PC-Compounds ::= {
{
id {
id cid 56840936
},
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 {
s,
s,
o,
o,
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,
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,
3,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
2,
27,
34,
20,
24,
17,
23,
24,
29,
30,
13,
23,
41,
17,
22,
52,
15,
30,
59,
29,
31,
63,
14,
17,
37,
18,
19,
38,
16,
24,
39,
25,
26,
40,
42,
43,
44,
45,
46,
47,
21,
28,
48,
23,
49,
50,
27,
29,
51,
53,
54,
55,
56,
57,
58,
60,
61,
32,
62,
31,
35,
33,
64,
34,
65,
66,
67,
68,
36,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 17,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 16,
bottom 24,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 21,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 29,
bottom 27,
below 51,
parity counterclockwise,
type tetrahedral
},
planar {
left 28,
ltop 20,
lbottom 62,
right 32,
rtop 64,
rbottom 33,
parity opposite,
type planar
},
planar {
left 31,
ltop 12,
lbottom 30,
right 35,
rtop 36,
rbottom 69,
parity same,
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 {
{ 7296, 10, -3 },
{ 80032, 10, -4 },
{ 42904, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 50478, 10, -4 },
{ 83112, 10, -4 },
{ 101089, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 8266, 10, -3 },
{ 89725, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 68952, 10, -4 },
{ 70019, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 643, 10, -2 },
{ 2866, 10, -3 },
{ 54446, 10, -4 },
{ 79163, 10, -4 },
{ 61941, 10, -4 },
{ 7296, 10, -3 },
{ 45981, 10, -4 },
{ 78672, 10, -4 },
{ 92016, 10, -4 },
{ 94594, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 7296, 10, -3 },
{ 104562, 10, -4 },
{ 108846, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 74238, 10, -4 },
{ 64349, 10, -4 },
{ 4269, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 30924, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 6541, 10, -3 },
{ 53832, 10, -4 },
{ 76654, 10, -4 },
{ 84833, 10, -4 },
{ 81672, 10, -4 },
{ 58286, 10, -4 },
{ 56934, 10, -4 },
{ 65597, 10, -4 },
{ 86272, 10, -4 },
{ 79066, 10, -4 },
{ 75081, 10, -4 },
{ 45981, 10, -4 },
{ 94857, 10, -4 },
{ 54641, 10, -4 },
{ 66028, 10, -4 },
{ 5877, 10, -3 },
{ 70729, 10, -4 },
{ 78158, 10, -4 },
{ 108085, 10, -4 },
{ 114448, 10, -4 },
{ 111502, 10, -4 },
{ 103244, 10, -4 }
},
y {
{ 15421, 10, -4 },
{ 835, 10, -3 },
{ -15735, 10, -4 },
{ 42832, 10, -4 },
{ 17832, 10, -4 },
{ -33973, 10, -4 },
{ 36427, 10, -4 },
{ -1467, 10, -3 },
{ 17832, 10, -4 },
{ 27832, 10, -4 },
{ -21766, 10, -4 },
{ 17819, 10, -4 },
{ 27832, 10, -4 },
{ 32832, 10, -4 },
{ -26994, 10, -4 },
{ -36937, 10, -4 },
{ 32832, 10, -4 },
{ 42832, 10, -4 },
{ 27832, 10, -4 },
{ -2168, 10, -4 },
{ 2832, 10, -4 },
{ 30421, 10, -4 },
{ 12832, 10, -4 },
{ -24794, 10, -4 },
{ -40984, 10, -4 },
{ -42832, 10, -4 },
{ 25421, 10, -4 },
{ 2832, 10, -4 },
{ 27467, 10, -4 },
{ -10464, 10, -4 },
{ 3979, 10, -4 },
{ -2168, 10, -4 },
{ 2832, 10, -4 },
{ 1278, 10, -4 },
{ 4787, 10, -4 },
{ 13822, 10, -4 },
{ 34032, 10, -4 },
{ 26632, 10, -4 },
{ -30233, 10, -4 },
{ -34428, 10, -4 },
{ 14732, 10, -4 },
{ 42832, 10, -4 },
{ 49032, 10, -4 },
{ 42832, 10, -4 },
{ 33202, 10, -4 },
{ 24732, 10, -4 },
{ 22463, 10, -4 },
{ -7765, 10, -4 },
{ 3909, 10, -4 },
{ -2994, 10, -4 },
{ 38848, 10, -4 },
{ 21685, 10, -4 },
{ -46654, 10, -4 },
{ -43494, 10, -4 },
{ -35315, 10, -4 },
{ -37824, 10, -4 },
{ -46488, 10, -4 },
{ -4784, 10, -3 },
{ -26805, 10, -4 },
{ 24344, 10, -4 },
{ 31247, 10, -4 },
{ 9032, 10, -4 },
{ 21298, 10, -4 },
{ -8368, 10, -4 },
{ 84, 10, -2 },
{ 7064, 10, -4 },
{ -4506, 10, -4 },
{ -2103, 10, -4 },
{ -315, 10, -4 },
{ 11166, 10, -4 },
{ 19424, 10, -4 },
{ 16479, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-down
},
aid1 {
13,
15,
20,
22
},
aid2 {
14,
16,
48,
51
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 905, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371F07BB8006000000000000000000000000000000000000000
00000000000000000000001E04100000000D3CE5C006820802C00400880025D258008000002002
0008088188004802441400A12017100006B6009821820000000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12
,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-ox
a-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-e
thylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7
.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-ox
a-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-ox
a-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12
,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-
15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,1
3-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6
-/t15-,17-,19-,20?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OHRURASPPZQGQM-WDCUYUQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.20762723"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H36N4O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(
C)C)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C\1/C(=O)NC(C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSS
CC/C=C2)C(=O)N1)C(C)C)C(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 193, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.20762723"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}