PC-Compounds ::= {
{
id {
id cid 6453891
},
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
},
element {
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,
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
},
aid2 {
5,
11,
14,
43,
4,
5,
6,
23,
7,
9,
24,
12,
13,
8,
25,
26,
11,
14,
10,
27,
28,
10,
29,
16,
15,
30,
31,
32,
33,
34,
35,
18,
17,
36,
37,
38,
39,
18,
19,
40,
20,
41,
42,
21,
44,
45,
22,
46,
47,
48,
49,
50
},
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 5,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 7,
below 24,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 63817, 10, -4 },
{ 89961, 10, -4 },
{ 81301, 10, -4 },
{ 89961, 10, -4 },
{ 99061, 10, -4 },
{ 72641, 10, -4 },
{ 99142, 10, -4 },
{ 8114, 10, -3 },
{ 90121, 10, -4 },
{ 72641, 10, -4 },
{ 94961, 10, -4 },
{ 99961, 10, -4 },
{ 63701, 10, -4 },
{ 63701, 10, -4 },
{ 90082, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 46, 10, -1 },
{ 3732, 10, -3 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 9729, 10, -3 },
{ 88629, 10, -4 },
{ 101107, 10, -4 },
{ 105178, 10, -4 },
{ 105242, 10, -4 },
{ 101277, 10, -4 },
{ 75736, 10, -4 },
{ 89592, 10, -4 },
{ 98061, 10, -4 },
{ 100331, 10, -4 },
{ 99961, 10, -4 },
{ 106161, 10, -4 },
{ 99961, 10, -4 },
{ 63773, 10, -4 },
{ 96282, 10, -4 },
{ 90058, 10, -4 },
{ 83882, 10, -4 },
{ 49283, 10, -4 },
{ 42033, 10, -4 },
{ 50003, 10, -4 },
{ 58484, 10, -4 },
{ 41287, 10, -4 },
{ 33317, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 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 },
{ -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 },
{ 12492, 10, -4 },
{ -11526, 10, -4 },
{ -11557, 10, -4 },
{ -26089, 10, -4 },
{ -26059, 10, -4 },
{ -10977, 10, -4 },
{ -13278, 10, -4 },
{ -21739, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
7,
7,
11,
14,
15,
17
},
aid2 {
23,
24,
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 { 425, 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 3
},
{
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)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobe
nzo[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)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobe
nzo[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)-3-butyl-6,6,9-trime
thyl-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)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobe
nzo[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)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobe
nzo[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-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobe
nzo[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/C20H28O2/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-1
6(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3/t15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QHCQSGYWGBDSIY-HZPDHXFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 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 "300.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=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 "CCCCC1=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 "300.208930132"
}
},
count {
heavy-atom 22,
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
}
}
}