PC-Compounds ::= {
{
id {
id cid 45101898
},
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
},
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,
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,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
31,
31,
32,
32,
32
},
aid2 {
2,
28,
31,
18,
19,
23,
29,
30,
13,
18,
39,
14,
23,
40,
19,
24,
56,
20,
29,
59,
27,
30,
60,
15,
19,
33,
16,
18,
34,
17,
35,
36,
21,
22,
37,
25,
26,
38,
23,
28,
41,
42,
43,
44,
45,
46,
47,
30,
32,
48,
49,
50,
51,
52,
53,
54,
29,
31,
55,
57,
58,
61,
62,
63,
64,
65
},
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
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 19,
bottom 15,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 16,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 23,
bottom 28,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 32,
bottom 30,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 29,
bottom 31,
below 55,
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
},
conformers {
{
x {
{ 77954, 10, -4 },
{ 74128, 10, -4 },
{ 45106, 10, -4 },
{ 2, 10, 0 },
{ 78716, 10, -4 },
{ 41823, 10, -4 },
{ 32506, 10, -4 },
{ 38478, 10, -4 },
{ 64889, 10, -4 },
{ 30544, 10, -4 },
{ 5565, 10, -3 },
{ 51823, 10, -4 },
{ 37172, 10, -4 },
{ 5565, 10, -3 },
{ 42172, 10, -4 },
{ 5223, 10, -3 },
{ 52172, 10, -4 },
{ 46411, 10, -4 },
{ 29239, 10, -4 },
{ 64889, 10, -4 },
{ 44569, 10, -4 },
{ 61627, 10, -4 },
{ 68716, 10, -4 },
{ 39783, 10, -4 },
{ 586, 10, -2 },
{ 60833, 10, -4 },
{ 5565, 10, -3 },
{ 74128, 10, -4 },
{ 51823, 10, -4 },
{ 41088, 10, -4 },
{ 64889, 10, -4 },
{ 48566, 10, -4 },
{ 43253, 10, -4 },
{ 60129, 10, -4 },
{ 43249, 10, -4 },
{ 36346, 10, -4 },
{ 51153, 10, -4 },
{ 50568, 10, -4 },
{ 33108, 10, -4 },
{ 67261, 10, -4 },
{ 72742, 10, -4 },
{ 40584, 10, -4 },
{ 39819, 10, -4 },
{ 48554, 10, -4 },
{ 59506, 10, -4 },
{ 67453, 10, -4 },
{ 63747, 10, -4 },
{ 38441, 10, -4 },
{ 53851, 10, -4 },
{ 62585, 10, -4 },
{ 6335, 10, -3 },
{ 63933, 10, -4 },
{ 66202, 10, -4 },
{ 57733, 10, -4 },
{ 58903, 10, -4 },
{ 25625, 10, -4 },
{ 74937, 10, -4 },
{ 80274, 10, -4 },
{ 50571, 10, -4 },
{ 54645, 10, -4 },
{ 68663, 10, -4 },
{ 61114, 10, -4 },
{ 43994, 10, -4 },
{ 52754, 10, -4 },
{ 53137, 10, -4 }
},
y {
{ 873, 10, -3 },
{ 17969, 10, -4 },
{ -32728, 10, -4 },
{ -4551, 10, -4 },
{ -13575, 10, -4 },
{ 873, 10, -3 },
{ 28064, 10, -4 },
{ -16726, 10, -4 },
{ -22814, 10, -4 },
{ 9191, 10, -4 },
{ -509, 10, -4 },
{ 27207, 10, -4 },
{ -6811, 10, -4 },
{ -18987, 10, -4 },
{ 1849, 10, -4 },
{ -959, 10, -3 },
{ 1849, 10, -4 },
{ -22814, 10, -4 },
{ -724, 10, -4 },
{ -4336, 10, -4 },
{ -16017, 10, -4 },
{ -1301, 10, -3 },
{ -13575, 10, -4 },
{ 13018, 10, -4 },
{ -5812, 10, -4 },
{ 6849, 10, -4 },
{ 17969, 10, -4 },
{ -509, 10, -4 },
{ 873, 10, -3 },
{ 22932, 10, -4 },
{ 21795, 10, -4 },
{ 3433, 10, -4 },
{ -8021, 10, -4 },
{ -14699, 10, -4 },
{ 7955, 10, -4 },
{ 3969, 10, -4 },
{ -3484, 10, -4 },
{ 7838, 10, -4 },
{ -19826, 10, -4 },
{ -28542, 10, -4 },
{ -7589, 10, -4 },
{ -11267, 10, -4 },
{ -20002, 10, -4 },
{ -20767, 10, -4 },
{ -18836, 10, -4 },
{ -1513, 10, -3 },
{ -7184, 10, -4 },
{ 6964, 10, -4 },
{ -9797, 10, -4 },
{ -10561, 10, -4 },
{ -1826, 10, -4 },
{ 148, 10, -3 },
{ 9949, 10, -4 },
{ 12218, 10, -4 },
{ 25822, 10, -4 },
{ 12965, 10, -4 },
{ -6656, 10, -4 },
{ -1318, 10, -4 },
{ -4065, 10, -4 },
{ 32728, 10, -4 },
{ 26714, 10, -4 },
{ 26714, 10, -4 },
{ -756, 10, -4 },
{ -1138, 10, -4 },
{ 7622, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
13,
14,
20,
24,
27
},
aid2 {
15,
16,
41,
32,
55
}
}
}
}
}
},
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 { 748, 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 3
},
{
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)-7-isobutyl-10-isopropyl-4-methyl-15,16-
dithia-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-methyl-7-(2-methylpropyl)-10-propan-2
-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent
one"
},
{
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-me
thyl-7-(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-methyl-7-(2-methylpropyl)-10-propan-2
-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent
one"
},
{
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-methyl-7-(2-methylpropyl)-10-propan-2
-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent
one"
},
{
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)-7-isobutyl-10-isopropyl-4-methyl-15,16-
dithia-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/C20H33N5O5S2/c1-9(2)6-12-17(27)21-11(5)16(26)23-1
3-7-31-32-8-14(24-18(13)28)19(29)25-15(10(3)4)20(30)22-12/h9-15H,6-8H2,1-5H3,(
H,21,27)(H,22,30)(H,23,26)(H,24,28)(H,25,29)/t11-,12+,13+,14+,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQCLCXDOXVZEOA-JARUQAPTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "487.19231152"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H33N5O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "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 "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 "487.19231152"
}
},
count {
heavy-atom 32,
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
}
}
}