PC-Compounds ::= {
{
id {
id cid 48132
},
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,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
element {
br,
br,
br,
br,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
16,
16,
16,
15,
17,
15,
22,
25,
19,
10,
11,
13,
14,
11,
12,
31,
15,
32,
16,
33,
34,
35,
36,
37,
38,
39,
18,
19,
40,
20,
21,
22,
41,
23,
42,
24,
24,
43,
44,
26,
27,
28,
45,
29,
46,
30,
47,
30,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 18,
bottom 19,
below 40,
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,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 59641, 10, -4 },
{ 85622, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 73301, 10, -4 },
{ 68301, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 54641, 10, -4 },
{ 76962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 7429, 10, -3 },
{ 64906, 10, -4 },
{ 62932, 10, -4 },
{ 85062, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 },
{ 67101, 10, -4 },
{ 73301, 10, -4 },
{ 79501, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 475, 10, -2 },
{ 525, 10, -2 },
{ 5616, 10, -3 },
{ 3884, 10, -3 },
{ 884, 10, -3 },
{ 2384, 10, -3 },
{ -2616, 10, -3 },
{ 1384, 10, -3 },
{ 2384, 10, -3 },
{ 325, 10, -2 },
{ 2384, 10, -3 },
{ 425, 10, -2 },
{ 2884, 10, -3 },
{ 1384, 10, -3 },
{ 1884, 10, -3 },
{ 475, 10, -2 },
{ 384, 10, -3 },
{ -616, 10, -3 },
{ 884, 10, -3 },
{ -1116, 10, -3 },
{ -1116, 10, -3 },
{ -2116, 10, -3 },
{ -2116, 10, -3 },
{ -2616, 10, -3 },
{ -3616, 10, -3 },
{ -4116, 10, -3 },
{ -4116, 10, -3 },
{ -5116, 10, -3 },
{ -5116, 10, -3 },
{ -5616, 10, -3 },
{ 34105, 10, -4 },
{ 17851, 10, -4 },
{ 394, 10, -2 },
{ 2347, 10, -3 },
{ 3194, 10, -3 },
{ 34209, 10, -4 },
{ 1384, 10, -3 },
{ 764, 10, -3 },
{ 1384, 10, -3 },
{ 1004, 10, -3 },
{ -806, 10, -3 },
{ -806, 10, -3 },
{ -2426, 10, -3 },
{ -3236, 10, -3 },
{ -3806, 10, -3 },
{ -3806, 10, -3 },
{ -5426, 10, -3 },
{ -5426, 10, -3 },
{ -6236, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
17,
18,
18,
20,
21,
22,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
12,
15,
1,
5,
20,
21,
22,
23,
24,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 665, 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 7
},
{
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 '00000371E07A3000001C000000000000000018000000000000003060
00000000000000014000001E0040000001CF14A19802320E80000400980620D208000208002020
000888010608A80CA63284311A823820A4C01108A80FC8C8B00F80000100000000000000020000
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 "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)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)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)-1-cyclopr
opanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)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 "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-
carboxylate"
},
{
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 "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-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 "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-2,2-dimethyl-3-[1,2,2,2-tetrakis(bromanyl)ethyl]cyclopropane-1-carbox
ylate"
},
{
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)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropa
necarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] 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/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)2
0(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-
,17-,18+,19?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YWSCPYYRJXKUDB-KAKFPZCNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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 "664.80575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H19Br4NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "665.0"
},
{
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)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)B
r)Br)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)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)
C(C(Br)(Br)Br)Br)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 { 593, 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 "660.80984"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}