PC-Compounds ::= {
{
id {
id cid 23983656
},
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,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
34,
34,
35,
35
},
aid2 {
2,
34,
35,
18,
22,
24,
31,
33,
15,
18,
43,
13,
22,
44,
17,
31,
55,
24,
26,
57,
27,
33,
72,
14,
18,
36,
19,
23,
37,
16,
24,
38,
21,
25,
39,
20,
22,
40,
28,
41,
42,
29,
30,
45,
32,
46,
47,
48,
49,
50,
51,
52,
53,
33,
34,
54,
31,
35,
56,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
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 9,
top 18,
bottom 14,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 19,
bottom 23,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 16,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 21,
bottom 25,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 20,
bottom 22,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 11,
top 33,
bottom 34,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 31,
bottom 35,
below 56,
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 {
{ 93462, 10, -4 },
{ 89635, 10, -4 },
{ 53309, 10, -4 },
{ 3935, 10, -3 },
{ 67266, 10, -4 },
{ 71157, 10, -4 },
{ 66931, 10, -4 },
{ 55831, 10, -4 },
{ 38263, 10, -4 },
{ 58092, 10, -4 },
{ 84223, 10, -4 },
{ 6733, 10, -3 },
{ 4209, 10, -3 },
{ 36002, 10, -4 },
{ 6507, 10, -3 },
{ 66375, 10, -4 },
{ 54265, 10, -4 },
{ 52004, 10, -4 },
{ 26088, 10, -4 },
{ 61638, 10, -4 },
{ 58442, 10, -4 },
{ 44351, 10, -4 },
{ 39829, 10, -4 },
{ 73003, 10, -4 },
{ 75614, 10, -4 },
{ 80396, 10, -4 },
{ 71157, 10, -4 },
{ 2, 10, 0 },
{ 59473, 10, -4 },
{ 71628, 10, -4 },
{ 6733, 10, -3 },
{ 59747, 10, -4 },
{ 71157, 10, -4 },
{ 89635, 10, -4 },
{ 80396, 10, -4 },
{ 35943, 10, -4 },
{ 42149, 10, -4 },
{ 60151, 10, -4 },
{ 67184, 10, -4 },
{ 60318, 10, -4 },
{ 27952, 10, -4 },
{ 20588, 10, -4 },
{ 51447, 10, -4 },
{ 32116, 10, -4 },
{ 6401, 10, -3 },
{ 55579, 10, -4 },
{ 52528, 10, -4 },
{ 34101, 10, -4 },
{ 42202, 10, -4 },
{ 45557, 10, -4 },
{ 73241, 10, -4 },
{ 81342, 10, -4 },
{ 77986, 10, -4 },
{ 88249, 10, -4 },
{ 53708, 10, -4 },
{ 7441, 10, -3 },
{ 89356, 10, -4 },
{ 15081, 10, -4 },
{ 16226, 10, -4 },
{ 24919, 10, -4 },
{ 5342, 10, -3 },
{ 58131, 10, -4 },
{ 65526, 10, -4 },
{ 71358, 10, -4 },
{ 77822, 10, -4 },
{ 71899, 10, -4 },
{ 536, 10, -2 },
{ 60556, 10, -4 },
{ 65894, 10, -4 },
{ 90444, 10, -4 },
{ 95782, 10, -4 },
{ 64231, 10, -4 },
{ 8417, 10, -3 },
{ 76622, 10, -4 }
},
y {
{ 12818, 10, -4 },
{ 22057, 10, -4 },
{ 8362, 10, -4 },
{ 25585, 10, -4 },
{ -34, 10, -3 },
{ 40535, 10, -4 },
{ -5484, 10, -4 },
{ -10791, 10, -4 },
{ 8991, 10, -4 },
{ 27469, 10, -4 },
{ -9486, 10, -4 },
{ 12818, 10, -4 },
{ -247, 10, -4 },
{ -8181, 10, -4 },
{ -14618, 10, -4 },
{ -24533, 10, -4 },
{ 1823, 10, -3 },
{ -1553, 10, -4 },
{ -6876, 10, -4 },
{ 11474, 10, -4 },
{ -3062, 10, -3 },
{ 16925, 10, -4 },
{ -1742, 10, -3 },
{ -8531, 10, -4 },
{ -2836, 10, -3 },
{ -247, 10, -4 },
{ 22057, 10, -4 },
{ -14809, 10, -4 },
{ 1711, 10, -4 },
{ 11038, 10, -4 },
{ 31296, 10, -4 },
{ -40535, 10, -4 },
{ 358, 10, -3 },
{ 358, 10, -3 },
{ 25884, 10, -4 },
{ 562, 10, -4 },
{ -899, 10, -3 },
{ -18392, 10, -4 },
{ -3068, 10, -3 },
{ 19572, 10, -4 },
{ -963, 10, -4 },
{ -4013, 10, -4 },
{ -15175, 10, -4 },
{ 9801, 10, -4 },
{ 17202, 10, -4 },
{ -25121, 10, -4 },
{ -32485, 10, -4 },
{ -19792, 10, -4 },
{ -23148, 10, -4 },
{ -15047, 10, -4 },
{ -34088, 10, -4 },
{ -30732, 10, -4 },
{ -22631, 10, -4 },
{ -35, 10, -2 },
{ 31853, 10, -4 },
{ 2991, 10, -3 },
{ -12964, 10, -4 },
{ -11035, 10, -4 },
{ -19728, 10, -4 },
{ -18583, 10, -4 },
{ 3053, 10, -4 },
{ -4342, 10, -4 },
{ 369, 10, -4 },
{ 4844, 10, -4 },
{ 10768, 10, -4 },
{ 17232, 10, -4 },
{ -41344, 10, -4 },
{ -46682, 10, -4 },
{ -39725, 10, -4 },
{ -2567, 10, -4 },
{ 277, 10, -3 },
{ 18188, 10, -4 },
{ 30803, 10, -4 },
{ 30803, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
26,
27
},
aid2 {
14,
23,
16,
25,
20,
54,
56
}
}
}
}
}
},
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 { 811, 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
000000818800000040120080201400000016008000001800000A00000000000000000000000000
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)-10-isopropyl-4,7-disec-butyl-15,16-dith
ia-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-di(butan-2-yl)-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-
di(butan-2-yl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]n
onadecane-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-di(butan-2-yl)-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-di(butan-2-yl)-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)-10-isopropyl-4,7-disec-butyl-15,16-dith
ia-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/c1-7-12(5)17-22(32)25-14-9-34-35-10-
15(24-19(14)29)20(30)26-16(11(3)4)21(31)27-18(13(6)8-2)23(33)28-17/h11-18H,7-1
0H2,1-6H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t12?,13?,14-,15-,16+,1
7+,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PIXYPRXKMCTYQV-UPELKQERSA-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 "CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)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 "CCC(C)[C@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H
](C(=O)N1)C(C)CC)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 7,
atom-chiral-def 5,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}