PC-Compounds ::= {
{
id {
id cid 70571135
},
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
},
element {
cl,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 10,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
20,
22,
23,
23,
24,
25,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
22,
27,
27,
27,
15,
19,
21,
28,
26,
30,
21,
26,
12,
12,
14,
14,
17,
21,
16,
17,
18,
18,
26,
31,
32,
22,
23,
24,
25,
27,
24,
25,
33,
34,
35,
29,
36,
37,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 }
},
y {
{ -2817, 10, -3 },
{ -3317, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ -817, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 3183, 10, -3 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 183, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 683, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ 2183, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ 2183, 10, -3 },
{ -2817, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 373, 10, -3 },
{ 373, 10, -3 },
{ -197, 10, -3 },
{ -3437, 10, -3 },
{ -1007, 10, -3 },
{ 2658, 10, -3 },
{ 2658, 10, -3 },
{ 222, 10, -2 },
{ 1373, 10, -3 },
{ 11461, 10, -4 },
{ 16461, 10, -4 },
{ 2493, 10, -3 },
{ 272, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
15,
16,
19,
19,
20,
20,
22,
23
},
aid2 {
14,
17,
16,
17,
18,
18,
22,
23,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 642, 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 10
},
{
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 7
},
{
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 '00000371C07A39800400000000000000000000000000000000003060
00000000000000014000001F02040000000C0EA1983232CE80104400890224D24B008208002425
40288801064FCA0C263B85B79B8239A0E6C01108E9C7FAEE788E20400320000208004080064000
041000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O3-ethyl O1-methyl
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1,3-dicarboxylate"
},
{
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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3
-dicarboxylic acid O3-ethyl ester O1-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-O-ethyl 1-O-methyl
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-O-ethyl 1-O-methyl
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O3-ethyl O1-methyl
5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1,3-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1,
3-dicarboxylic acid O3-ethyl ester O1-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H13ClF3NO7/c1-3-29-17(25)12-8-10(7-11(16(24)28
-2)15(12)23(26)27)30-14-5-4-9(6-13(14)19)18(20,21)22/h4-8H,3H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LXCJVHUDSMTMPZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "447.0332639"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H13ClF3NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C1=CC(=CC(=C1[N+](=O)[O-])C(=O)OC)OC2=C(C=C(C=C2)C
(F)(F)F)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C1=CC(=CC(=C1[N+](=O)[O-])C(=O)OC)OC2=C(C=C(C=C2)C
(F)(F)F)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 { 108, 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 "447.0332639"
}
},
count {
heavy-atom 30,
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
}
}
}