PC-Compounds ::= {
{
id {
id cid 299
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
element {
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19
},
aid2 {
12,
13,
14,
15,
16,
17,
18,
19,
20,
20,
21,
14,
16,
18,
15,
17,
19,
17,
19,
16,
18,
20,
20,
21,
21
},
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
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 14,
bottom 16,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 17,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 17,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 18,
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
},
conformers {
{
x {
{ 41725, 10, -4 },
{ 34337, 10, -4 },
{ 48067, 10, -4 },
{ 27809, 10, -4 },
{ 24026, 10, -4 },
{ 24815, 10, -4 },
{ 53444, 10, -4 },
{ 52065, 10, -4 },
{ 2, 10, 0 },
{ 2042, 10, -3 },
{ 57258, 10, -4 },
{ 39588, 10, -4 },
{ 36585, 10, -4 },
{ 39459, 10, -4 },
{ 36858, 10, -4 },
{ 31982, 10, -4 },
{ 31797, 10, -4 },
{ 44464, 10, -4 },
{ 44247, 10, -4 },
{ 29188, 10, -4 },
{ 47258, 10, -4 }
},
y {
{ -24222, 10, -4 },
{ 24222, 10, -4 },
{ -3062, 10, -4 },
{ -6227, 10, -4 },
{ -15636, 10, -4 },
{ 13975, 10, -4 },
{ -11246, 10, -4 },
{ 15925, 10, -4 },
{ -453, 10, -3 },
{ 4227, 10, -4 },
{ 991, 10, -4 },
{ -14453, 10, -4 },
{ 14478, 10, -4 },
{ 2027, 10, -4 },
{ -197, 10, -3 },
{ -9577, 10, -4 },
{ 6816, 10, -4 },
{ -6846, 10, -4 },
{ 9689, 10, -4 },
{ -582, 10, -4 },
{ 1024, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
12,
13,
14,
15
},
aid2 {
1,
2,
12,
13
}
}
}
}
}
},
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 { 631, 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 1
},
{
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 '000003710070200007800000000000000000000060C183060C000000
00000000000000000000000A02000000000C060080800000000000000800801000000000000000
000000410002004000120100000000000000000000010888C08E80000000000000008800244001
220009100048800200'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 "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9
.04,8]decan-5-one"
},
{
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 "1,2,3,4,6,7,8,9,10,10-decachloro-5-pentacyclo[5.3.0.02,6.0
3,9.04,8]decanone"
},
{
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 "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6
.03,9.04,8]decan-5-one"
},
{
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 "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9
.04,8]decan-5-one"
},
{
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 "1,2,3,4,6,7,8,9,10,10-decakis(chloranyl)pentacyclo[5.3.0.0
2,6.03,9.04,8]decan-5-one"
},
{
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 "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9
.04,8]decan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)
7(3,16)9(6,18)10(8,19)20"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LHHGDZSESBACKH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "489.677541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10Cl10O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)C
l)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(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)C
l)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 { 171, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "485.683442"
}
},
count {
heavy-atom 21,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}