PC-Compounds ::= {
{
id {
id cid 45266518
},
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
},
element {
o,
o,
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,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17
},
aid2 {
4,
8,
6,
10,
4,
5,
7,
11,
6,
8,
10,
12,
13,
9,
18,
9,
19,
20,
21,
22,
23,
24,
14,
25,
26,
27,
28,
15,
29,
30,
31,
32,
33,
16,
34,
16,
35,
36,
17,
37,
38,
39
},
order {
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 7,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 3,
bottom 6,
below 8,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 10,
bottom 12,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 4,
bottom 9,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 5,
bottom 14,
below 25,
parity clockwise,
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
},
conformers {
{
x {
{ 22602, 10, -4 },
{ 61407, 10, -4 },
{ 43662, 10, -4 },
{ 29673, 10, -4 },
{ 55873, 10, -4 },
{ 41074, 10, -4 },
{ 5344, 10, -3 },
{ 20014, 10, -4 },
{ 4478, 10, -3 },
{ 64163, 10, -4 },
{ 41074, 10, -4 },
{ 56439, 10, -4 },
{ 47582, 10, -4 },
{ 73594, 10, -4 },
{ 65766, 10, -4 },
{ 74401, 10, -4 },
{ 83406, 10, -4 },
{ 38874, 10, -4 },
{ 56488, 10, -4 },
{ 58869, 10, -4 },
{ 13837, 10, -4 },
{ 20554, 10, -4 },
{ 38963, 10, -4 },
{ 47412, 10, -4 },
{ 7121, 10, -3 },
{ 47062, 10, -4 },
{ 39468, 10, -4 },
{ 35085, 10, -4 },
{ 54669, 10, -4 },
{ 50282, 10, -4 },
{ 51049, 10, -4 },
{ 42442, 10, -4 },
{ 44115, 10, -4 },
{ 78694, 10, -4 },
{ 70061, 10, -4 },
{ 62096, 10, -4 },
{ 86102, 10, -4 },
{ 88989, 10, -4 },
{ 8071, 10, -3 }
},
y {
{ -6708, 10, -4 },
{ 6823, 10, -4 },
{ 275, 10, -4 },
{ 363, 10, -4 },
{ -8382, 10, -4 },
{ 9934, 10, -4 },
{ 18421, 10, -4 },
{ 2951, 10, -4 },
{ 23421, 10, -4 },
{ -279, 10, -3 },
{ -9384, 10, -4 },
{ -18782, 10, -4 },
{ -13974, 10, -4 },
{ -7211, 10, -4 },
{ -23421, 10, -4 },
{ -17596, 10, -4 },
{ -21945, 10, -4 },
{ 18145, 10, -4 },
{ 2382, 10, -3 },
{ 15426, 10, -4 },
{ 2411, 10, -4 },
{ 9128, 10, -4 },
{ 25566, 10, -4 },
{ 29034, 10, -4 },
{ 1964, 10, -4 },
{ -10989, 10, -4 },
{ -15373, 10, -4 },
{ -7779, 10, -4 },
{ -24724, 10, -4 },
{ -18055, 10, -4 },
{ -19114, 10, -4 },
{ -1744, 10, -3 },
{ -8833, 10, -4 },
{ -3685, 10, -4 },
{ -27892, 10, -4 },
{ -28418, 10, -4 },
{ -16362, 10, -4 },
{ -24641, 10, -4 },
{ -27528, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
10
},
aid2 {
11,
8,
13,
18,
25
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 415, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07030000000000000000000000012000001800000002440
00000480000000800000001A00000000000E54A080020200000004008002204200000000002000
000008000000080104020021000210000580000A2003C0E0FC0F80000000000000000000000000
00000080000C200000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]d
odec-5-ene-12,2'-oxirane]"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]d
odec-5-ene-12,2'-oxirane]"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxa
tricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]d
odec-5-ene-12,2'-oxirane]"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]d
odec-5-ene-12,2'-oxirane]"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]d
odec-5-ene-12,2'-oxirane]"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3
)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13?,14-,15?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZAJKCZTKKKZNT-MHVQSMCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "234.161979940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H22O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "234.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C[C@@H]2C(CC1)([C@]3(CC[C@H](C34CO4)O2)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 218, 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 "234.161979940"
}
},
count {
heavy-atom 17,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}