PC-Compounds ::= {
{
id {
id cid 66934471
},
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16
},
aid2 {
15,
42,
3,
6,
8,
9,
5,
17,
18,
5,
6,
7,
19,
20,
13,
10,
11,
12,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
14,
36,
15,
37,
16,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 38,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 6,
lbottom 36,
right 14,
rtop 37,
rbottom 15,
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 {
{ 64432, 10, -4 },
{ 55202, 10, -4 },
{ 52111, 10, -4 },
{ 39021, 10, -4 },
{ 42111, 10, -4 },
{ 47111, 10, -4 },
{ 29511, 10, -4 },
{ 64712, 10, -4 },
{ 61079, 10, -4 },
{ 2, 10, 0 },
{ 2642, 10, -3 },
{ 32601, 10, -4 },
{ 47111, 10, -4 },
{ 55772, 10, -4 },
{ 55772, 10, -4 },
{ 47111, 10, -4 },
{ 51463, 10, -4 },
{ 58176, 10, -4 },
{ 36047, 10, -4 },
{ 42759, 10, -4 },
{ 62796, 10, -4 },
{ 70609, 10, -4 },
{ 66628, 10, -4 },
{ 66095, 10, -4 },
{ 64724, 10, -4 },
{ 56063, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 20524, 10, -4 },
{ 24504, 10, -4 },
{ 32317, 10, -4 },
{ 38497, 10, -4 },
{ 34517, 10, -4 },
{ 26704, 10, -4 },
{ 41742, 10, -4 },
{ 61141, 10, -4 },
{ 55772, 10, -4 },
{ 50211, 10, -4 },
{ 41742, 10, -4 },
{ 44011, 10, -4 },
{ 64432, 10, -4 }
},
y {
{ 19594, 10, -4 },
{ -16284, 10, -4 },
{ -25794, 10, -4 },
{ -16284, 10, -4 },
{ -25794, 10, -4 },
{ -10406, 10, -4 },
{ -13194, 10, -4 },
{ -19374, 10, -4 },
{ -8193, 10, -4 },
{ -10103, 10, -4 },
{ -22704, 10, -4 },
{ -3683, 10, -4 },
{ -406, 10, -4 },
{ 4594, 10, -4 },
{ 14594, 10, -4 },
{ 19594, 10, -4 },
{ -3196, 10, -3 },
{ -27083, 10, -4 },
{ -27083, 10, -4 },
{ -3196, 10, -3 },
{ -2527, 10, -3 },
{ -2129, 10, -3 },
{ -13477, 10, -4 },
{ -11838, 10, -4 },
{ -3178, 10, -4 },
{ -4549, 10, -4 },
{ -4207, 10, -4 },
{ -8187, 10, -4 },
{ -16, 10, -1 },
{ -20788, 10, -4 },
{ -28601, 10, -4 },
{ -2462, 10, -3 },
{ -5599, 10, -4 },
{ 2214, 10, -4 },
{ -1767, 10, -4 },
{ 2694, 10, -4 },
{ 1494, 10, -4 },
{ 20794, 10, -4 },
{ 24964, 10, -4 },
{ 22694, 10, -4 },
{ 14225, 10, -4 },
{ 25794, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
15
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 313, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07020000000000000000000000000000001000000000000
00000000000000000000001A00000800000E14A080020200000002008002204200000000002000
000808000000080814020001000010000080000890030080C00F00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en
-2-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethyl-1-cyclopentenyl)-3-buten-
2-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethylcyclopenten-
1-yl)but-3-en-2-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethylcyclopenten-1-yl)but-3-en-
2-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en
-2-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en
-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H26O/c1-11(16)7-8-13-12(14(2,3)4)9-10-15(13,5)
6/h7-8,11,16H,9-10H2,1-6H3/b8-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WJYARTVOJLTAFD-BQYQJAHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.198365449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H26O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C=CC1=C(CCC1(C)C)C(C)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(/C=C/C1=C(CCC1(C)C)C(C)(C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 202, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.198365449"
}
},
count {
heavy-atom 16,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}