PC-Compounds ::= {
{
id {
id cid 6917713
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
5,
9,
17,
56,
21,
57,
26,
6,
9,
12,
7,
16,
19,
8,
14,
27,
10,
13,
28,
21,
22,
11,
18,
29,
15,
17,
24,
13,
30,
31,
32,
33,
15,
34,
35,
36,
37,
23,
38,
39,
20,
25,
20,
40,
41,
42,
43,
44,
45,
46,
23,
47,
48,
49,
26,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
triple,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 5,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 17,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 11,
below 25,
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
},
conformers {
{
x {
{ 64305, 10, -4 },
{ 47686, 10, -4 },
{ 46418, 10, -4 },
{ 2, 10, 0 },
{ 552, 10, -2 },
{ 46539, 10, -4 },
{ 46539, 10, -4 },
{ 552, 10, -2 },
{ 5536, 10, -3 },
{ 5536, 10, -3 },
{ 4638, 10, -3 },
{ 6386, 10, -3 },
{ 6386, 10, -3 },
{ 37439, 10, -4 },
{ 37359, 10, -4 },
{ 37439, 10, -4 },
{ 48637, 10, -4 },
{ 6309, 10, -3 },
{ 37879, 10, -4 },
{ 58944, 10, -4 },
{ 4638, 10, -3 },
{ 55514, 10, -4 },
{ 37359, 10, -4 },
{ 37758, 10, -4 },
{ 38875, 10, -4 },
{ 2868, 10, -3 },
{ 539, 10, -2 },
{ 62593, 10, -4 },
{ 63089, 10, -4 },
{ 6598, 10, -3 },
{ 69966, 10, -4 },
{ 69966, 10, -4 },
{ 6598, 10, -3 },
{ 31323, 10, -4 },
{ 35394, 10, -4 },
{ 35223, 10, -4 },
{ 31259, 10, -4 },
{ 35394, 10, -4 },
{ 31323, 10, -4 },
{ 66706, 10, -4 },
{ 68479, 10, -4 },
{ 40979, 10, -4 },
{ 3251, 10, -3 },
{ 34779, 10, -4 },
{ 64854, 10, -4 },
{ 57703, 10, -4 },
{ 49315, 10, -4 },
{ 5561, 10, -3 },
{ 61714, 10, -4 },
{ 409, 10, -2 },
{ 32413, 10, -4 },
{ 34617, 10, -4 },
{ 40222, 10, -4 },
{ 32823, 10, -4 },
{ 37529, 10, -4 },
{ 52736, 10, -4 },
{ 41061, 10, -4 }
},
y {
{ -20337, 10, -4 },
{ 40485, 10, -4 },
{ -40961, 10, -4 },
{ -35686, 10, -4 },
{ -15268, 10, -4 },
{ -10268, 10, -4 },
{ -268, 10, -4 },
{ 4732, 10, -4 },
{ -25683, 10, -4 },
{ 15147, 10, -4 },
{ 20424, 10, -4 },
{ -10268, 10, -4 },
{ -268, 10, -4 },
{ 48, 10, -2 },
{ 15216, 10, -4 },
{ -15337, 10, -4 },
{ 3053, 10, -3 },
{ 22036, 10, -4 },
{ -5268, 10, -4 },
{ 31524, 10, -4 },
{ -30961, 10, -4 },
{ -35682, 10, -4 },
{ -25753, 10, -4 },
{ 25491, 10, -4 },
{ 32701, 10, -4 },
{ -30719, 10, -4 },
{ -4518, 10, -4 },
{ 8925, 10, -4 },
{ 1161, 10, -3 },
{ -16094, 10, -4 },
{ -9192, 10, -4 },
{ -1345, 10, -4 },
{ 5558, 10, -4 },
{ 5814, 10, -4 },
{ -1053, 10, -4 },
{ 21037, 10, -4 },
{ 14108, 10, -4 },
{ -9484, 10, -4 },
{ -1635, 10, -3 },
{ 17, 10, -1 },
{ 25102, 10, -4 },
{ 101, 10, -4 },
{ -2168, 10, -4 },
{ -10638, 10, -4 },
{ 33396, 10, -4 },
{ 37599, 10, -4 },
{ -35778, 10, -4 },
{ -41881, 10, -4 },
{ -35586, 10, -4 },
{ 30836, 10, -4 },
{ 28632, 10, -4 },
{ 20146, 10, -4 },
{ 38754, 10, -4 },
{ 34048, 10, -4 },
{ 26649, 10, -4 },
{ 44081, 10, -4 },
{ -44081, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
17
},
aid2 {
1,
19,
27,
28,
22,
29,
24,
2
}
}
}
}
}
},
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 { 782, 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 4
},
{
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 0
},
{
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 '00000371E07A30000000000000000000000012000001800000003060
80000400000060C00000001E00000800000F448180000200000006009006004000002000002020
0000080000000801840200200002500005C0000B200B80C0F00F8000000000000000C000060000
30000180000C000000'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 "(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tet
ramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile"
},
{
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 "(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tet
ramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile"
},
{
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 "(1S,2R,6R,8S,11S,12S
,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyc
lo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-car
bonitrile"
},
{
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 "(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tet
ramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile"
},
{
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 "(1S,2R,6R,8S,11S,12S,15S,16S)-2,6,15,16-tetramethyl-5,15-b
is(oxidanyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitri
le"
},
{
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 "(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tet
ramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-
10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,
15-,16-,18-,19+,20-,21+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CETKWEWBSMKADK-GSXVSZIWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "357.23039385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H31NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(
=C([C@]4(O5)C)O)C#N)C"
},
{
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 { 768, 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 "357.23039385"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}