PC-Compounds ::= {
{
id {
id cid 21721724
},
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13
},
aid2 {
7,
8,
13,
14,
6,
7,
10,
15,
8,
11,
16,
9,
13,
9,
14,
17,
18,
12,
19,
20,
12,
21,
22,
23,
24,
14
},
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 5,
above 6,
top 10,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 5,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 6,
below 14,
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 {
{ 47225, 10, -4 },
{ 54989, 10, -4 },
{ 68802, 10, -4 },
{ 75051, 10, -4 },
{ 36086, 10, -4 },
{ 32666, 10, -4 },
{ 49813, 10, -4 },
{ 52401, 10, -4 },
{ 45035, 10, -4 },
{ 28237, 10, -4 },
{ 22732, 10, -4 },
{ 2, 10, 0 },
{ 63802, 10, -4 },
{ 6639, 10, -3 },
{ 38993, 10, -4 },
{ 29758, 10, -4 },
{ 48213, 10, -4 },
{ 38904, 10, -4 },
{ 24244, 10, -4 },
{ 32534, 10, -4 },
{ 23152, 10, -4 },
{ 16624, 10, -4 },
{ 14251, 10, -4 },
{ 17088, 10, -4 }
},
y {
{ -12528, 10, -4 },
{ 1645, 10, -3 },
{ -16617, 10, -4 },
{ 6703, 10, -4 },
{ -8789, 10, -4 },
{ 608, 10, -4 },
{ -2868, 10, -4 },
{ 6791, 10, -4 },
{ 16617, 10, -4 },
{ -14888, 10, -4 },
{ 236, 10, -4 },
{ -9323, 10, -4 },
{ -7957, 10, -4 },
{ 1703, 10, -4 },
{ -16776, 10, -4 },
{ 8596, 10, -4 },
{ 2194, 10, -3 },
{ 17536, 10, -4 },
{ -19632, 10, -4 },
{ -19357, 10, -4 },
{ 6421, 10, -4 },
{ 1303, 10, -4 },
{ -7002, 10, -4 },
{ -14796, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8
},
aid2 {
15,
16,
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 307, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07000000700000000000000000000000001830400002000
00000000180000000000001802000000000D028000000000000000008000004000000000002000
000008400002080000020100000000000080000800030080C00E80000000000000000000000000
000001100048800000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrachlorotricyclo[5.2.1.02,6]dec-8
-ene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrachlorotricyclo[5.2.1.02,6]dec-8
-ene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrachl
orotricyclo[5.2.1.02,6]dec-8-ene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrachlorotricyclo[5.2.1.02,6]dec-8
-ene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrakis(chloranyl)tricyclo[5.2.1.02
,6]dec-8-ene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,7S)-1,7,8,9-tetrachlorotricyclo[5.2.1.02,6]dec-8
-ene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H10Cl4/c11-7-8(12)10(14)4-9(7,13)5-2-1-3-6(5)1
0/h5-6H,1-4H2/t5-,6+,9-,10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WXWGDKLKCFHOPP-YUMGAWCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 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 "271.950711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H10Cl4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2C(C1)C3(CC2(C(=C3Cl)Cl)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C[C@@H]2[C@H](C1)[C@]3(C[C@@]2(C(=C3Cl)Cl)Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "269.953661"
}
},
count {
heavy-atom 14,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}