PC-Compounds ::= {
{
id {
id cid 21635794
},
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
},
element {
s,
s,
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,
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,
6,
7,
8,
8,
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,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
34,
34,
35,
35
},
aid2 {
2,
34,
35,
21,
22,
23,
30,
33,
13,
22,
46,
15,
21,
47,
16,
30,
48,
23,
24,
57,
25,
33,
70,
14,
21,
36,
18,
37,
38,
17,
23,
39,
19,
22,
40,
20,
41,
42,
26,
27,
43,
28,
29,
44,
31,
32,
45,
33,
34,
49,
30,
35,
50,
51,
52,
53,
54,
55,
56,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
71,
72,
73,
74
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 21,
bottom 14,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 17,
bottom 23,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 19,
bottom 22,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 11,
top 33,
bottom 34,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 30,
bottom 35,
below 50,
parity clockwise,
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
},
conformers {
{
x {
{ 84064, 10, -4 },
{ 87891, 10, -4 },
{ 30826, 10, -4 },
{ 55392, 10, -4 },
{ 43634, 10, -4 },
{ 88567, 10, -4 },
{ 541, 10, -2 },
{ 46153, 10, -4 },
{ 3822, 10, -3 },
{ 72564, 10, -4 },
{ 6176, 10, -3 },
{ 65586, 10, -4 },
{ 44848, 10, -4 },
{ 39848, 10, -4 },
{ 47459, 10, -4 },
{ 64631, 10, -4 },
{ 53194, 10, -4 },
{ 29848, 10, -4 },
{ 67638, 10, -4 },
{ 48968, 10, -4 },
{ 36915, 10, -4 },
{ 55392, 10, -4 },
{ 51286, 10, -4 },
{ 65586, 10, -4 },
{ 74825, 10, -4 },
{ 24848, 10, -4 },
{ 2, 10, 0 },
{ 59704, 10, -4 },
{ 73726, 10, -4 },
{ 78652, 10, -4 },
{ 54704, 10, -4 },
{ 40777, 10, -4 },
{ 6176, 10, -3 },
{ 74825, 10, -4 },
{ 84064, 10, -4 },
{ 50719, 10, -4 },
{ 45674, 10, -4 },
{ 38772, 10, -4 },
{ 45724, 10, -4 },
{ 70544, 10, -4 },
{ 58273, 10, -4 },
{ 57578, 10, -4 },
{ 30388, 10, -4 },
{ 73138, 10, -4 },
{ 44219, 10, -4 },
{ 41235, 10, -4 },
{ 33301, 10, -4 },
{ 73374, 10, -4 },
{ 68839, 10, -4 },
{ 82678, 10, -4 },
{ 30218, 10, -4 },
{ 21748, 10, -4 },
{ 19479, 10, -4 },
{ 18924, 10, -4 },
{ 13894, 10, -4 },
{ 21076, 10, -4 },
{ 64602, 10, -4 },
{ 63479, 10, -4 },
{ 54786, 10, -4 },
{ 5593, 10, -3 },
{ 78644, 10, -4 },
{ 775, 10, -2 },
{ 68807, 10, -4 },
{ 49625, 10, -4 },
{ 5826, 10, -3 },
{ 59783, 10, -4 },
{ 37221, 10, -4 },
{ 35698, 10, -4 },
{ 44333, 10, -4 },
{ 6203, 10, -3 },
{ 786, 10, -2 },
{ 71051, 10, -4 },
{ 84873, 10, -4 },
{ 90211, 10, -4 }
},
y {
{ 16234, 10, -4 },
{ 6995, 10, -4 },
{ -9087, 10, -4 },
{ -30982, 10, -4 },
{ 28265, 10, -4 },
{ -16615, 10, -4 },
{ 13424, 10, -4 },
{ -17156, 10, -4 },
{ 8761, 10, -4 },
{ -23243, 10, -4 },
{ 25472, 10, -4 },
{ -2244, 10, -4 },
{ -7241, 10, -4 },
{ 1419, 10, -4 },
{ 12588, 10, -4 },
{ -17156, 10, -4 },
{ 4396, 10, -4 },
{ 1419, 10, -4 },
{ -7618, 10, -4 },
{ -4667, 10, -4 },
{ -1153, 10, -4 },
{ -20982, 10, -4 },
{ 21827, 10, -4 },
{ 16234, 10, -4 },
{ -6071, 10, -4 },
{ 10079, 10, -4 },
{ -317, 10, -4 },
{ -1531, 10, -4 },
{ 315, 10, -4 },
{ -1531, 10, -3 },
{ -12858, 10, -4 },
{ -10402, 10, -4 },
{ 6995, 10, -4 },
{ 2006, 10, -3 },
{ -2244, 10, -4 },
{ -5248, 10, -4 },
{ 354, 10, -3 },
{ 7525, 10, -4 },
{ 6636, 10, -4 },
{ -15291, 10, -4 },
{ 84, 10, -3 },
{ 878, 10, -3 },
{ -4757, 10, -4 },
{ -10481, 10, -4 },
{ -681, 10, -4 },
{ -2093, 10, -3 },
{ 12535, 10, -4 },
{ -2939, 10, -3 },
{ 24087, 10, -4 },
{ -9324, 10, -4 },
{ 13179, 10, -4 },
{ 15449, 10, -4 },
{ 6979, 10, -4 },
{ 5789, 10, -4 },
{ -1394, 10, -4 },
{ -6423, 10, -4 },
{ 30982, 10, -4 },
{ 3388, 10, -4 },
{ 2244, 10, -4 },
{ -645, 10, -3 },
{ -3459, 10, -4 },
{ 5234, 10, -4 },
{ 409, 10, -3 },
{ -16414, 10, -4 },
{ -17937, 10, -4 },
{ -9302, 10, -4 },
{ -5323, 10, -4 },
{ -13958, 10, -4 },
{ -15481, 10, -4 },
{ -7323, 10, -4 },
{ 24979, 10, -4 },
{ 24979, 10, -4 },
{ -8391, 10, -4 },
{ -3053, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
13,
15,
16,
24,
25
},
aid2 {
14,
17,
19,
49,
50
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 807, 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 7
},
{
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 5
},
{
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 5
},
{
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 '00000371F07BB8006000000000000000000000000000000000000000
00000000160000000000001E04100000000D28C5C004820002C000000800011010000000000000
000000818800000040120080201400000016008000001800000C00000000000000000000000000
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 "(1S,4S,7R,10S,13S)-4,7-diisobutyl-10-isopropyl-15,16-dithi
a-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone"
},
{
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 "(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-
15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone"
},
{
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 "(1S,4S,7R,10S,13S)-4,7-
bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.
4.2]nonadecane-3,6,9,12,18-pentone"
},
{
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 "(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-
15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone"
},
{
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 "(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-
15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone"
},
{
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 "(1S,4S,7R,10S,13S)-4,7-diisobutyl-10-isopropyl-15,16-dithi
a-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-
17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-1
0H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZODYIWCRGWHQB-TZNCUMHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "529.23926171"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H39N5O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.7"
},
{
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)CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C
)NC2=O"
},
{
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]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H
](C(=O)N1)CC(C)C)C(C)C)NC2=O"
},
{
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 { 196, 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 "529.23926171"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}