PC-Compounds ::= {
{
id {
id cid 68103163
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
23,
23,
24
},
aid2 {
10,
23,
18,
53,
21,
24,
5,
8,
9,
11,
6,
12,
25,
13,
16,
17,
8,
10,
14,
26,
27,
28,
10,
29,
30,
18,
15,
31,
32,
14,
33,
34,
15,
19,
35,
36,
37,
38,
39,
20,
40,
41,
42,
43,
44,
45,
46,
21,
22,
21,
47,
48,
24,
49,
50,
51,
52,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 14,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 7,
bottom 9,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 19,
bottom 15,
below 35,
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
},
conformers {
{
x {
{ 80948, 10, -4 },
{ 91565, 10, -4 },
{ 2, 10, 0 },
{ 63133, 10, -4 },
{ 54124, 10, -4 },
{ 45428, 10, -4 },
{ 68133, 10, -4 },
{ 62065, 10, -4 },
{ 72143, 10, -4 },
{ 74368, 10, -4 },
{ 64072, 10, -4 },
{ 51898, 10, -4 },
{ 46126, 10, -4 },
{ 58133, 10, -4 },
{ 55511, 10, -4 },
{ 35764, 10, -4 },
{ 41385, 10, -4 },
{ 83563, 10, -4 },
{ 37209, 10, -4 },
{ 26706, 10, -4 },
{ 27433, 10, -4 },
{ 35733, 10, -4 },
{ 77715, 10, -4 },
{ 25119, 10, -4 },
{ 46465, 10, -4 },
{ 70025, 10, -4 },
{ 57987, 10, -4 },
{ 56364, 10, -4 },
{ 73523, 10, -4 },
{ 78343, 10, -4 },
{ 6668, 10, -3 },
{ 7006, 10, -3 },
{ 48033, 10, -4 },
{ 46312, 10, -4 },
{ 46794, 10, -4 },
{ 59513, 10, -4 },
{ 52547, 10, -4 },
{ 51905, 10, -4 },
{ 59863, 10, -4 },
{ 39486, 10, -4 },
{ 31515, 10, -4 },
{ 47056, 10, -4 },
{ 38879, 10, -4 },
{ 35714, 10, -4 },
{ 80174, 10, -4 },
{ 88087, 10, -4 },
{ 24229, 10, -4 },
{ 20682, 10, -4 },
{ 40207, 10, -4 },
{ 83583, 10, -4 },
{ 75712, 10, -4 },
{ 71848, 10, -4 },
{ 97266, 10, -4 },
{ 22429, 10, -4 }
},
y {
{ 21363, 10, -4 },
{ 159, 10, -2 },
{ -21333, 10, -4 },
{ -256, 10, -4 },
{ 4083, 10, -4 },
{ -1651, 10, -4 },
{ 2165, 10, -3 },
{ 11512, 10, -4 },
{ 4083, 10, -4 },
{ 13832, 10, -4 },
{ -1063, 10, -3 },
{ 13832, 10, -4 },
{ -12044, 10, -4 },
{ 2165, 10, -3 },
{ -16564, 10, -4 },
{ 3281, 10, -4 },
{ 7495, 10, -4 },
{ 9902, 10, -4 },
{ -18225, 10, -4 },
{ -2692, 10, -4 },
{ -13518, 10, -4 },
{ -2891, 10, -3 },
{ 30826, 10, -4 },
{ -30826, 10, -4 },
{ 7771, 10, -4 },
{ 29937, 10, -4 },
{ 16182, 10, -4 },
{ 9074, 10, -4 },
{ -1962, 10, -4 },
{ 4083, 10, -4 },
{ -16255, 10, -4 },
{ -9023, 10, -4 },
{ 1868, 10, -3 },
{ 11142, 10, -4 },
{ -20518, 10, -4 },
{ 27695, 10, -4 },
{ 24341, 10, -4 },
{ -21607, 10, -4 },
{ -2098, 10, -3 },
{ 824, 10, -3 },
{ 7797, 10, -4 },
{ 10001, 10, -4 },
{ 13166, 10, -4 },
{ 4989, 10, -4 },
{ 4711, 10, -4 },
{ 5662, 10, -4 },
{ 2992, 10, -4 },
{ -416, 10, -3 },
{ -33202, 10, -4 },
{ 3283, 10, -3 },
{ 36693, 10, -4 },
{ 28822, 10, -4 },
{ 13463, 10, -4 },
{ -36412, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
6,
7,
10,
13,
19,
19,
22
},
aid2 {
21,
24,
11,
25,
17,
26,
1,
35,
21,
22,
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 { 521, 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 3
},
{
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 2
},
{
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 '00000371E07830000000000000000000000000000001A20000003060
C0000600000048C18000001A00000800000F44A098023204800006408802A85280000208002420
000888010608C80D363284351A825920A4C0110BA98788C8F08F8000000000000000C000060000
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,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacy
clo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
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,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacy
clo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
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,4S,12S,13R,16R,17<
I>R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,
12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
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,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacy
clo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
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,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacy
clo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
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,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacy
clo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-
11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H
3/t14-,16-,18+,19-,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BDVVNPOGDNWUOI-GVOJMRIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "330.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "330.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)OC)C=CO3"
},
{
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@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)
OC)C=CO3"
},
{
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 { 426, 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 "330.21949481"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}