PC-Compounds ::= {
{
id {
id cid 71312615
},
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
},
element {
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
17
},
aid2 {
11,
12,
13,
13,
16,
16,
17,
18,
10,
11,
14,
19,
12,
15,
20,
13,
17,
13,
18,
16,
21,
22,
16,
23,
24,
18
},
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,
double
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 15,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 10,
below 18,
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
},
conformers {
{
x {
{ 56837, 10, -4 },
{ 64602, 10, -4 },
{ 55693, 10, -4 },
{ 45512, 10, -4 },
{ 24021, 10, -4 },
{ 2, 10, 0 },
{ 78415, 10, -4 },
{ 84663, 10, -4 },
{ 45698, 10, -4 },
{ 42278, 10, -4 },
{ 59426, 10, -4 },
{ 62014, 10, -4 },
{ 54648, 10, -4 },
{ 37849, 10, -4 },
{ 32344, 10, -4 },
{ 29613, 10, -4 },
{ 73415, 10, -4 },
{ 76003, 10, -4 },
{ 48854, 10, -4 },
{ 41226, 10, -4 },
{ 33857, 10, -4 },
{ 42147, 10, -4 },
{ 32764, 10, -4 },
{ 26237, 10, -4 }
},
y {
{ -17002, 10, -4 },
{ 11975, 10, -4 },
{ 22088, 10, -4 },
{ 1621, 10, -3 },
{ -22088, 10, -4 },
{ -11041, 10, -4 },
{ -21092, 10, -4 },
{ 2228, 10, -4 },
{ -13263, 10, -4 },
{ -3866, 10, -4 },
{ -7343, 10, -4 },
{ 2316, 10, -4 },
{ 12142, 10, -4 },
{ -19363, 10, -4 },
{ -4239, 10, -4 },
{ -13797, 10, -4 },
{ -12431, 10, -4 },
{ -2772, 10, -4 },
{ -186, 10, -2 },
{ 2244, 10, -4 },
{ -24107, 10, -4 },
{ -23832, 10, -4 },
{ 1947, 10, -4 },
{ -3171, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wedge-down
},
aid1 {
9,
10,
11,
12
},
aid2 {
14,
15,
1,
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 { 431, 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 '00000371807000000780000000000000000000000001830400002000
00000000180000000000001802000000000D028000800000000000008000004000000000002000
000008400002080000020100000000000080000800030080C00E80000000000000000000000000
000001100048800200'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,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de
c-8-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,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de
c-8-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,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo
[5.2.1.02,6]dec-8-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,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de
c-8-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,7S)-1,4,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1
.02,6]dec-8-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,7S)-1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]de
c-8-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/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15
)10(9,17)18/h3-4H,1-2H2/t3?,4?,8-,9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JBZJEPYXXVKOKF-BATNPBMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 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 "409.791872"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H6Cl8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(CC1(Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl"
},
{
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 "405.797772"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}