PC-Compounds ::= {
{
id {
id cid 10398656
},
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
},
element {
o,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
5,
33,
3,
5,
8,
17,
4,
10,
18,
6,
9,
19,
7,
12,
7,
20,
21,
22,
23,
11,
24,
25,
14,
15,
26,
13,
27,
13,
28,
29,
30,
31,
32,
16,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 8,
bottom 5,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 10,
bottom 4,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 9,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 2,
bottom 7,
below 12,
parity clockwise,
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
},
conformers {
{
x {
{ 262, 10, -2 },
{ 3986, 10, -3 },
{ 3986, 10, -3 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 2254, 10, -3 },
{ 2254, 10, -3 },
{ 488, 10, -2 },
{ 312, 10, -2 },
{ 488, 10, -2 },
{ 5786, 10, -3 },
{ 362, 10, -2 },
{ 5786, 10, -3 },
{ 2254, 10, -3 },
{ 3986, 10, -3 },
{ 66501, 10, -4 },
{ 39795, 10, -4 },
{ 47254, 10, -4 },
{ 36569, 10, -4 },
{ 20419, 10, -4 },
{ 16434, 10, -4 },
{ 16434, 10, -4 },
{ 20419, 10, -4 },
{ 44754, 10, -4 },
{ 52736, 10, -4 },
{ 25831, 10, -4 },
{ 48728, 10, -4 },
{ 59951, 10, -4 },
{ 63969, 10, -4 },
{ 30831, 10, -4 },
{ 393, 10, -2 },
{ 41569, 10, -4 },
{ 2, 10, 0 },
{ 2564, 10, -3 },
{ 1717, 10, -3 },
{ 1944, 10, -3 },
{ 4296, 10, -3 },
{ 4523, 10, -3 },
{ 3676, 10, -3 },
{ 69622, 10, -4 },
{ 71859, 10, -4 },
{ 63381, 10, -4 }
},
y {
{ -2183, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ 683, 10, -3 },
{ -1317, 10, -3 },
{ 183, 10, -3 },
{ -817, 10, -3 },
{ -13516, 10, -4 },
{ 1683, 10, -3 },
{ 7177, 10, -4 },
{ -8378, 10, -4 },
{ -2183, 10, -3 },
{ 2038, 10, -4 },
{ 2183, 10, -3 },
{ 2183, 10, -3 },
{ 7072, 10, -4 },
{ -1667, 10, -3 },
{ -2363, 10, -4 },
{ 993, 10, -3 },
{ 7656, 10, -4 },
{ 754, 10, -4 },
{ -7093, 10, -4 },
{ -13996, 10, -4 },
{ -18214, 10, -4 },
{ -18307, 10, -4 },
{ 1373, 10, -3 },
{ 13376, 10, -4 },
{ -14215, 10, -4 },
{ -7317, 10, -4 },
{ -2493, 10, -3 },
{ -272, 10, -2 },
{ -1873, 10, -3 },
{ -2183, 10, -3 },
{ 272, 10, -2 },
{ 2493, 10, -3 },
{ 16461, 10, -4 },
{ 16461, 10, -4 },
{ 2493, 10, -3 },
{ 272, 10, -2 },
{ 1714, 10, -4 },
{ 10192, 10, -4 },
{ 12429, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
2,
3,
4,
5
},
aid2 {
17,
18,
9,
1
}
}
}
}
}
},
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 { 292, 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 1
},
{
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 1
},
{
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 '00000371E07020000000000000000000000000000000000000003040
00000000000000800000001A00000800000D448080000200000002008002204200000000002000
0000080000000800000200010000400004800008000380C0F00E8000000000000000C000060000
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 "(1R,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hex
ahydro-2H-naphthalen-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 "(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-h
exahydro-2H-naphthalen-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 "(1R,4S,4aR,8aR)-
1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-nap
hthalen-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 "(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-h
exahydro-2H-naphthalen-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 "(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-h
exahydro-2H-naphthalen-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 "(1R,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hex
ahydro-2H-naphthalen-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/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(1
2)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LHYHMMRYTDARSZ-BYNSBNAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "222.198365449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H26O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2C(CCC(C2CC1)(C)O)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C"
},
{
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 { 202, 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 "222.198365449"
}
},
count {
heavy-atom 16,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}