PC-Compounds ::= {
{
id {
id cid 10512259
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
},
element {
cl,
cl,
o,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 4,
value 14
},
{
aid 5,
value 14
},
{
aid 6,
value 14
},
{
aid 7,
value 14
},
{
aid 8,
value 14
},
{
aid 10,
value 14
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
11,
11,
11
},
aid2 {
5,
10,
9,
5,
6,
9,
7,
8,
12,
10,
13,
10,
14,
11,
15,
16,
17
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 }
},
y {
{ 75, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ 56, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 27869, 10, -4 },
{ 256, 10, -2 },
{ 17131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
8
},
aid2 {
5,
6,
7,
8,
10,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 158, 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 1
},
{
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 1
},
{
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 '00000371807020000600000000000000000000000000000000003000
00000000000000010000001A02000000000C068098203200800000008802A05200000200002405
000888010002C8082032811710802100208000088D870888808E04000000008100000800000001
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-y
l)ethanone"
},
{
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 "1-(2,4-dichloro-1-(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trieny
l)ethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyc
lohexa-1,3,5-trien-1-yl)ethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-y
l)ethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2,4-bis(chloranyl)(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-tri
en-1-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-y
l)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3/i2+
2,3+2,4+2,6+2,7+2,8+2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XMCRWEBERCXJCH-NWGZEHKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "199.9990221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H6Cl2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "200.99"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)C1=C(C=C(C=C1)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)[14C]1=[14C]([14CH]=[14C]([14CH]=[14CH]1)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 { 171, 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 "199.9990221"
}
},
count {
heavy-atom 11,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 6,
covalent-unit 1,
tautomers -1
}
}
}