PC-Compounds ::= {
{
id {
id cid 82227
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10
},
aid2 {
2,
3,
7,
8,
4,
5,
11,
4,
6,
12,
13,
14,
9,
15,
16,
9,
10,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
order {
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,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 5,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 6,
bottom 4,
below 12,
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
},
conformers {
{
x {
{ 24736, 10, -4 },
{ 36137, 10, -4 },
{ 38725, 10, -4 },
{ 43503, 10, -4 },
{ 56469, 10, -4 },
{ 50935, 10, -4 },
{ 16075, 10, -4 },
{ 19736, 10, -4 },
{ 59226, 10, -4 },
{ 50586, 10, -4 },
{ 33937, 10, -4 },
{ 40925, 10, -4 },
{ 40325, 10, -4 },
{ 49634, 10, -4 },
{ 5652, 10, -3 },
{ 62612, 10, -4 },
{ 12975, 10, -4 },
{ 10706, 10, -4 },
{ 19175, 10, -4 },
{ 25105, 10, -4 },
{ 16636, 10, -4 },
{ 14366, 10, -4 },
{ 65052, 10, -4 },
{ 56782, 10, -4 },
{ 5037, 10, -3 },
{ 4439, 10, -3 }
},
y {
{ -329, 10, -4 },
{ 9242, 10, -4 },
{ -417, 10, -4 },
{ 19068, 10, -4 },
{ 613, 10, -3 },
{ -9074, 10, -4 },
{ 4671, 10, -4 },
{ -899, 10, -3 },
{ -3482, 10, -4 },
{ -19068, 10, -4 },
{ 17452, 10, -4 },
{ -8628, 10, -4 },
{ 24392, 10, -4 },
{ 19988, 10, -4 },
{ 1233, 10, -3 },
{ 6968, 10, -4 },
{ -699, 10, -4 },
{ 7771, 10, -4 },
{ 1004, 10, -3 },
{ -1209, 10, -3 },
{ -14359, 10, -4 },
{ -589, 10, -3 },
{ -5603, 10, -4 },
{ -19284, 10, -4 },
{ -25264, 10, -4 },
{ -18852, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
2,
3
},
aid2 {
11,
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 { 186, 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 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 '00000371E07000000000000000000000000000006000000000002040
00000000000000000000001800000000000F008000000200000000008002204200000000002000
000008000000080000020001000000000080000800030080400F80000000000000000000000000
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 "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene"
},
{
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,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene"
},
{
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,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-
ene"
},
{
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,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene"
},
{
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,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene"
},
{
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,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-
3H3/t8-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GRWFGVWFFZKLTI-RKDXNWHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "136.125200510"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "136.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCC2CC1C2(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 "CC1=CC[C@@H]2C[C@H]1C2(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 "136.125200510"
}
},
count {
heavy-atom 10,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}