PC-Compounds ::= {
{
id {
id cid 23350312
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
element {
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
12,
12,
13,
15
},
aid2 {
10,
11,
13,
14,
15,
16,
8,
10,
11,
17,
12,
13,
18,
10,
12,
15,
19,
20,
14,
16,
21,
22,
14,
16
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 12,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 15,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 7,
bottom 9,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 14,
below 16,
parity any,
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
},
conformers {
{
x {
{ 40871, 10, -4 },
{ 56194, 10, -4 },
{ 27226, 10, -4 },
{ 48982, 10, -4 },
{ 2, 10, 0 },
{ 38319, 10, -4 },
{ 38104, 10, -4 },
{ 30014, 10, -4 },
{ 25066, 10, -4 },
{ 35007, 10, -4 },
{ 46194, 10, -4 },
{ 21987, 10, -4 },
{ 33104, 10, -4 },
{ 43104, 10, -4 },
{ 28103, 10, -4 },
{ 36197, 10, -4 },
{ 43115, 10, -4 },
{ 23137, 10, -4 },
{ 2007, 10, -3 },
{ 32185, 10, -4 },
{ 18876, 10, -4 },
{ 16326, 10, -4 }
},
y {
{ -20513, 10, -4 },
{ 2835, 10, -4 },
{ 20513, 10, -4 },
{ 20513, 10, -4 },
{ 2981, 10, -4 },
{ 12761, 10, -4 },
{ -2966, 10, -4 },
{ 2912, 10, -4 },
{ -12404, 10, -4 },
{ -12412, 10, -4 },
{ 2912, 10, -4 },
{ -2952, 10, -4 },
{ 12422, 10, -4 },
{ 12422, 10, -4 },
{ -2879, 10, -4 },
{ 2988, 10, -4 },
{ -6617, 10, -4 },
{ 7908, 10, -4 },
{ -1928, 10, -3 },
{ -17933, 10, -4 },
{ 2411, 10, -4 },
{ -5482, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wavy,
wavy
},
aid1 {
7,
8,
9,
10,
11
},
aid2 {
10,
18,
19,
1,
7
}
}
}
}
}
},
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 { 439, 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 '00000371807000000700000000000000000000000001820000002000
00000000100000000000001802000000000D038000400000000000008000004000000000002000
000008400002080000020100000000000080000800030080C00E80000000000000000000000000
000001100008800000'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 "(1S,7S)-2,3,4,5,6,9-hexachlorotricyclo[5.2.1.04,8]deca-2,5
-diene"
},
{
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 "(1S,7S)-2,3,4,5,6,9-hexachlorotricyclo[5.2.1.04,8]deca-2,5
-diene"
},
{
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 "(1S,7S)-2,3,4,5,6,9-hexachlorotricyclo[5.2.1
.04,8]deca-2,5-diene"
},
{
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 "(1S,7S)-2,3,4,5,6,9-hexachlorotricyclo[5.2.1.04,8]deca-2,5
-diene"
},
{
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 "(1S,7S)-2,3,4,5,6,9-hexakis(chloranyl)tricyclo[5.2.1.04,8]
deca-2,5-diene"
},
{
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 "(1S,7S)-2,3,4,5,6,9-hexachlorotricyclo[5.2.1.04,8]deca-2,5
-diene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H6Cl6/c11-5-3-1-2-4(5)10(16,8(14)6(2)12)9(15)7
(3)13/h2-5H,1H2/t2-,3-,4?,5?,10?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OSFPUJNCRLXHDW-ZXJZFAKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "337.857116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H6Cl6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C3C(C1C(=C(C3(C(=C2Cl)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 "C1[C@H]2C3C([C@H]1C(=C(C3(C(=C2Cl)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 "335.860066"
}
},
count {
heavy-atom 16,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}