PC-Compounds ::= {
{
id {
id cid 6436464
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18
},
aid2 {
3,
32,
15,
41,
4,
5,
20,
6,
21,
22,
7,
23,
24,
8,
25,
26,
9,
27,
28,
29,
30,
31,
10,
33,
11,
34,
12,
35,
13,
36,
14,
18,
16,
37,
38,
17,
39,
19,
40,
19
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
double,
single,
single,
single,
triple
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 4,
bottom 5,
below 20,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 33,
right 10,
rtop 34,
rbottom 11,
parity opposite,
type planar
},
planar {
left 11,
ltop 10,
lbottom 35,
right 12,
rtop 36,
rbottom 13,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 39,
right 17,
rtop 40,
rbottom 19,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 167224, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 5135, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 40611, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 162549, 10, -4 },
{ 154579, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 172594, 10, -4 }
},
y {
{ -1905, 10, -3 },
{ 1095, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ 1095, 10, -3 },
{ 1595, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ -1215, 10, -3 },
{ 699, 10, -4 },
{ 699, 10, -4 },
{ 699, 10, -4 },
{ 699, 10, -4 },
{ -138, 10, -2 },
{ -138, 10, -2 },
{ -138, 10, -2 },
{ -138, 10, -2 },
{ 1319, 10, -4 },
{ -95, 10, -3 },
{ -9419, 10, -4 },
{ -2215, 10, -3 },
{ 215, 10, -3 },
{ -1525, 10, -3 },
{ 215, 10, -3 },
{ -1525, 10, -3 },
{ 207, 10, -2 },
{ 207, 10, -2 },
{ 475, 10, -3 },
{ 2215, 10, -3 },
{ 1405, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
3
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 429, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020000000200C010204200000000002000
000808000000080814020001000050000480000890030080000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,
6-diyne-1,14-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-
13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UPXPHJXYZGEBCW-JHTNEVNSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "258.161979940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H22O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "258.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(CCC=CC=CC#CC#CC=CCO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(CC/C=C/C=C/C#CC#C/C=C/CO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "258.161979940"
}
},
count {
heavy-atom 19,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}