PC-Compounds ::= {
{
id {
id cid 21601936
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
5,
6,
7,
33,
23,
25,
23,
6,
7,
26,
8,
27,
9,
28,
10,
29,
30,
11,
31,
12,
32,
13,
34,
14,
35,
15,
36,
37,
16,
38,
39,
17,
40,
41,
21,
42,
23,
43,
44,
19,
20,
45,
46,
21,
47,
48,
22,
49,
50,
51,
24,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 9,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 31,
right 11,
rtop 13,
rbottom 34,
parity same,
type planar
},
planar {
left 10,
ltop 8,
lbottom 32,
right 12,
rtop 14,
rbottom 35,
parity same,
type planar
},
planar {
left 16,
ltop 14,
lbottom 42,
right 21,
rtop 19,
rbottom 51,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 76962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 63301, 10, -4 },
{ 90622, 10, -4 },
{ 54641, 10, -4 },
{ 99282, 10, -4 },
{ 45981, 10, -4 },
{ 107942, 10, -4 },
{ 45981, 10, -4 },
{ 107942, 10, -4 },
{ 3732, 10, -3 },
{ 116603, 10, -4 },
{ 3732, 10, -3 },
{ 107942, 10, -4 },
{ 107942, 10, -4 },
{ 99282, 10, -4 },
{ 116603, 10, -4 },
{ 99282, 10, -4 },
{ 2866, 10, -3 },
{ 90622, 10, -4 },
{ 2, 10, 0 },
{ 67578, 10, -4 },
{ 86346, 10, -4 },
{ 68671, 10, -4 },
{ 94607, 10, -4 },
{ 86636, 10, -4 },
{ 54641, 10, -4 },
{ 99282, 10, -4 },
{ 57932, 10, -4 },
{ 40611, 10, -4 },
{ 113312, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 105822, 10, -4 },
{ 101836, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 121972, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 114048, 10, -4 },
{ 110063, 10, -4 },
{ 101836, 10, -4 },
{ 105822, 10, -4 },
{ 93176, 10, -4 },
{ 97162, 10, -4 },
{ 121972, 10, -4 },
{ 105388, 10, -4 },
{ 101403, 10, -4 },
{ 93722, 10, -4 },
{ 85252, 10, -4 },
{ 87522, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -3683, 10, -3 },
{ -1317, 10, -3 },
{ 1683, 10, -3 },
{ 183, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ -817, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 2183, 10, -3 },
{ 183, 10, -3 },
{ 3183, 10, -3 },
{ 683, 10, -3 },
{ 3683, 10, -3 },
{ 2183, 10, -3 },
{ -32554, 10, -4 },
{ -32554, 10, -4 },
{ -2007, 10, -3 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -3437, 10, -3 },
{ -3437, 10, -3 },
{ -1007, 10, -3 },
{ -2627, 10, -3 },
{ -2627, 10, -3 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -7344, 10, -4 },
{ -14246, 10, -4 },
{ -7093, 10, -4 },
{ -13996, 10, -4 },
{ -1127, 10, -3 },
{ 754, 10, -4 },
{ 7656, 10, -4 },
{ 15754, 10, -4 },
{ 22656, 10, -4 },
{ 7907, 10, -4 },
{ 1004, 10, -4 },
{ 22907, 10, -4 },
{ 16004, 10, -4 },
{ 493, 10, -3 },
{ 30753, 10, -4 },
{ 37656, 10, -4 },
{ 422, 10, -2 },
{ 3993, 10, -3 },
{ 31461, 10, -4 },
{ 272, 10, -2 },
{ 2493, 10, -3 },
{ 16461, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
5,
6,
7
},
aid2 {
1,
8,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 439, 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 4
},
{
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 1
},
{
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 15
},
{
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 '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801141200010002500005C0000B10038800000000000000000000000000000000
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 "methyl
(Z,7S)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-e
noate"
},
{
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 "(Z,7S)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]-
2-oxiranyl]-5-heptenoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,7S)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,7S)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-e
noate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,7S)-7-oxidanyl-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-
enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,7S)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]o
xiran-2-yl]hept-5-enoic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-13-16-19-21(25-19)18
(22)15-12-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H
2,1-2H3/b8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QDYFQBQPKMUULS-RLETZYLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 46, 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 "350.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC1C(O1)C(C=CCCCC(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C/C=C\C[C@H]1[C@@H](O1)[C@H](/C=C\CCCC(=O)OC)O"
},
{
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 { 591, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.24570956"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}