PC-Compounds ::= {
{
id {
id cid 56962488
},
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,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52
},
aid2 {
13,
14,
16,
20,
27,
42,
43,
31,
41,
15,
20,
62,
21,
27,
73,
25,
31,
77,
30,
41,
87,
36,
39,
40,
14,
16,
17,
53,
54,
16,
18,
55,
56,
57,
58,
19,
59,
60,
22,
23,
61,
21,
24,
63,
64,
65,
66,
67,
68,
69,
29,
71,
72,
26,
27,
70,
28,
74,
75,
33,
34,
76,
37,
38,
31,
32,
78,
35,
79,
80,
81,
82,
83,
84,
85,
86,
44,
88,
89,
41,
90,
91,
45,
92,
46,
93,
42,
94,
95,
43,
96,
97,
98,
99,
100,
101,
48,
49,
47,
102,
47,
103,
104,
50,
105,
51,
106,
52,
107,
52,
108,
109
},
order {
single,
single,
double,
double,
double,
single,
single,
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,
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,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 16,
bottom 18,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 24,
bottom 20,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 26,
bottom 27,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 32,
bottom 31,
below 78,
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,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
{ 44641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
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{ 49641, 10, -4 },
{ 45981, 10, -4 },
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{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
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{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
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{ 97942, 10, -4 },
{ 97942, 10, -4 },
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{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 5439, 10, -3 },
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{ 5135, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 41306, 10, -4 },
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{ 54641, 10, -4 },
{ 231, 10, -2 },
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{ 169, 10, -2 },
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{ 95822, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 }
},
y {
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{ 3067, 10, -3 },
{ 2567, 10, -3 },
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{ 67, 10, -3 },
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{ 1067, 10, -3 },
{ 67, 10, -3 },
{ -1933, 10, -3 },
{ -4433, 10, -3 },
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{ 4067, 10, -3 },
{ 4567, 10, -3 },
{ 6067, 10, -3 },
{ 4567, 10, -3 },
{ 4067, 10, -3 },
{ 2567, 10, -3 },
{ 1567, 10, -3 },
{ 4567, 10, -3 },
{ 3067, 10, -3 },
{ 1067, 10, -3 },
{ 1067, 10, -3 },
{ 1567, 10, -3 },
{ 1567, 10, -3 },
{ 2567, 10, -3 },
{ 67, 10, -3 },
{ -1433, 10, -3 },
{ -433, 10, -3 },
{ -1933, 10, -3 },
{ 3067, 10, -3 },
{ 3067, 10, -3 },
{ -2933, 10, -3 },
{ -3433, 10, -3 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ -4933, 10, -3 },
{ -4933, 10, -3 },
{ -2933, 10, -3 },
{ -5933, 10, -3 },
{ -5933, 10, -3 },
{ -3433, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -1933, 10, -3 },
{ -2933, 10, -3 },
{ -4433, 10, -3 },
{ -3433, 10, -3 },
{ -4933, 10, -3 },
{ -4433, 10, -3 },
{ 68315, 10, -4 },
{ 68315, 10, -4 },
{ 3757, 10, -3 },
{ 553, 10, -2 },
{ 6377, 10, -3 },
{ 66039, 10, -4 },
{ 50419, 10, -4 },
{ 50419, 10, -4 },
{ 4687, 10, -3 },
{ 2757, 10, -3 },
{ 947, 10, -3 },
{ 51039, 10, -4 },
{ 4877, 10, -3 },
{ 403, 10, -2 },
{ 3067, 10, -3 },
{ 2447, 10, -3 },
{ 3067, 10, -3 },
{ 757, 10, -3 },
{ 16496, 10, -4 },
{ 9593, 10, -4 },
{ 447, 10, -3 },
{ 9844, 10, -4 },
{ 16746, 10, -4 },
{ 2257, 10, -3 },
{ -243, 10, -3 },
{ -1123, 10, -3 },
{ -13504, 10, -4 },
{ -20407, 10, -4 },
{ 253, 10, -2 },
{ 3377, 10, -3 },
{ 36039, 10, -4 },
{ 36039, 10, -4 },
{ 3377, 10, -3 },
{ 253, 10, -2 },
{ -1623, 10, -3 },
{ -35156, 10, -4 },
{ -28253, 10, -4 },
{ -35407, 10, -4 },
{ -28504, 10, -4 },
{ -123, 10, -3 },
{ -123, 10, -3 },
{ -43504, 10, -4 },
{ -50407, 10, -4 },
{ -50407, 10, -4 },
{ -43504, 10, -4 },
{ -58254, 10, -4 },
{ -65156, 10, -4 },
{ -65156, 10, -4 },
{ -58254, 10, -4 },
{ -1743, 10, -3 },
{ -1743, 10, -3 },
{ -2553, 10, -3 },
{ -2313, 10, -3 },
{ -4743, 10, -3 },
{ -3123, 10, -3 },
{ -5553, 10, -3 },
{ -4743, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wavy,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
21,
25,
29,
29,
30,
37,
38,
44,
44,
45,
46,
48,
49,
50,
51
},
aid2 {
17,
18,
9,
26,
37,
38,
11,
45,
46,
48,
49,
47,
47,
50,
51,
52,
52
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 118, 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 8
},
{
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 4
},
{
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 20
},
{
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 '00000371F07FB8000000000000000000000012000000000000003C60
80000000000000014000001E00100000000D6CE19806320083C004008802A15210020200002000
00088881C800880A603680913597200026B600988807B8C8F08E00000000000000000000000000
000000000000000000'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)-1-benzyl-2-[[3-methyl-1-(2-methyloxirane-2-carbony
l)butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-
phenyl-butanoyl]amino]pentanamide"
},
{
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 "4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyl-2-oxiranyl)-1-ox
opentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-morpholinyl)-
1-oxoethyl]amino]-1-oxo-4-phenylbutyl]amino]pentanamide"
},
{
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 "4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxi
ran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2
-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide"
},
{
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 "4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-ox
opentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylac
etyl)amino]-4-phenylbutanoyl]amino]pentanamide"
},
{
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 "4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-ox
idanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[[(2S)-
2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide"
},
{
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)-1-benzyl-2-keto-2-[[3-methyl-1-(2-methyloxirane-2-
carbonyl)butyl]amino]ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-
phenyl-butanoyl]amino]valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-3
9(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8
-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(
H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32?,33?,34-,40?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BLMPQMFVWMYDKT-GNUJEDPJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "719.42579917"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H57N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "719.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)
NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)C1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C(CC(
C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4"
},
{
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 { 159, 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 "719.42579917"
}
},
count {
heavy-atom 52,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}