PC-Compounds ::= {
{
id {
id cid 22294696
},
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
},
element {
cl,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14
},
aid2 {
13,
7,
9,
8,
12,
5,
6,
7,
15,
8,
11,
16,
9,
12,
17,
10,
18,
10,
19,
11,
20,
13,
21,
22,
23,
14,
24,
14,
25
},
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,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 11,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 12,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 4,
bottom 10,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 5,
bottom 10,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 6,
bottom 11,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 8,
bottom 13,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 6,
bottom 14,
below 24,
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,
23,
24,
25
},
conformers {
{
x {
{ 58243, 10, -4 },
{ 38492, 10, -4 },
{ 46897, 10, -4 },
{ 45924, 10, -4 },
{ 5329, 10, -3 },
{ 26185, 10, -4 },
{ 50702, 10, -4 },
{ 67279, 10, -4 },
{ 30201, 10, -4 },
{ 64691, 10, -4 },
{ 32958, 10, -4 },
{ 2, 10, 0 },
{ 53328, 10, -4 },
{ 32593, 10, -4 },
{ 47798, 10, -4 },
{ 56984, 10, -4 },
{ 21778, 10, -4 },
{ 5153, 10, -3 },
{ 72778, 10, -4 },
{ 25121, 10, -4 },
{ 70351, 10, -4 },
{ 32907, 10, -4 },
{ 26814, 10, -4 },
{ 13894, 10, -4 },
{ 29946, 10, -4 }
},
y {
{ -25321, 10, -4 },
{ -2821, 10, -4 },
{ -8883, 10, -4 },
{ 25321, 10, -4 },
{ 15495, 10, -4 },
{ 18929, 10, -4 },
{ 5836, 10, -4 },
{ 10407, 10, -4 },
{ 2771, 10, -4 },
{ 748, 10, -4 },
{ 12384, 10, -4 },
{ -877, 10, -4 },
{ -16613, 10, -4 },
{ -17366, 10, -4 },
{ 31231, 10, -4 },
{ 20475, 10, -4 },
{ 2329, 10, -3 },
{ -308, 10, -4 },
{ 13271, 10, -4 },
{ -783, 10, -4 },
{ -1784, 10, -4 },
{ 18584, 10, -4 },
{ 13222, 10, -4 },
{ -1955, 10, -4 },
{ -22973, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
4,
5,
6,
7,
8,
9,
10,
12
},
aid2 {
5,
11,
9,
2,
3,
11,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 366, 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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07030000400000000000000000000000001A20000002448
80000489000000000000001A02000000000D16A080020000000004008000204200000000002000
0000080000020800040201210002100005C000082003C0E0FC0E80000000000000000000000000
00000184000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloro-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tride
c-11-ene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloro-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tride
c-11-ene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloro-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tridec-11-ene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloro-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tride
c-11-ene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloranyl-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tr
idec-11-ene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "11-chloro-5,13-dioxapentacyclo[7.3.1.02,6.03,8.04,10]tride
c-11-ene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H11ClO2/c12-4-2-6-9-5-1-3-7(9)11(14-5)8(4)10(3
)13-6/h2-3,5-11H,1H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FYXKKIWWTBEEIM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "210.0447573"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H11ClO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "210.65"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C3C4C1OC3C5C2OC4C=C5Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C3C4C1OC3C5C2OC4C=C5Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 185, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "210.0447573"
}
},
count {
heavy-atom 14,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}