PC-Compounds ::= {
{
id {
id cid 656612
},
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,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
element {
cl,
cl,
f,
f,
f,
f,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
17,
17,
17,
18,
18,
19,
20,
21,
22,
23
},
aid2 {
16,
16,
19,
20,
21,
22,
15,
17,
15,
10,
11,
12,
13,
11,
15,
24,
14,
25,
26,
27,
28,
29,
30,
31,
16,
32,
18,
33,
34,
19,
20,
22,
21,
23,
23,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 14,
below 25,
parity clockwise,
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,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 59641, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 68301, 10, -4 },
{ 50981, 10, -4 },
{ 73301, 10, -4 },
{ 45981, 10, -4 },
{ 81962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 56246, 10, -4 },
{ 63036, 10, -4 },
{ 71401, 10, -4 },
{ 73671, 10, -4 },
{ 65201, 10, -4 },
{ 54081, 10, -4 },
{ 45611, 10, -4 },
{ 47881, 10, -4 },
{ 73301, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 2817, 10, -3 },
{ 1317, 10, -3 },
{ -1183, 10, -3 },
{ -1183, 10, -3 },
{ -3183, 10, -3 },
{ -3183, 10, -3 },
{ 317, 10, -3 },
{ 1817, 10, -3 },
{ 2683, 10, -3 },
{ 1817, 10, -3 },
{ 1817, 10, -3 },
{ 3183, 10, -3 },
{ 3183, 10, -3 },
{ 1317, 10, -3 },
{ 1317, 10, -3 },
{ 1817, 10, -3 },
{ -183, 10, -3 },
{ -1183, 10, -3 },
{ -1683, 10, -3 },
{ -1683, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ -3183, 10, -3 },
{ 12181, 10, -4 },
{ 12181, 10, -4 },
{ 26461, 10, -4 },
{ 3493, 10, -3 },
{ 372, 10, -2 },
{ 372, 10, -2 },
{ 3493, 10, -3 },
{ 26461, 10, -4 },
{ 697, 10, -3 },
{ 3996, 10, -4 },
{ -2907, 10, -4 },
{ -3803, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
18,
18,
19,
20,
21,
22
},
aid2 {
15,
14,
19,
20,
22,
21,
23,
23
}
}
}
}
}
},
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 { 482, 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 6
},
{
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 5
},
{
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 '00000371C07031C00600000000000000000018000000000000003000
00000000000000010000001B02000000000F02A0988A320880000400880220D208000200002000
0000880100088808263280301882300024C00108A80788C0200F80000000000000000000000000
000000000000000000'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 "(2,3,5,6-tetrafluorophenyl)methyl
(1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate"
},
{
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 "(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-cyclopropan
ecarboxylic acid (2,3,5,6-tetrafluorophenyl)methyl ester"
},
{
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 "(2,3,5,6-tetrafluorophenyl)methyl
(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carb
oxylate"
},
{
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 "(2,3,5,6-tetrafluorophenyl)methyl
(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate"
},
{
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 "[2,3,5,6-tetrakis(fluoranyl)phenyl]methyl
(1R,3S)-3-[2,2-bis(chloranyl)ethenyl]-2,2-dimethyl-cyclopropane-1-carboxylate"
},
{
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 "(1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecar
boxylic acid (2,3,5,6-tetrafluorobenzyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23
-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DDVNRFNDOPPVQJ-HQJQHLMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.0150477"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H12Cl2F4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "371.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C"
},
{
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 { 263, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.0150477"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}