PC-Compounds ::= {
{
id {
id cid 6552009
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11
},
aid2 {
5,
29,
3,
5,
6,
9,
4,
10,
11,
7,
8,
12,
7,
13,
8,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28
},
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 6,
bottom 5,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 8,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 7,
bottom 2,
below 13,
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
},
conformers {
{
x {
{ 54686, 10, -4 },
{ 36732, 10, -4 },
{ 4151, 10, -3 },
{ 34144, 10, -4 },
{ 5046, 10, -3 },
{ 22743, 10, -4 },
{ 5388, 10, -3 },
{ 20155, 10, -4 },
{ 39321, 10, -4 },
{ 40465, 10, -4 },
{ 50646, 10, -4 },
{ 31944, 10, -4 },
{ 4614, 10, -3 },
{ 24692, 10, -4 },
{ 16803, 10, -4 },
{ 55823, 10, -4 },
{ 59737, 10, -4 },
{ 14215, 10, -4 },
{ 18206, 10, -4 },
{ 45309, 10, -4 },
{ 40925, 10, -4 },
{ 33332, 10, -4 },
{ 34299, 10, -4 },
{ 39817, 10, -4 },
{ 46631, 10, -4 },
{ 48124, 10, -4 },
{ 5631, 10, -3 },
{ 53168, 10, -4 },
{ 60862, 10, -4 }
},
y {
{ -21937, 10, -4 },
{ -6953, 10, -4 },
{ 12532, 10, -4 },
{ 2706, 10, -4 },
{ -12874, 10, -4 },
{ -12042, 10, -4 },
{ -3477, 10, -4 },
{ -2382, 10, -4 },
{ -16613, 10, -4 },
{ 22477, 10, -4 },
{ 16599, 10, -4 },
{ 10916, 10, -4 },
{ -17321, 10, -4 },
{ -17927, 10, -4 },
{ -13819, 10, -4 },
{ 2411, 10, -4 },
{ -5509, 10, -4 },
{ -416, 10, -3 },
{ 3503, 10, -4 },
{ -15008, 10, -4 },
{ -22602, 10, -4 },
{ -18217, 10, -4 },
{ 21829, 10, -4 },
{ 28643, 10, -4 },
{ 23125, 10, -4 },
{ 22263, 10, -4 },
{ 19121, 10, -4 },
{ 10935, 10, -4 },
{ -22477, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
2,
4,
5
},
aid2 {
9,
12,
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 { 185, 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 0
},
{
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 '00000371E07020000000000000000000000000000001830000003000
00000000000000000000001A00000800000F14A080020200000002000000000000000000000000
0000000000000000100200000000400004000000000180C0F00F80000000000000008000020000
10000180000C000000'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,2S,4R)-1,7,7-trimethylnorbornan-2-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,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanol"
},
{
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,2S,4R)-1,7,7-trimethylbicyclo[2.2
.1]heptan-2-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,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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,2S,4R)-1,7,7-trimethylnorbornan-2-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/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6
H2,1-3H3/t7-,8+,10+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DTGKSKDOIYIVQL-WEDXCCLWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "154.135765193"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H18O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "154.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CCC1(C(C2)O)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@@]12CC[C@@H](C1(C)C)C[C@@H]2O"
},
{
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 "154.135765193"
}
},
count {
heavy-atom 11,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}