PC-Compounds ::= {
{
id {
id cid 16078
},
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
},
element {
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,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
5,
11,
14,
46,
4,
5,
6,
24,
7,
9,
25,
12,
13,
8,
26,
27,
11,
14,
10,
28,
29,
10,
30,
16,
15,
31,
32,
33,
34,
35,
36,
18,
17,
37,
38,
39,
40,
18,
19,
41,
20,
42,
43,
21,
44,
45,
22,
47,
48,
23,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 7,
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
},
conformers {
{
x {
{ 89942, 10, -4 },
{ 72458, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 107702, 10, -4 },
{ 81282, 10, -4 },
{ 107783, 10, -4 },
{ 89781, 10, -4 },
{ 98762, 10, -4 },
{ 81282, 10, -4 },
{ 103602, 10, -4 },
{ 108602, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 98723, 10, -4 },
{ 63282, 10, -4 },
{ 63282, 10, -4 },
{ 54641, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 105931, 10, -4 },
{ 9727, 10, -3 },
{ 109748, 10, -4 },
{ 113819, 10, -4 },
{ 113883, 10, -4 },
{ 109918, 10, -4 },
{ 84377, 10, -4 },
{ 98233, 10, -4 },
{ 106702, 10, -4 },
{ 108972, 10, -4 },
{ 108602, 10, -4 },
{ 114802, 10, -4 },
{ 108602, 10, -4 },
{ 72414, 10, -4 },
{ 104923, 10, -4 },
{ 98699, 10, -4 },
{ 92523, 10, -4 },
{ 57924, 10, -4 },
{ 50674, 10, -4 },
{ 58644, 10, -4 },
{ 49928, 10, -4 },
{ 41958, 10, -4 },
{ 67125, 10, -4 },
{ 33353, 10, -4 },
{ 41324, 10, -4 },
{ 32608, 10, -4 },
{ 24637, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ -21016, 10, -4 },
{ 933, 10, -3 },
{ -6016, 10, -4 },
{ -1016, 10, -4 },
{ -16016, 10, -4 },
{ -948, 10, -4 },
{ -6016, 10, -4 },
{ 9468, 10, -4 },
{ 9399, 10, -4 },
{ 14676, 10, -4 },
{ -16016, 10, -4 },
{ -24676, 10, -4 },
{ -16016, 10, -4 },
{ -67, 10, -3 },
{ -21363, 10, -4 },
{ 24676, 10, -4 },
{ -16224, 10, -4 },
{ -5808, 10, -4 },
{ -21258, 10, -4 },
{ -16291, 10, -4 },
{ -21324, 10, -4 },
{ -16358, 10, -4 },
{ -21391, 10, -4 },
{ -10323, 10, -4 },
{ 329, 10, -3 },
{ -6801, 10, -4 },
{ 66, 10, -4 },
{ 836, 10, -3 },
{ 15289, 10, -4 },
{ 12437, 10, -4 },
{ -27776, 10, -4 },
{ -30046, 10, -4 },
{ -21576, 10, -4 },
{ -22216, 10, -4 },
{ -16016, 10, -4 },
{ -9816, 10, -4 },
{ -27562, 10, -4 },
{ 247, 10, -2 },
{ 30876, 10, -4 },
{ 24652, 10, -4 },
{ -2687, 10, -4 },
{ -26022, 10, -4 },
{ -25992, 10, -4 },
{ -11526, 10, -4 },
{ -11557, 10, -4 },
{ 12492, 10, -4 },
{ -26089, 10, -4 },
{ -26059, 10, -4 },
{ -11593, 10, -4 },
{ -11624, 10, -4 },
{ -16034, 10, -4 },
{ -24512, 10, -4 },
{ -26748, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
7,
7,
11,
14,
15,
17
},
aid2 {
24,
25,
11,
14,
15,
18,
17,
18
}
}
}
}
}
},
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 { 439, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 4
},
{
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 '00000371E07830000000000000000000000000000000000000003440
80000000000000910000001A00000800000D448098003206800006008002204200000208002020
000088000608880C272286311A827820A5C01508B80780E0FC0EC0000108000800008000021000
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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob
enzo[c]chromen-1-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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob
enzo[c][1]benzopyran-1-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 "(6aR,10aR)-6,6,9-trimethyl-3-p
entyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob
enzo[c]chromen-1-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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob
enzo[c]chromen-1-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 "(6aR,10aR)-3-amyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydroben
zo[c]chromen-1-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/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-1
0-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CYQFCXCEBYINGO-IAGOWNOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.224580195"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O"
},
{
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 { 295, 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 "314.224580195"
}
},
count {
heavy-atom 23,
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
}
}
}