PC-Compounds ::= {
{
id {
id cid 6997371
},
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,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11
},
aid2 {
5,
29,
5,
6,
7,
9,
4,
6,
8,
12,
5,
10,
11,
13,
14,
15,
8,
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 5,
top 6,
bottom 7,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 4,
top 8,
bottom 6,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
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 {
{ 2054, 10, -3 },
{ 49339, 10, -4 },
{ 46751, 10, -4 },
{ 33024, 10, -4 },
{ 29603, 10, -4 },
{ 41973, 10, -4 },
{ 63328, 10, -4 },
{ 6074, 10, -3 },
{ 51927, 10, -4 },
{ 24277, 10, -4 },
{ 34932, 10, -4 },
{ 44551, 10, -4 },
{ 30015, 10, -4 },
{ 45151, 10, -4 },
{ 35841, 10, -4 },
{ 69268, 10, -4 },
{ 65278, 10, -4 },
{ 58791, 10, -4 },
{ 6668, 10, -3 },
{ 57916, 10, -4 },
{ 53532, 10, -4 },
{ 45938, 10, -4 },
{ 21272, 10, -4 },
{ 18855, 10, -4 },
{ 27283, 10, -4 },
{ 28846, 10, -4 },
{ 36115, 10, -4 },
{ 41018, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 5828, 10, -4 },
{ 7785, 10, -4 },
{ -1874, 10, -4 },
{ -7795, 10, -4 },
{ 1602, 10, -4 },
{ 17611, 10, -4 },
{ 2697, 10, -4 },
{ -6963, 10, -4 },
{ 17444, 10, -4 },
{ -12643, 10, -4 },
{ -17611, 10, -4 },
{ -10085, 10, -4 },
{ 7789, 10, -4 },
{ 22934, 10, -4 },
{ 1853, 10, -3 },
{ 919, 10, -4 },
{ 8582, 10, -4 },
{ -12848, 10, -4 },
{ -874, 10, -3 },
{ 15839, 10, -4 },
{ 23433, 10, -4 },
{ 19049, 10, -4 },
{ -722, 10, -3 },
{ -15649, 10, -4 },
{ -18065, 10, -4 },
{ -18794, 10, -4 },
{ -23697, 10, -4 },
{ -16428, 10, -4 },
{ 12005, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
2,
3,
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
0000000000000000100200000000400004000000000180C0F00F80000000000000008000060000
30000180000C000000'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,2R,4S)-1,3,3-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,2R,4S)-1,3,3-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,2R,4S)-1,3,3-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,2R,4S)-1,3,3-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,2R,4S)-1,3,3-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,2R,4S)-1,3,3-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(3,6-7)8(9)11/h7-8,11H,4-6
H2,1-3H3/t7-,8-,10+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IAIHUHQCLTYTSF-OYNCUSHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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(C2CCC(C2)(C1O)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@@H]2O)(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 "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
}
}
}