PC-Compounds ::= {
{
id {
id cid 44201535
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
element {
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
18,
18,
18,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
12,
21,
24,
26,
16,
17,
21,
26,
28,
89,
17,
22,
23,
15,
16,
54,
11,
13,
16,
45,
17,
46,
47,
15,
19,
48,
25,
49,
50,
18,
20,
21,
51,
52,
53,
26,
55,
56,
29,
30,
34,
57,
58,
27,
59,
60,
28,
61,
62,
31,
32,
33,
39,
63,
37,
38,
64,
65,
35,
66,
36,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
43,
77,
40,
78,
40,
79,
41,
80,
42,
81,
82,
83,
84,
44,
85,
44,
86,
87,
88,
90
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 16,
bottom 13,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 19,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 18,
top 21,
bottom 20,
below 51,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 149904, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 158564, 10, -4 },
{ 144904, 10, -4 },
{ 154904, 10, -4 },
{ 149904, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 120632, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 137953, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 97942, 10, -4 },
{ 130463, 10, -4 },
{ 126477, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 66592, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 101233, 10, -4 },
{ 129292, 10, -4 },
{ 161664, 10, -4 },
{ 163933, 10, -4 },
{ 155464, 10, -4 },
{ 150273, 10, -4 },
{ 141804, 10, -4 },
{ 139534, 10, -4 },
{ 149534, 10, -4 },
{ 158004, 10, -4 },
{ 160273, 10, -4 },
{ 149904, 10, -4 },
{ 101233, 10, -4 },
{ 129292, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 115263, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 163933, 10, -4 },
{ 68671, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -933, 10, -3 },
{ 3067, 10, -3 },
{ 67, 10, -3 },
{ -2433, 10, -3 },
{ 567, 10, -3 },
{ 1567, 10, -3 },
{ 1567, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ 567, 10, -3 },
{ -933, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ 1567, 10, -3 },
{ -2433, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ -1433, 10, -3 },
{ 67, 10, -3 },
{ 3567, 10, -3 },
{ -2933, 10, -3 },
{ 2067, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ -2933, 10, -3 },
{ -2933, 10, -3 },
{ 4067, 10, -3 },
{ 4433, 10, -3 },
{ 2701, 10, -3 },
{ 567, 10, -3 },
{ -3933, 10, -3 },
{ -3933, 10, -3 },
{ -1433, 10, -3 },
{ 67, 10, -3 },
{ -3933, 10, -3 },
{ -4433, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ -813, 10, -3 },
{ -4581, 10, -4 },
{ -4581, 10, -4 },
{ -1743, 10, -3 },
{ -30156, 10, -4 },
{ -23253, 10, -4 },
{ 877, 10, -3 },
{ -4581, 10, -4 },
{ -4581, 10, -4 },
{ -2053, 10, -3 },
{ 21496, 10, -4 },
{ 14593, 10, -4 },
{ -408, 10, -3 },
{ -408, 10, -3 },
{ -1908, 10, -3 },
{ -1908, 10, -3 },
{ 6496, 10, -4 },
{ -407, 10, -4 },
{ -2623, 10, -3 },
{ -156, 10, -4 },
{ 6746, 10, -4 },
{ -2623, 10, -3 },
{ -2623, 10, -3 },
{ 353, 10, -2 },
{ 4377, 10, -3 },
{ 46039, 10, -4 },
{ 4743, 10, -3 },
{ 497, 10, -2 },
{ 4123, 10, -3 },
{ 2391, 10, -3 },
{ 2164, 10, -3 },
{ 3011, 10, -3 },
{ 1187, 10, -3 },
{ -4243, 10, -3 },
{ -4243, 10, -3 },
{ -2053, 10, -3 },
{ 377, 10, -3 },
{ -4243, 10, -3 },
{ -4243, 10, -3 },
{ -5053, 10, -3 },
{ -1243, 10, -3 },
{ 1187, 10, -3 },
{ -553, 10, -3 },
{ 377, 10, -3 },
{ 1877, 10, -3 },
{ 377, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
14,
19,
19,
27,
27,
29,
30,
35,
36,
37,
38,
41,
42
},
aid2 {
11,
1,
18,
29,
30,
37,
38,
35,
36,
40,
40,
41,
42,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 932, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 21
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07F38000000000000000000000000000000000000003060
00000000000000014000001E00100800000D54E19806320883C00600880221D218008200002000
00088881080C880A363280B11987300864D60198A807DFC0A00E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo
-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] O4-tert-butyl
(2S)-2-allylbutanedioate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-prop-2-enylbutanedioic acid O4-tert-butyl ester
O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxo
pent-4-enyl]amino]-1-phenylethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-O-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hyd
roxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl]
4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-O-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-ox
oethyl]pent-4-enoyl]amino]-1-phenylethyl] 4-O-tert-butyl
(2S)-2-prop-2-enylbutanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O4-tert-butyl
O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-e
thyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-prop-2-enylbutanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-allylsuccinic acid
O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoy
l]amino]-1-phenyl-ethyl] ester O4-tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H46N2O7/c1-6-14-28(22-31(39)37(20-21-38)25-26-
16-10-8-11-17-26)33(41)36-24-30(27-18-12-9-13-19-27)43-34(42)29(15-7-2)23-32(4
0)44-35(3,4)5/h6-13,16-19,28-30,38H,1-2,14-15,20-25H2,3-5H3,(H,36,41)/t28-,29-
,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WJQATXBGLUEQFK-DTXPUJKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "606.33050181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H46N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)OC(=O)CC(CC=C)C(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)CC
1=CC=CC=C1)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)
CC(=O)N(CCO)CC1=CC=CC=C1)C2=CC=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 122, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.33050181"
}
},
count {
heavy-atom 44,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}