PC-Compounds ::= {
{
id {
id cid 57340250
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
21,
21,
22,
22,
22,
22,
23,
24,
24,
24
},
aid2 {
4,
5,
11,
14,
11,
5,
6,
25,
8,
26,
7,
27,
28,
9,
29,
30,
10,
31,
11,
32,
33,
12,
34,
13,
35,
15,
36,
37,
38,
39,
16,
40,
17,
41,
18,
42,
43,
20,
44,
20,
21,
45,
46,
47,
23,
48,
23,
24,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 8,
below 26,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 5,
lbottom 31,
right 10,
rtop 34,
rbottom 12,
parity opposite,
type planar
},
planar {
left 12,
ltop 10,
lbottom 35,
right 13,
rtop 36,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 13,
lbottom 40,
right 16,
rtop 41,
rbottom 17,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 44,
right 20,
rtop 47,
rbottom 19,
parity opposite,
type planar
},
planar {
left 21,
ltop 19,
lbottom 48,
right 23,
rtop 51,
rbottom 22,
parity opposite,
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
},
conformers {
{
x {
{ 146244, 10, -4 },
{ 194545, 10, -4 },
{ 185885, 10, -4 },
{ 151244, 10, -4 },
{ 141244, 10, -4 },
{ 159904, 10, -4 },
{ 168564, 10, -4 },
{ 132583, 10, -4 },
{ 177224, 10, -4 },
{ 123923, 10, -4 },
{ 185885, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 203205, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 155628, 10, -4 },
{ 136859, 10, -4 },
{ 163889, 10, -4 },
{ 155919, 10, -4 },
{ 164579, 10, -4 },
{ 172549, 10, -4 },
{ 132583, 10, -4 },
{ 18121, 10, -3 },
{ 173239, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 200105, 10, -4 },
{ 208574, 10, -4 },
{ 206305, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 71962, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -926, 10, -3 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -4984, 10, -4 },
{ -4984, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -68, 10, -2 },
{ 106, 10, -2 },
{ -68, 10, -2 },
{ -5969, 10, -4 },
{ -37, 10, -2 },
{ 4769, 10, -4 },
{ 106, 10, -2 },
{ -68, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -68, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -68, 10, -2 },
{ 4769, 10, -4 },
{ -37, 10, -2 },
{ -5969, 10, -4 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
4,
5
},
aid2 {
6,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 483, 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 3
},
{
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 0
},
{
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 13
},
{
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 '00000371E07830000000000000000000000012000000000000000000
00000000000000000000001A00000000000814A08002020800000400880020D208000000002000
0008080100000808041200210002100004C00008A00388EC2CC000000000000000000000000000
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
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate"
},
{
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 "4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]-2-
oxiranyl]butanoic 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
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,
11-pentaenyl]oxiran-2-yl]butanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxi
ran-2-yl]butyric 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/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20
(24-19)17-15-18-21(22)23-2/h4-5,7-8,10-14,16,19-20H,3,6,9,15,17-18H2,1-2H3/b5-
4+,8-7+,11-10+,13-12+,16-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HCMWNPDRQULADN-NKKDUHDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CCC=CC=CC=CC1C(O1)CCCC(=O)OC"
},
{
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/C=C/C/C=C/C=C/C=C/C1C(O1)CCCC(=O)OC"
},
{
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 { 388, 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 "330.21949481"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}