PC-Compounds ::= {
{
id {
id cid 445070
},
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
14,
42,
4,
6,
17,
18,
5,
7,
19,
20,
7,
9,
8,
21,
22,
10,
23,
24,
25,
12,
13,
26,
27,
28,
11,
29,
15,
16,
30,
31,
32,
14,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop 2,
lbottom 9,
right 7,
rtop 25,
rbottom 3,
parity opposite,
type planar
},
planar {
left 8,
ltop 5,
lbottom 12,
right 13,
rtop 33,
rbottom 14,
parity opposite,
type planar
}
},
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 {
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 71962, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 3732, 10, -3 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 106603, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 129292, 10, -4 }
},
y {
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9769, 10, -4 },
{ 75, 10, -2 },
{ -969, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 13, 10, -2 }
}
}
}
}
},
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 { 265, 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 7
},
{
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 '00000371E07020000000000000000000000000000000000000000000
00000000000000000000001A00000800000C00A080020200000002008002204200000000002000
000008000000080014020001000010000080000810020000000000000000000000000000000000
000000000000000000'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 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-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 "(2E,6E)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol"
},
{
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 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-
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 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-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 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-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 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-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/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h
7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CRDAMVZIKSXKFV-YFVJMOTDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "CC(=CCCC(=CCCC(=CCO)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 "CC(=CCC/C(=C/CC/C(=C/CO)/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 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}