PC-Compounds ::= {
{
id {
id cid 56926173
},
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
},
element {
o,
o,
o,
o,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
11,
19,
26,
17,
21,
9,
14,
40,
11,
15,
20,
13,
17,
50,
21,
25,
59,
10,
11,
37,
12,
38,
39,
18,
41,
42,
16,
21,
43,
19,
44,
45,
17,
46,
47,
22,
48,
49,
51,
52,
53,
54,
55,
56,
57,
58,
23,
24,
29,
60,
30,
61,
28,
62,
63,
27,
33,
31,
34,
31,
64,
32,
65,
32,
66,
67,
68,
35,
69,
36,
70,
36,
71,
72
},
order {
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 11,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 21,
bottom 16,
below 43,
parity counterclockwise,
type tetrahedral
},
planar {
left 28,
ltop 25,
lbottom 64,
right 31,
rtop 67,
rbottom 27,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 79282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 107942, 10, -4 },
{ 112942, 10, -4 },
{ 112942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 122942, 10, -4 },
{ 122942, 10, -4 },
{ 80622, 10, -4 },
{ 127942, 10, -4 },
{ 54201, 10, -4 },
{ 72122, 10, -4 },
{ 54121, 10, -4 },
{ 63142, 10, -4 },
{ 40611, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 40611, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 89282, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 100063, 10, -4 },
{ 99547, 10, -4 },
{ 75252, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 104142, 10, -4 },
{ 109842, 10, -4 },
{ 109842, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 89282, 10, -4 },
{ 126042, 10, -4 },
{ 126042, 10, -4 },
{ 77522, 10, -4 },
{ 134142, 10, -4 },
{ 48868, 10, -4 },
{ 77527, 10, -4 },
{ 4874, 10, -3 },
{ 63166, 10, -4 }
},
y {
{ 37846, 10, -4 },
{ -7154, 10, -4 },
{ 27846, 10, -4 },
{ -2153, 10, -4 },
{ 12846, 10, -4 },
{ 22846, 10, -4 },
{ 12846, 10, -4 },
{ -7154, 10, -4 },
{ 22846, 10, -4 },
{ 27846, 10, -4 },
{ 27846, 10, -4 },
{ 22846, 10, -4 },
{ 7846, 10, -4 },
{ 7846, 10, -4 },
{ 27846, 10, -4 },
{ 12846, 10, -4 },
{ 22846, 10, -4 },
{ 27846, 10, -4 },
{ -2154, 10, -4 },
{ 12846, 10, -4 },
{ -2154, 10, -4 },
{ 12846, 10, -4 },
{ 21507, 10, -4 },
{ 4186, 10, -4 },
{ -17154, 10, -4 },
{ -17154, 10, -4 },
{ -22154, 10, -4 },
{ -22154, 10, -4 },
{ 21507, 10, -4 },
{ 4186, 10, -4 },
{ -17154, 10, -4 },
{ 12846, 10, -4 },
{ -22222, 10, -4 },
{ -32569, 10, -4 },
{ -32638, 10, -4 },
{ -37846, 10, -4 },
{ 19746, 10, -4 },
{ 32596, 10, -4 },
{ 32596, 10, -4 },
{ 9746, 10, -4 },
{ 18097, 10, -4 },
{ 18097, 10, -4 },
{ 14046, 10, -4 },
{ 677, 10, -3 },
{ 13672, 10, -4 },
{ 32596, 10, -4 },
{ 32596, 10, -4 },
{ 18672, 10, -4 },
{ 6858, 10, -4 },
{ 9746, 10, -4 },
{ 33216, 10, -4 },
{ 30946, 10, -4 },
{ 22477, 10, -4 },
{ -1077, 10, -4 },
{ -798, 10, -3 },
{ 12846, 10, -4 },
{ 6646, 10, -4 },
{ 12846, 10, -4 },
{ -7154, 10, -4 },
{ 26876, 10, -4 },
{ -1183, 10, -4 },
{ -2298, 10, -3 },
{ -16077, 10, -4 },
{ -28354, 10, -4 },
{ 26876, 10, -4 },
{ -1183, 10, -4 },
{ -11784, 10, -4 },
{ 12846, 10, -4 },
{ -1906, 10, -3 },
{ -35606, 10, -4 },
{ -35717, 10, -4 },
{ -44046, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
22,
22,
23,
24,
26,
26,
27,
29,
30,
33,
34,
35
},
aid2 {
10,
16,
23,
24,
29,
30,
27,
33,
34,
32,
32,
35,
36,
36
}
}
}
}
}
},
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 { 737, 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 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 3
},
{
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 4
},
{
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 '00000371F07BB8000000000000000000000000000000000000003060
00000000000000014000001E00100000000C2CE19806320683C004008802215210008208002020
000888818E08880E663284B13B973820A4D61198A80798C8A08E00000000000800000000000000
100000000000000000'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 "(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-t
etrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione"
},
{
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 "(6S,12R,16E)-8-methyl-12-(phenylmethyl)-6-propyl-2-oxa-5,8
,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione"
},
{
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 "(6S,12R,16E)-12-benzyl-8-methyl-6-pro
pyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,
13-trione"
},
{
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 "(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-t
etrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione"
},
{
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 "(6S,12R,16E)-8-methyl-12-(phenylmethyl)-6-propyl-2-oxa-5,8
,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione"
},
{
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 "(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-t
etrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H36N4O4/c1-3-10-23-28(35)32(2)20-26(33)31-24(1
9-21-11-5-4-6-12-21)27(34)30-16-9-14-22-13-7-8-15-25(22)36-18-17-29-23/h4-9,11
-15,23-24,29H,3,10,16-20H2,1-2H3,(H,30,34)(H,31,33)/b14-9+/t23-,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 "RWYUFLWFQCYBIM-QFTSRTAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "492.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1C(=O)N(CC(=O)NC(C(=O)NCC=CC2=CC=CC=C2OCCN1)CC3=CC=CC=
C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC[C@H]1C(=O)N(CC(=O)N[C@@H](C(=O)NC/C=C/C2=CC=CC=C2OCCN1
)CC3=CC=CC=C3)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 { 998, 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 "492.27365564"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}