{ 89033, 10, -4 },
{ 81707, 10, -4 },
{ 61234, 10, -4 },
{ 58702, 10, -4 },
{ 103621, 10, -4 },
{ 97652, 10, -4 },
{ 8948, 10, -3 },
{ 7001, 10, -3 },
{ 41951, 10, -4 },
{ 7001, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 8433, 10, -3 },
{ 49781, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 90806, 10, -4 },
{ 77563, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 29863, 10, -4 },
{ -7399, 10, -4 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -771, 10, -3 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 2616, 10, -3 },
{ 884, 10, -3 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -764, 10, -4 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 8224, 10, -4 },
{ 125, 10, -2 },
{ 6833, 10, -4 },
{ -3015, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 2016, 10, -3 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 19463, 10, -4 },
{ -425, 10, -2 },
{ 28735, 10, -4 },
{ 35163, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 156, 10, -2 },
{ 2306, 10, -3 },
{ 3153, 10, -3 },
{ 2926, 10, -3 },
{ 1194, 10, -3 },
{ 347, 10, -3 },
{ 574, 10, -3 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 387, 10, -2 },
{ 325, 10, -2 },
{ 263, 10, -2 },
{ 263, 10, -2 },
{ 325, 10, -2 },
{ 387, 10, -2 },
{ 37, 10, -2 },
{ -6693, 10, -4 },
{ 1424, 10, -3 },
{ 10345, 10, -4 },
{ 1768, 10, -3 },
{ 10722, 10, -4 },
{ 7265, 10, -4 },
{ 13029, 10, -4 },
{ -1385, 10, -3 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 14205, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 30235, 10, -4 },
{ 41348, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
16,
18,
20,
20,
25,
26,
27,
28,
29,
32,
34
},
aid2 {
27,
35,
6,
19,
25,
26,
28,
29,
32,
30,
30,
34,
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 { 775, 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 2
},
{
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 9
},
{
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 '00000371F07B38000000000000000000000000000001624000003000
0000000000000001C000001E00100000000EACE19806320483C004408802A95290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879C9BC28FC0000200001000008000040000
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)-1-(2,4-dimethylphenyl)-2-oxo-2-(1,1,3,3-tetra
methylbutylamino)ethyl]-N-(2-furylmethyl)-5-oxo-pyrrolidine-2-carboxamide"
},
{
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)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimeth
ylpentan-2-ylamino)ethyl]-N-(2-furanylmethyl)-5-oxo-2-pyrrolidinecarboxamide"
},
{
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)-1-(2,4-dimethylphenyl)-2
-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(furan-2-ylmethyl)-5-o
xopyrrolidine-2-carboxamide"
},
{
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)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimeth
ylpentan-2-ylamino)ethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide"
},
{
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)-1-(2,4-dimethylphenyl)-2-oxidanylidene-2-(2,4
,4-trimethylpentan-2-ylamino)ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrro
lidine-2-carboxamide"
},
{
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)-1-(2,4-dimethylphenyl)-2-keto-2-(1,1,3,3-tetr
amethylbutylamino)ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H39N3O4/c1-18-10-11-21(19(2)15-18)24(25(33)30-
28(6,7)17-27(3,4)5)31(16-20-9-8-14-35-20)26(34)22-12-13-23(32)29-22/h8-11,14-1
5,22,24H,12-13,16-17H2,1-7H3,(H,29,32)(H,30,33)/t22-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DSSKRPRLZSKBRU-LADGPHEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "481.29405673"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H39N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.6"
},
{
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)CC(C)(C)C)N(CC2=CC=CO2)C(=O)
C3CCC(=O)N3)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)CC(C)(C)C)N(CC2=CC=CO2)C
(=O)[C@@H]3CCC(=O)N3)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 { 916, 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 "481.29405673"
}
},
count {
heavy-atom 35,
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
}
}
}