PC-Compounds ::= {
{
id {
id cid 34180
},
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
},
element {
o,
o,
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
}
},
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
},
aid2 {
5,
11,
14,
42,
4,
5,
6,
22,
7,
9,
23,
12,
13,
8,
24,
25,
11,
14,
10,
26,
27,
10,
28,
16,
15,
29,
30,
31,
32,
33,
34,
18,
17,
35,
36,
37,
38,
18,
19,
39,
20,
40,
41,
21,
43,
44,
45,
46,
47
},
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 6,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 9,
below 23,
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
},
conformers {
{
x {
{ 63904, 10, -4 },
{ 4642, 10, -3 },
{ 72564, 10, -4 },
{ 63904, 10, -4 },
{ 72564, 10, -4 },
{ 81664, 10, -4 },
{ 55243, 10, -4 },
{ 81744, 10, -4 },
{ 63743, 10, -4 },
{ 72723, 10, -4 },
{ 55243, 10, -4 },
{ 77564, 10, -4 },
{ 82564, 10, -4 },
{ 46304, 10, -4 },
{ 46304, 10, -4 },
{ 72685, 10, -4 },
{ 37243, 10, -4 },
{ 37243, 10, -4 },
{ 28602, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 77909, 10, -4 },
{ 69249, 10, -4 },
{ 83709, 10, -4 },
{ 8778, 10, -3 },
{ 87844, 10, -4 },
{ 8388, 10, -3 },
{ 58338, 10, -4 },
{ 72194, 10, -4 },
{ 80664, 10, -4 },
{ 82933, 10, -4 },
{ 82564, 10, -4 },
{ 88764, 10, -4 },
{ 82564, 10, -4 },
{ 46376, 10, -4 },
{ 78885, 10, -4 },
{ 72661, 10, -4 },
{ 66485, 10, -4 },
{ 31886, 10, -4 },
{ 26459, 10, -4 },
{ 22501, 10, -4 },
{ 41086, 10, -4 },
{ 30784, 10, -4 },
{ 34742, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ -15209, 10, -4 },
{ 15137, 10, -4 },
{ -209, 10, -4 },
{ 4791, 10, -4 },
{ -10209, 10, -4 },
{ 486, 10, -3 },
{ -209, 10, -4 },
{ 15276, 10, -4 },
{ 15206, 10, -4 },
{ 20484, 10, -4 },
{ -10209, 10, -4 },
{ -18869, 10, -4 },
{ -10209, 10, -4 },
{ 5138, 10, -4 },
{ -15556, 10, -4 },
{ 30484, 10, -4 },
{ -10417, 10, -4 },
{ -1, 10, -4 },
{ -1545, 10, -3 },
{ -2545, 10, -3 },
{ -30484, 10, -4 },
{ -335, 10, -3 },
{ 7932, 10, -4 },
{ -993, 10, -4 },
{ 5873, 10, -4 },
{ 14168, 10, -4 },
{ 21096, 10, -4 },
{ 18244, 10, -4 },
{ -21969, 10, -4 },
{ -24238, 10, -4 },
{ -15769, 10, -4 },
{ -16409, 10, -4 },
{ -10209, 10, -4 },
{ -4009, 10, -4 },
{ -21755, 10, -4 },
{ 30508, 10, -4 },
{ 36684, 10, -4 },
{ 3046, 10, -3 },
{ 312, 10, -3 },
{ -9632, 10, -4 },
{ -1655, 10, -3 },
{ 18299, 10, -4 },
{ -31268, 10, -4 },
{ -2435, 10, -3 },
{ -25126, 10, -4 },
{ -33604, 10, -4 },
{ -35841, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
7,
7,
11,
14,
15,
17
},
aid2 {
6,
9,
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 { 412, 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 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 '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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chro
men-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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c][1]b
enzopyran-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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahyd
robenzo[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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chro
men-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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chro
men-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 "6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chro
men-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/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(1
4)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZROLHBHDLIHEMS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "286.193280068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1=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 "CCCC1=CC(=C2C3C=C(CCC3C(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 "286.193280068"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}