PC-Compounds ::= {
{
id {
id cid 11243996
},
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 {
s,
s,
s,
s,
p,
p,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16
},
aid2 {
5,
6,
5,
6,
5,
6,
8,
9,
8,
9,
10,
11,
12,
13,
14,
15,
17,
16,
18,
15,
19,
16,
20,
21,
22
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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 {
{ 7185, 10, -3 },
{ 53083, 10, -4 },
{ 63037, 10, -4 },
{ 55273, 10, -4 },
{ 60449, 10, -4 },
{ 57861, 10, -4 },
{ 3736, 10, -3 },
{ 40117, 10, -4 },
{ 4565, 10, -3 },
{ 27293, 10, -4 },
{ 32997, 10, -4 },
{ 45084, 10, -4 },
{ 2, 10, 0 },
{ 27122, 10, -4 },
{ 22871, 10, -4 },
{ 35758, 10, -4 },
{ 34775, 10, -4 },
{ 50264, 10, -4 },
{ 1399, 10, -3 },
{ 21627, 10, -4 },
{ 18582, 10, -4 },
{ 35349, 10, -4 }
},
y {
{ 2193, 10, -4 },
{ 21591, 10, -4 },
{ 21424, 10, -4 },
{ -7554, 10, -4 },
{ 11764, 10, -4 },
{ 2105, 10, -4 },
{ -96, 10, -3 },
{ 8653, 10, -4 },
{ -6551, 10, -4 },
{ -3635, 10, -4 },
{ 16257, 10, -4 },
{ -16952, 10, -4 },
{ 3802, 10, -4 },
{ -15766, 10, -4 },
{ 13815, 10, -4 },
{ -21591, 10, -4 },
{ 22196, 10, -4 },
{ -2036, 10, -3 },
{ 2279, 10, -4 },
{ -18638, 10, -4 },
{ 18291, 10, -4 },
{ -27777, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
7,
8,
9,
10,
10,
11,
12,
13,
14
},
aid2 {
8,
9,
10,
11,
12,
13,
14,
15,
16,
15,
16
}
}
}
}
}
},
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 { 381, 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 4
},
{
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 '00000371807000037000000000000000000000004800000000003468
81000000000000D15000001808000000000C008018003000C00000008002204200000200002000
000888000000880820228011108020002080000888070080800E80000000001000000000000000
200000000000000000'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 "2,4-dithioxo-3,14-dithia-2lambda5,4lambda5-diphosphatetrac
yclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
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 "2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-dipho
sphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
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 "2,4-bis(sulfanylidene)-3,14-dithia-2λ5,4
λ5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
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 "2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-dipho
sphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
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 "2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-dipho
sphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
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 "2,4-dithioxo-3,14-dithia-2lambda5,4lambda5-diphosphatetrac
yclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H6P2S4/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14,1
5-11)16-11/h1-6H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NYHOAPMWYNAQJE-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 { 55, 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 "315.88275888"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H6P2S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C3C(=C1)P4(=S)SP(=S)(C3=CC=C2)S4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C3C(=C1)P4(=S)SP(=S)(C3=CC=C2)S4"
},
{
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 { 115, 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 "315.88275888"
}
},
count {
heavy-atom 16,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}