PC-Compounds ::= {
{
id {
id cid 162807
},
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
},
element {
o,
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,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
7,
12,
9,
11,
6,
30,
16,
17,
23,
43,
7,
8,
9,
10,
26,
12,
15,
27,
28,
11,
14,
13,
18,
16,
20,
19,
29,
22,
31,
19,
21,
24,
25,
23,
33,
32,
21,
34,
35,
23,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 10,
bottom 6,
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,
43
},
conformers {
{
x {
{ 6819, 10, -3 },
{ 66098, 10, -4 },
{ 83419, 10, -4 },
{ 3, 10, 0 },
{ 100173, 10, -4 },
{ 74758, 10, -4 },
{ 66098, 10, -4 },
{ 82129, 10, -4 },
{ 74758, 10, -4 },
{ 57438, 10, -4 },
{ 57438, 10, -4 },
{ 78077, 10, -4 },
{ 48498, 10, -4 },
{ 48498, 10, -4 },
{ 9241, 10, -3 },
{ 39438, 10, -4 },
{ 3, 10, 0 },
{ 84026, 10, -4 },
{ 39438, 10, -4 },
{ 48749, 10, -4 },
{ 39438, 10, -4 },
{ 98553, 10, -4 },
{ 94333, 10, -4 },
{ 25033, 10, -4 },
{ 2, 10, 0 },
{ 59228, 10, -4 },
{ 80864, 10, -4 },
{ 76879, 10, -4 },
{ 4857, 10, -3 },
{ 83419, 10, -4 },
{ 94871, 10, -4 },
{ 3408, 10, -3 },
{ 81434, 10, -4 },
{ 54178, 10, -4 },
{ 3951, 10, -3 },
{ 104717, 10, -4 },
{ 30415, 10, -4 },
{ 21954, 10, -4 },
{ 19652, 10, -4 },
{ 20024, 10, -4 },
{ 138, 10, -2 },
{ 19976, 10, -4 },
{ 106342, 10, -4 }
},
y {
{ -16589, 10, -4 },
{ 13129, 10, -4 },
{ 3129, 10, -4 },
{ 13689, 10, -4 },
{ -33219, 10, -4 },
{ -1871, 10, -4 },
{ -6871, 10, -4 },
{ -8542, 10, -4 },
{ 8129, 10, -4 },
{ -1871, 10, -4 },
{ 8129, 10, -4 },
{ -1762, 10, -3 },
{ 13475, 10, -4 },
{ -7218, 10, -4 },
{ -731, 10, -3 },
{ 8337, 10, -4 },
{ 24539, 10, -4 },
{ -26095, 10, -4 },
{ -2079, 10, -4 },
{ 24322, 10, -4 },
{ 29892, 10, -4 },
{ -15645, 10, -4 },
{ -25101, 10, -4 },
{ 33219, 10, -4 },
{ 24578, 10, -4 },
{ -11876, 10, -4 },
{ 7052, 10, -4 },
{ 13955, 10, -4 },
{ -13417, 10, -4 },
{ 9329, 10, -4 },
{ -1619, 10, -4 },
{ -52, 10, -2 },
{ -31727, 10, -4 },
{ 27318, 10, -4 },
{ 36091, 10, -4 },
{ -14979, 10, -4 },
{ 36298, 10, -4 },
{ 386, 10, -2 },
{ 3014, 10, -3 },
{ 30778, 10, -4 },
{ 24602, 10, -4 },
{ 18378, 10, -4 },
{ -326, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
8,
10,
10,
11,
12,
13,
14,
15,
16,
18,
22
},
aid2 {
3,
26,
12,
15,
11,
14,
13,
18,
16,
19,
22,
19,
23,
23
}
}
}
}
}
},
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 { 574, 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 5
},
{
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 '00000371E07838000000000000000000000000000001200000003460
81000000000048914000001A00000800000C54A098023206800006008002204200000208002020
000888000608880D272286311A827820A5C0150BB807C0E0FC0EA0000208000800004000041000
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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02
,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02
,10.04,9.014,19]heneicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentac
yclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),
4(9),5,7,14(19),15,20-heptaene-6,10-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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02
,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02
,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-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 "(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02
,10.04,9.014,19]heneicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-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/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-
10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YIFYYPKWOQSCRI-AZUAARDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "338.11542367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.4"
},
{
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=C2OCC4(C3OC5=C4C=CC(=C5)O)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=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)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 { 682, 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 "338.11542367"
}
},
count {
heavy-atom 25,
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
}
}
}