PC-Compounds ::= {
{
id {
id cid 6452587
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
6,
12,
10,
40,
15,
44,
5,
6,
7,
24,
8,
11,
25,
13,
14,
9,
26,
27,
10,
28,
29,
10,
30,
31,
32,
12,
15,
16,
33,
34,
35,
36,
37,
38,
18,
17,
39,
18,
19,
41,
20,
42,
43,
21,
45,
46,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 4,
above 5,
top 6,
bottom 7,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 11,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 9,
below 32,
parity any,
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 },
{ 98723, 10, -4 },
{ 72458, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 107702, 10, -4 },
{ 89781, 10, -4 },
{ 107783, 10, -4 },
{ 98762, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 103602, 10, -4 },
{ 108602, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 63282, 10, -4 },
{ 63282, 10, -4 },
{ 54641, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 103948, 10, -4 },
{ 95287, 10, -4 },
{ 109748, 10, -4 },
{ 113819, 10, -4 },
{ 87601, 10, -4 },
{ 8369, 10, -3 },
{ 113883, 10, -4 },
{ 109918, 10, -4 },
{ 104125, 10, -4 },
{ 98233, 10, -4 },
{ 106702, 10, -4 },
{ 108972, 10, -4 },
{ 108602, 10, -4 },
{ 114802, 10, -4 },
{ 108602, 10, -4 },
{ 72414, 10, -4 },
{ 104081, 10, -4 },
{ 57924, 10, -4 },
{ 50674, 10, -4 },
{ 58644, 10, -4 },
{ 67125, 10, -4 },
{ 49928, 10, -4 },
{ 41958, 10, -4 },
{ 33353, 10, -4 },
{ 41324, 10, -4 },
{ 32608, 10, -4 },
{ 24637, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ -22576, 10, -4 },
{ 23116, 10, -4 },
{ 7769, 10, -4 },
{ -7576, 10, -4 },
{ -2576, 10, -4 },
{ -17576, 10, -4 },
{ -2508, 10, -4 },
{ 7839, 10, -4 },
{ 7908, 10, -4 },
{ 13116, 10, -4 },
{ -7576, 10, -4 },
{ -17576, 10, -4 },
{ -26237, 10, -4 },
{ -17576, 10, -4 },
{ -223, 10, -3 },
{ -22923, 10, -4 },
{ -17785, 10, -4 },
{ -7368, 10, -4 },
{ -22818, 10, -4 },
{ -17851, 10, -4 },
{ -22885, 10, -4 },
{ -17918, 10, -4 },
{ -22952, 10, -4 },
{ -10718, 10, -4 },
{ 565, 10, -4 },
{ -8361, 10, -4 },
{ -1494, 10, -4 },
{ 13643, 10, -4 },
{ 6684, 10, -4 },
{ 68, 10, -2 },
{ 13729, 10, -4 },
{ 16226, 10, -4 },
{ -29337, 10, -4 },
{ -31606, 10, -4 },
{ -23137, 10, -4 },
{ -23776, 10, -4 },
{ -17576, 10, -4 },
{ -11376, 10, -4 },
{ -29123, 10, -4 },
{ 26237, 10, -4 },
{ -4248, 10, -4 },
{ -27583, 10, -4 },
{ -27552, 10, -4 },
{ 10931, 10, -4 },
{ -13087, 10, -4 },
{ -13117, 10, -4 },
{ -27649, 10, -4 },
{ -27619, 10, -4 },
{ -13153, 10, -4 },
{ -13184, 10, -4 },
{ -17594, 10, -4 },
{ -26072, 10, -4 },
{ -28309, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
10,
11,
11,
12,
15,
16,
17
},
aid2 {
7,
8,
2,
12,
15,
16,
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 { 394, 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 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 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 '00000371E07830000000000000000000000000000000000000003460
80000000000000910000001A00000800000D54A098023206800006008002204200000208002020
000088000608880C372286311A827820A5C01508B80780E0FC0EC000010800080000C000021000
300000000000000000'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 "6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chr
omene-1,9-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 "6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c][1]
benzopyran-1,9-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 "6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahy
drobenzo[c]chromene-1,9-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 "6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chr
omene-1,9-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 "6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chr
omene-1,9-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 "3-amyl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chrom
ene-1,9-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/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-
9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AAIHVZNCFQTVCA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 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 "318.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.4"
},
{
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(=C2C3CC(CCC3C(OC2=C1)(C)C)O)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(=C2C3CC(CCC3C(OC2=C1)(C)C)O)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 { 497, 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 "318.21949481"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}