PC-Compounds ::= {
{
id {
id cid 12423543
},
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14
},
aid2 {
8,
9,
10,
14,
15,
7,
8,
11,
16,
9,
12,
17,
10,
14,
10,
15,
18,
13,
19,
20,
13,
21,
22,
23,
24,
15
},
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 6,
above 7,
top 11,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 12,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 7,
below 15,
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 },
{ 40035, 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 },
{ 50209, 10, -4 },
{ 24244, 10, -4 },
{ 32534, 10, -4 },
{ 23152, 10, -4 },
{ 16624, 10, -4 },
{ 14251, 10, -4 },
{ 17088, 10, -4 }
},
y {
{ -16858, 10, -4 },
{ 1212, 10, -3 },
{ 20947, 10, -4 },
{ -20947, 10, -4 },
{ 2372, 10, -4 },
{ -13119, 10, -4 },
{ -3722, 10, -4 },
{ -7199, 10, -4 },
{ 2461, 10, -4 },
{ 12287, 10, -4 },
{ -19219, 10, -4 },
{ -4095, 10, -4 },
{ -13653, 10, -4 },
{ -12287, 10, -4 },
{ -2628, 10, -4 },
{ -21106, 10, -4 },
{ 4266, 10, -4 },
{ 15702, 10, -4 },
{ -23962, 10, -4 },
{ -23687, 10, -4 },
{ 2091, 10, -4 },
{ -3027, 10, -4 },
{ -11332, 10, -4 },
{ -19126, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9
},
aid2 {
16,
17,
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 { 333, 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
00000000180000000000001802000000000D038000400000000000008000004000000000002000
000008400002080000020100000000000080000800030080C00E80000000000000000000000000
000001100048800200'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2R,6S,7R)-1,7,8,9,10-pentachlorotricyclo[5.2.1.02,6]de
c-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 "(1S,2R,6S,7R)-1,7,8,9,10-pentachlorotricyclo[5.2.1.02,6]de
c-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 "(1S,2R,6S,7R)-1,7,8,9,10-penta
chlorotricyclo[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 "(1S,2R,6S,7R)-1,7,8,9,10-pentachlorotricyclo[5.2.1.02,6]de
c-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 "(1S,2R,6S,7R)-1,7,8,9,10-pentakis(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 "(1S,2R,6S,7R)-1,7,8,9,10-pentachlorotricyclo[5.2.1.02,6]de
c-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/C10H9Cl5/c11-6-7(12)10(15)5-3-1-2-4(5)9(6,14)8(10
)13/h4-5,8H,1-3H2/t4-,5+,8?,9-,10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZDCUMNFKBZRQCZ-CUAQMAQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.911739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H9Cl5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "306.4"
},
{
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(C(C2(C(=C3Cl)Cl)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)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 "303.914689"
}
},
count {
heavy-atom 15,
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
}
}
}