PC-Compounds ::= {
{
id {
id cid 11276107
},
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
5,
36,
3,
4,
6,
7,
4,
5,
17,
8,
18,
9,
13,
10,
14,
19,
9,
20,
21,
11,
12,
22,
23,
24,
11,
25,
26,
27,
28,
15,
16,
29,
30,
31,
32,
33,
34,
35,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 6,
below 7,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 4,
bottom 5,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 3,
bottom 8,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 9,
bottom 3,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 10,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 11,
bottom 12,
below 22,
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 {
{ 38388, 10, -4 },
{ 45981, 10, -4 },
{ 37318, 10, -4 },
{ 3732, 10, -3 },
{ 39413, 10, -4 },
{ 54641, 10, -4 },
{ 53356, 10, -4 },
{ 3732, 10, -3 },
{ 49305, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 29636, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 28866, 10, -4 },
{ 2882, 10, -3 },
{ 54641, 10, -4 },
{ 58722, 10, -4 },
{ 57009, 10, -4 },
{ 3732, 10, -3 },
{ 4802, 10, -3 },
{ 55202, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 2866, 10, -3 },
{ 28335, 10, -4 },
{ 23574, 10, -4 },
{ 30937, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 43411, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -2552, 10, -3 },
{ -846, 10, -4 },
{ -585, 10, -3 },
{ 4154, 10, -4 },
{ -15572, 10, -4 },
{ 4154, 10, -4 },
{ -7518, 10, -4 },
{ 14154, 10, -4 },
{ -16601, 10, -4 },
{ 14154, 10, -4 },
{ 19154, 10, -4 },
{ 19154, 10, -4 },
{ -17671, 10, -4 },
{ -846, 10, -4 },
{ 29154, 10, -4 },
{ 14154, 10, -4 },
{ -675, 10, -3 },
{ 4155, 10, -4 },
{ -2046, 10, -4 },
{ -10624, 10, -4 },
{ -2508, 10, -4 },
{ 20354, 10, -4 },
{ -22666, 10, -4 },
{ -18517, 10, -4 },
{ 13077, 10, -4 },
{ 1998, 10, -3 },
{ 23903, 10, -4 },
{ 23903, 10, -4 },
{ 12954, 10, -4 },
{ -11609, 10, -4 },
{ -18972, 10, -4 },
{ -23733, 10, -4 },
{ -6215, 10, -4 },
{ -3946, 10, -4 },
{ 4523, 10, -4 },
{ -29154, 10, -4 },
{ 29154, 10, -4 },
{ 35354, 10, -4 },
{ 29154, 10, -4 },
{ 19523, 10, -4 },
{ 11054, 10, -4 },
{ 8785, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
2,
3,
4,
5,
6,
8
},
aid2 {
7,
17,
18,
1,
14,
12
}
}
}
}
}
},
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 { 311, 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 '00000371E07020000000000000000000000018000001800000003060
00000600000000C00000001A00000800000F448080000200000002000000000000000000000000
0000000000000000000200000000400004000000000180C0F00F8000000000000000C000060000
20000180000C000000'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,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.
4.0.01,5]decan-4-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,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-4-tricycl
o[4.4.0.01,5]decanol"
},
{
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,5R,6R,7S,10R<
/I>)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-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,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4
.4.0.01,5]decan-4-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,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-tricyclo[
4.4.0.01,5]decan-4-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,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.
4.0.01,5]decan-4-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/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)1
2(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KONGRWVLXLWGDV-BYGOPZEFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "CC1CCC(C2C13C2C(CC3)(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 "C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(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 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}