PC-Compounds ::= {
{
id {
id cid 11756830
},
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,
75,
76
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
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,
30,
30,
30,
31,
31,
31,
34,
34,
35,
35
},
aid2 {
34,
75,
35,
76,
21,
22,
23,
32,
33,
13,
22,
46,
15,
21,
47,
16,
32,
48,
23,
28,
69,
31,
33,
70,
14,
21,
36,
18,
37,
38,
17,
23,
39,
19,
22,
40,
20,
41,
42,
24,
25,
43,
26,
27,
44,
29,
30,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
33,
34,
61,
62,
63,
64,
65,
66,
67,
32,
35,
68,
71,
72,
73,
74
},
order {
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,
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 28,
above 11,
top 33,
bottom 34,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 32,
bottom 35,
below 68,
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,
75,
76
},
conformers {
{
x {
{ 99172, 10, -4 },
{ 104499, 10, -4 },
{ 40198, 10, -4 },
{ 44382, 10, -4 },
{ 76764, 10, -4 },
{ 83534, 10, -4 },
{ 103547, 10, -4 },
{ 46814, 10, -4 },
{ 5555, 10, -3 },
{ 69685, 10, -4 },
{ 83821, 10, -4 },
{ 92557, 10, -4 },
{ 45768, 10, -4 },
{ 35823, 10, -4 },
{ 64685, 10, -4 },
{ 59904, 10, -4 },
{ 62606, 10, -4 },
{ 29945, 10, -4 },
{ 55836, 10, -4 },
{ 53096, 10, -4 },
{ 48858, 10, -4 },
{ 51814, 10, -4 },
{ 74685, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 61714, 10, -4 },
{ 45891, 10, -4 },
{ 90512, 10, -4 },
{ 51016, 10, -4 },
{ 45664, 10, -4 },
{ 87557, 10, -4 },
{ 79467, 10, -4 },
{ 93602, 10, -4 },
{ 99172, 10, -4 },
{ 94988, 10, -4 },
{ 41384, 10, -4 },
{ 37532, 10, -4 },
{ 3025, 10, -3 },
{ 59161, 10, -4 },
{ 62718, 10, -4 },
{ 68802, 10, -4 },
{ 63469, 10, -4 },
{ 36111, 10, -4 },
{ 52192, 10, -4 },
{ 57703, 10, -4 },
{ 40917, 10, -4 },
{ 51906, 10, -4 },
{ 69685, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 28349, 10, -4 },
{ 36534, 10, -4 },
{ 39677, 10, -4 },
{ 56698, 10, -4 },
{ 65358, 10, -4 },
{ 6673, 10, -3 },
{ 45243, 10, -4 },
{ 39725, 10, -4 },
{ 46539, 10, -4 },
{ 91482, 10, -4 },
{ 57081, 10, -4 },
{ 49727, 10, -4 },
{ 44952, 10, -4 },
{ 41516, 10, -4 },
{ 41057, 10, -4 },
{ 49813, 10, -4 },
{ 9368, 10, -3 },
{ 87465, 10, -4 },
{ 98453, 10, -4 },
{ 101293, 10, -4 },
{ 105278, 10, -4 },
{ 90103, 10, -4 },
{ 97899, 10, -4 },
{ 104542, 10, -4 },
{ 109106, 10, -4 }
},
y {
{ 23534, 10, -4 },
{ -23183, 10, -4 },
{ 13534, 10, -4 },
{ -26274, 10, -4 },
{ 29814, 10, -4 },
{ -34596, 10, -4 },
{ 69, 10, -4 },
{ -10922, 10, -4 },
{ 15965, 10, -4 },
{ -27539, 10, -4 },
{ 15965, 10, -4 },
{ -10922, 10, -4 },
{ -977, 10, -4 },
{ 69, 10, -4 },
{ 20033, 10, -4 },
{ -2546, 10, -3 },
{ 29814, 10, -4 },
{ -8022, 10, -4 },
{ -34596, 10, -4 },
{ 32904, 10, -4 },
{ 8534, 10, -4 },
{ -19582, 10, -4 },
{ 20033, 10, -4 },
{ -6976, 10, -4 },
{ -17157, 10, -4 },
{ -42686, 10, -4 },
{ -35641, 10, -4 },
{ 8534, 10, -4 },
{ 42686, 10, -4 },
{ 26213, 10, -4 },
{ -19582, 10, -4 },
{ -2546, 10, -3 },
{ -977, 10, -4 },
{ 13534, 10, -4 },
{ -26274, 10, -4 },
{ -5361, 10, -4 },
{ 6028, 10, -4 },
{ 2786, 10, -4 },
{ 22847, 10, -4 },
{ -30984, 10, -4 },
{ 3003, 10, -3 },
{ 35954, 10, -4 },
{ -867, 10, -3 },
{ -2958, 10, -3 },
{ 37053, 10, -4 },
{ -12838, 10, -4 },
{ 20981, 10, -4 },
{ -33739, 10, -4 },
{ -81, 10, -3 },
{ -6328, 10, -4 },
{ -13142, 10, -4 },
{ -19679, 10, -4 },
{ -22821, 10, -4 },
{ -14635, 10, -4 },
{ -4633, 10, -3 },
{ -47702, 10, -4 },
{ -39042, 10, -4 },
{ -29475, 10, -4 },
{ -36289, 10, -4 },
{ -41807, 10, -4 },
{ 14658, 10, -4 },
{ 43975, 10, -4 },
{ 4875, 10, -3 },
{ 41397, 10, -4 },
{ 3082, 10, -3 },
{ 22064, 10, -4 },
{ 21605, 10, -4 },
{ -18612, 10, -4 },
{ 20981, 10, -4 },
{ -12838, 10, -4 },
{ 7708, 10, -4 },
{ 1461, 10, -3 },
{ -30091, 10, -4 },
{ -31748, 10, -4 },
{ 26634, 10, -4 },
{ -27332, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
15,
16,
28,
31
},
aid2 {
14,
17,
19,
34,
35
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 777, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB8006000000000000000000000000000000000000000
00000000000000000000001E04100000000D28C5C004820002C000040800011010000000000000
000000818800000040120080201400000016008000001800000C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(su
lfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6S,9S,12R,15S)-3,6-bis(mercaptomethyl)-9,12-bis(2-meth
ylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pento
ne"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,9S,12S,15S)-3,6-
bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentaz
acyclopentadecane-2,5,8,11,14-pentone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-1
2,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pento
ne"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-1
2,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pento
ne"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(me
rcaptomethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H41N5O5S2/c1-11(2)7-14-20(30)26-16(9-34)21(31)
27-17(10-35)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18,34-35H,
7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JTNRCVHQMZJWQO-TZNCUMHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "531.25491177"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H41N5O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "531.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C
)C)CS)CS"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C
@@H](C(=O)N1)CC(C)C)C(C)C)CS)CS"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 148, 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 "531.25491177"
}
},
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
}
}
}