PC-Compounds ::= {
{
id {
id cid 91572
},
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
},
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,
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,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23
},
aid2 {
6,
9,
8,
12,
14,
15,
24,
42,
6,
7,
8,
25,
10,
26,
9,
13,
27,
28,
11,
12,
17,
14,
18,
20,
16,
29,
16,
19,
21,
22,
30,
23,
31,
19,
32,
33,
24,
34,
35,
36,
37,
38,
39,
40,
24,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 10,
bottom 5,
below 26,
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
},
conformers {
{
x {
{ 46929, 10, -4 },
{ 33631, 10, -4 },
{ 2721, 10, -3 },
{ 65283, 10, -4 },
{ 33839, 10, -4 },
{ 43839, 10, -4 },
{ 30749, 10, -4 },
{ 28492, 10, -4 },
{ 38839, 10, -4 },
{ 49185, 10, -4 },
{ 3791, 10, -3 },
{ 44047, 10, -4 },
{ 21169, 10, -4 },
{ 28427, 10, -4 },
{ 35988, 10, -4 },
{ 2, 10, 0 },
{ 60032, 10, -4 },
{ 46833, 10, -4 },
{ 45865, 10, -4 },
{ 49399, 10, -4 },
{ 4009, 10, -3 },
{ 30141, 10, -4 },
{ 65602, 10, -4 },
{ 60249, 10, -4 },
{ 25392, 10, -4 },
{ 52285, 10, -4 },
{ 23702, 10, -4 },
{ 23794, 10, -4 },
{ 16195, 10, -4 },
{ 14326, 10, -4 },
{ 63028, 10, -4 },
{ 52447, 10, -4 },
{ 50923, 10, -4 },
{ 46279, 10, -4 },
{ 34436, 10, -4 },
{ 42634, 10, -4 },
{ 45744, 10, -4 },
{ 25111, 10, -4 },
{ 26516, 10, -4 },
{ 35171, 10, -4 },
{ 71801, 10, -4 },
{ 71482, 10, -4 }
},
y {
{ 626, 10, -4 },
{ 28136, 10, -4 },
{ -30718, 10, -4 },
{ 46215, 10, -4 },
{ 10136, 10, -4 },
{ 10136, 10, -4 },
{ 626, 10, -4 },
{ 19076, 10, -4 },
{ -5252, 10, -4 },
{ 19076, 10, -4 },
{ -15627, 10, -4 },
{ 28136, 10, -4 },
{ -3464, 10, -4 },
{ -19937, 10, -4 },
{ -37096, 10, -4 },
{ -13814, 10, -4 },
{ 18825, 10, -4 },
{ -218, 10, -2 },
{ -32606, 10, -4 },
{ 37574, 10, -4 },
{ -46215, 10, -4 },
{ -45208, 10, -4 },
{ 28136, 10, -4 },
{ 37574, 10, -4 },
{ 9183, 10, -4 },
{ 9183, 10, -4 },
{ 23012, 10, -4 },
{ 1503, 10, -3 },
{ 238, 10, -4 },
{ -16314, 10, -4 },
{ 13397, 10, -4 },
{ -19169, 10, -4 },
{ -36192, 10, -4 },
{ 42932, 10, -4 },
{ -48759, 10, -4 },
{ -5187, 10, -3 },
{ -43672, 10, -4 },
{ -41584, 10, -4 },
{ -50238, 10, -4 },
{ -48833, 10, -4 },
{ 28065, 10, -4 },
{ 46191, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
7,
9,
10,
10,
11,
12,
13,
14,
17,
20,
23
},
aid2 {
25,
26,
9,
13,
11,
12,
17,
14,
20,
16,
16,
23,
24,
24
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000001200000003460
81000000000048914000001A00000800000D54A098023206800006008002204200000208002020
000888000608880C272286311A827820A5C01508B807C0E0FC0EA0000208000800004000041000
100000000000000000'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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02
,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02
,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentac
yclo[11.8.0.02,11.05,10.014,19]henicosa-1(13)
,5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02
,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02
,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
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 "(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02
,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-
17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LWTDZKXXJRRKDG-KXBFYZLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "322.12050905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)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 { 479, 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 "322.12050905"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}