PC-Compounds ::= {
{
id {
id cid 11052747
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15
},
aid2 {
2,
3,
7,
16,
4,
8,
17,
5,
10,
18,
6,
12,
19,
6,
20,
21,
22,
23,
9,
24,
25,
11,
26,
11,
27,
28,
29,
30,
31,
13,
14,
15,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 7,
bottom 3,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 4,
bottom 8,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 5,
bottom 10,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 6,
bottom 12,
below 19,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4626, 10, -3 },
{ 4626, 10, -3 },
{ 55321, 10, -4 },
{ 2866, 10, -3 },
{ 55321, 10, -4 },
{ 2866, 10, -3 },
{ 63961, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 44714, 10, -4 },
{ 44714, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 50196, 10, -4 },
{ 42214, 10, -4 },
{ 46188, 10, -4 },
{ 61429, 10, -4 },
{ 57411, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 60841, 10, -4 },
{ 69319, 10, -4 },
{ 67082, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3732, 10, -3 },
{ 4269, 10, -3 }
},
y {
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 12847, 10, -4 },
{ -7847, 10, -4 },
{ 7708, 10, -4 },
{ 225, 10, -2 },
{ -2708, 10, -4 },
{ -175, 10, -2 },
{ -7742, 10, -4 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 3307, 10, -4 },
{ 1693, 10, -4 },
{ 156, 10, -2 },
{ -106, 10, -2 },
{ 13326, 10, -4 },
{ 6423, 10, -4 },
{ -1423, 10, -4 },
{ -8326, 10, -4 },
{ 17637, 10, -4 },
{ 17544, 10, -4 },
{ -14046, 10, -4 },
{ 6647, 10, -4 },
{ 13545, 10, -4 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ -13099, 10, -4 },
{ -10862, 10, -4 },
{ -2384, 10, -4 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 },
{ -287, 10, -2 },
{ -194, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
1,
2,
3,
4
},
aid2 {
16,
17,
10,
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 { 284, 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 0
},
{
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 0
},
{
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 '00000371E07000000000000000000000000000000000000000003040
00000000000000800000001800000000000D008000000200000000008002204200000000002000
000008000000080000020001000000000080000800030080C00E80000000000000008000040000
200000000000000000'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,4R,4aS,8aR)-1-isopropenyl-4,7-dimethyl-1,2,3,4,4a,5,6,
8a-octahydronaphthalene"
},
{
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,4R,4aS,8aR)-4,7-dimethyl-1-(1-methylethenyl)-1,2,3,4,4
a,5,6,8a-octahydronaphthalene"
},
{
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,4R,4aS,8aR)-
4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphtha
lene"
},
{
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,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5
,6,8a-octahydronaphthalene"
},
{
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,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5
,6,8a-octahydronaphthalene"
},
{
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,4R,4aS,8aR)-1-isopropenyl-4,7-dimethyl-1,2,3,4,4a,5,6,
8a-octahydronaphthalene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14
/h9,12-15H,1,5-8H2,2-4H3/t12-,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 "HMTAHNDPLDKYJT-CBBWQLFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 51, 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 "204.187800766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "204.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC(C2C1CCC(=C2)C)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@H]1CCC(=C2)C)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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "204.187800766"
}
},
count {
heavy-atom 15,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}