PC-Compounds ::= {
{
id {
id cid 16062590
},
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,
21,
21,
21,
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,
20,
22,
23,
32,
33,
13,
20,
43,
15,
23,
47,
18,
32,
51,
22,
27,
59,
31,
33,
70,
14,
22,
36,
19,
24,
37,
16,
20,
38,
17,
39,
40,
25,
26,
41,
21,
23,
42,
28,
44,
45,
29,
30,
46,
48,
49,
50,
52,
53,
54,
55,
56,
57,
33,
34,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68,
32,
35,
69,
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 14,
bottom 22,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 24,
bottom 19,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 16,
bottom 20,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 21,
bottom 23,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 34,
bottom 33,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 35,
bottom 32,
below 69,
parity counterclockwise,
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 {
{ 26166, 10, -4 },
{ 49316, 10, -4 },
{ 79755, 10, -4 },
{ 40603, 10, -4 },
{ 99768, 10, -4 },
{ 72985, 10, -4 },
{ 36419, 10, -4 },
{ 65906, 10, -4 },
{ 88778, 10, -4 },
{ 80041, 10, -4 },
{ 43034, 10, -4 },
{ 51771, 10, -4 },
{ 56125, 10, -4 },
{ 52057, 10, -4 },
{ 83778, 10, -4 },
{ 91209, 10, -4 },
{ 10072, 10, -3 },
{ 86733, 10, -4 },
{ 57935, 10, -4 },
{ 75688, 10, -4 },
{ 95393, 10, -4 },
{ 48034, 10, -4 },
{ 89823, 10, -4 },
{ 42112, 10, -4 },
{ 108151, 10, -4 },
{ 102799, 10, -4 },
{ 41989, 10, -4 },
{ 53868, 10, -4 },
{ 95393, 10, -4 },
{ 104053, 10, -4 },
{ 60906, 10, -4 },
{ 70906, 10, -4 },
{ 45079, 10, -4 },
{ 32044, 10, -4 },
{ 58827, 10, -4 },
{ 59984, 10, -4 },
{ 48413, 10, -4 },
{ 89901, 10, -4 },
{ 86324, 10, -4 },
{ 9412, 10, -3 },
{ 106616, 10, -4 },
{ 87703, 10, -4 },
{ 65906, 10, -4 },
{ 63075, 10, -4 },
{ 62242, 10, -4 },
{ 100762, 10, -4 },
{ 94674, 10, -4 },
{ 41464, 10, -4 },
{ 35946, 10, -4 },
{ 4276, 10, -3 },
{ 83686, 10, -4 },
{ 104003, 10, -4 },
{ 112759, 10, -4 },
{ 1123, 10, -2 },
{ 108863, 10, -4 },
{ 104088, 10, -4 },
{ 96734, 10, -4 },
{ 37605, 10, -4 },
{ 37138, 10, -4 },
{ 48204, 10, -4 },
{ 51346, 10, -4 },
{ 59532, 10, -4 },
{ 101593, 10, -4 },
{ 95393, 10, -4 },
{ 89193, 10, -4 },
{ 100953, 10, -4 },
{ 109423, 10, -4 },
{ 107153, 10, -4 },
{ 55382, 10, -4 },
{ 48126, 10, -4 },
{ 33753, 10, -4 },
{ 26471, 10, -4 },
{ 65023, 10, -4 },
{ 5969, 10, -3 },
{ 2, 10, 0 },
{ 48027, 10, -4 }
},
y {
{ -1595, 10, -4 },
{ 3933, 10, -3 },
{ -28169, 10, -4 },
{ -19847, 10, -4 },
{ 6495, 10, -4 },
{ 3624, 10, -3 },
{ 1996, 10, -3 },
{ -21113, 10, -4 },
{ -4496, 10, -4 },
{ 22391, 10, -4 },
{ -4496, 10, -4 },
{ 22391, 10, -4 },
{ -19034, 10, -4 },
{ -28169, 10, -4 },
{ -13156, 10, -4 },
{ -19847, 10, -4 },
{ -16757, 10, -4 },
{ 1496, 10, -3 },
{ -3626, 10, -3 },
{ -19034, 10, -4 },
{ 1996, 10, -3 },
{ -13156, 10, -4 },
{ 5449, 10, -4 },
{ -29215, 10, -4 },
{ -23448, 10, -4 },
{ -6976, 10, -4 },
{ 5449, 10, -4 },
{ -45395, 10, -4 },
{ 2996, 10, -3 },
{ 1496, 10, -3 },
{ 26459, 10, -4 },
{ 26459, 10, -4 },
{ 1496, 10, -3 },
{ 6495, 10, -4 },
{ 3624, 10, -3 },
{ -26607, 10, -4 },
{ -23153, 10, -4 },
{ -12186, 10, -4 },
{ -23664, 10, -4 },
{ -25322, 10, -4 },
{ -14841, 10, -4 },
{ 21084, 10, -4 },
{ -27313, 10, -4 },
{ -39726, 10, -4 },
{ -318, 10, -2 },
{ 2306, 10, -3 },
{ -6412, 10, -4 },
{ -23049, 10, -4 },
{ -29863, 10, -4 },
{ -35381, 10, -4 },
{ 27407, 10, -4 },
{ -28056, 10, -4 },
{ -27597, 10, -4 },
{ -18841, 10, -4 },
{ -8265, 10, -4 },
{ -911, 10, -4 },
{ -5687, 10, -4 },
{ 1065, 10, -4 },
{ -6412, 10, -4 },
{ -42873, 10, -4 },
{ -51059, 10, -4 },
{ -47917, 10, -4 },
{ 2996, 10, -3 },
{ 3616, 10, -3 },
{ 2996, 10, -3 },
{ 9591, 10, -4 },
{ 1186, 10, -3 },
{ 20329, 10, -4 },
{ 29274, 10, -4 },
{ 27407, 10, -4 },
{ 12454, 10, -4 },
{ 9213, 10, -4 },
{ 36457, 10, -4 },
{ 4238, 10, -3 },
{ -947, 10, -4 },
{ 45395, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
13,
14,
15,
18,
27,
31
},
aid2 {
36,
24,
16,
21,
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 { 779, 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
000000818800000040120080201400000016008000001800000E00000000000000000000000000
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,6S,9R,12R,15S)-3-isobutyl-6-isopropyl-15-[(1S)-1-methy
lpropyl]-9,12-bis(sulfanylmethyl)-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,15R)-3-[(2S)-butan-2-yl]-12,15-bis(mercaptom
ethyl)-6-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,
5,8,11,14-pentone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6S,9S,12R,15R)-3-[(
2S)-butan-2-yl]-6-(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmeth
yl)-1,4,7,10,13-pentazacyclopentadecane-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,6S,9S,12R,15R)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-
9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,
5,8,11,14-pentone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6S,9S,12R,15R)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)-
9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,
5,8,11,14-pentone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6S,9R,12R,15S)-3-isobutyl-6-isopropyl-9,12-bis(mercapt
omethyl)-15-[(1S)-1-methylpropyl]-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/c1-7-13(6)18-23(33)26-15(9-34)20(30)
25-16(10-35)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18,34-35H,
7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14-,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 "ISADXJRTBSLWPX-QQCJEOGWSA-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 "CCC(C)C1C(=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@H](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 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}