PC-Compounds ::= {
{
id {
id cid 45280966
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
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,
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c,
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c,
c,
c,
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c,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
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20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
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42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
48,
49,
49,
50
},
aid2 {
25,
28,
34,
39,
10,
12,
14,
11,
18,
25,
17,
21,
28,
16,
26,
34,
33,
39,
97,
13,
16,
51,
12,
19,
52,
53,
54,
15,
55,
56,
15,
57,
58,
59,
60,
61,
62,
18,
27,
63,
64,
65,
22,
66,
67,
21,
23,
24,
68,
69,
70,
36,
37,
71,
29,
72,
73,
30,
74,
75,
28,
33,
35,
76,
38,
77,
78,
31,
79,
80,
32,
81,
82,
32,
83,
84,
85,
86,
87,
88,
39,
40,
89,
90,
91,
92,
93,
94,
95,
96,
41,
42,
43,
44,
45,
98,
46,
99,
48,
100,
49,
101,
47,
102,
47,
103,
104,
50,
105,
50,
106,
107
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 16,
bottom 13,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 19,
bottom 12,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 27,
bottom 18,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 35,
bottom 33,
below 76,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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10,
11,
12,
13,
14,
15,
16,
17,
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20,
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23,
24,
25,
26,
27,
28,
29,
30,
31,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
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{ 6618, 10, -4 },
{ -7412, 10, -4 },
{ -39615, 10, -4 },
{ -5839, 10, -3 },
{ -55022, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
17,
26,
38,
38,
40,
40,
41,
42,
43,
44,
45,
46,
48,
49
},
aid2 {
16,
19,
27,
35,
41,
42,
43,
44,
45,
46,
48,
49,
47,
47,
50,
50
}
}
}
}
}
},
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 { 114, 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 5
},
{
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 13
},
{
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 '00000371F07FB8000000000000000000000000000001600000003C78
81000600000000014000001E00100000000D28C19804320083C000008802215210000200002000
000888808800880860228091319420002096008888071080C00E00000000000000000000000000
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 "(5S)-5-benzyl-1-[(1S)-1-[[(2R)-2-[[(6S)-6-benzyl-2,3-dioxo
-piperazin-1-yl]methyl]pyrrolidin-1-yl]methyl]-3-methyl-butyl]-4-(cycloheptylm
ethyl)piperazine-2,3-dione"
},
{
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 "(5S)-4-(cycloheptylmethyl)-1-[(2S)-1-[(2R)-2-[[(6S)-2,3-di
oxo-6-(phenylmethyl)-1-piperazinyl]methyl]-1-pyrrolidinyl]-4-methylpentan-2-yl
]-5-(phenylmethyl)piperazine-2,3-dione"
},
{
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 "(5S)-5-benzyl-1-[(2S)-1-[(2R)-2-[[(6<
I>S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpent
an-2-yl]-4-(cycloheptylmethyl)piperazine-2,3-dione"
},
{
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 "(5S)-5-benzyl-1-[(2S)-1-[(2R)-2-[[(6S)-6-benzyl-2,3-dioxop
iperazin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(cycloheptylmethy
l)piperazine-2,3-dione"
},
{
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 "(5S)-1-[(2S)-1-[(2R)-2-[[(6S)-2,3-bis(oxidanylidene)-6-(ph
enylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-methyl-pentan-2-yl]-4-(cyc
loheptylmethyl)-5-(phenylmethyl)piperazine-2,3-dione"
},
{
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 "(5S)-5-benzyl-1-[(1S)-1-[[(2R)-2-[[(6S)-6-benzyl-2,3-diket
o-piperazino]methyl]pyrrolidino]methyl]-3-methyl-butyl]-4-(cycloheptylmethyl)p
iperazine-2,3-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H57N5O4/c1-30(2)22-36(27-43-21-13-20-34(43)28-
45-35(25-42-38(47)39(45)48)23-31-14-9-5-10-15-31)46-29-37(24-32-16-11-6-12-17-
32)44(40(49)41(46)50)26-33-18-7-3-4-8-19-33/h5-6,9-12,14-17,30,33-37H,3-4,7-8,
13,18-29H2,1-2H3,(H,42,47)/t34-,35+,36+,37+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BZHLJASDENBEQM-HQPLKVBUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 77, 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 "683.44105532"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H57N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "683.9"
},
{
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(CN1CCCC1CN2C(CNC(=O)C2=O)CC3=CC=CC=C3)N4CC(N(C(=O)
C4=O)CC5CCCCCC5)CC6=CC=CC=C6"
},
{
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)C[C@@H](CN1CCC[C@@H]1CN2[C@H](CNC(=O)C2=O)CC3=CC=CC=C
3)N4C[C@@H](N(C(=O)C4=O)CC5CCCCCC5)CC6=CC=CC=C6"
},
{
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 { 933, 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 "683.44105532"
}
},
count {
heavy-atom 50,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}