PC-Compounds ::= {
{
id {
id cid 70138469
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
element {
cl,
cl,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 13,
value -1
},
{
aid 16,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
34,
34,
34,
35,
35,
36,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
43,
44,
47,
47,
47,
48,
48,
48
},
aid2 {
28,
41,
46,
46,
46,
21,
29,
24,
31,
38,
34,
37,
45,
47,
37,
45,
16,
16,
17,
18,
24,
32,
19,
20,
21,
49,
50,
22,
25,
23,
26,
51,
52,
27,
53,
27,
54,
28,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
32,
33,
37,
33,
35,
36,
67,
40,
45,
68,
36,
69,
70,
41,
42,
43,
44,
46,
71,
72,
73,
43,
44,
74,
75,
76,
48,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 34,
above 9,
top 40,
bottom 45,
below 68,
parity any,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 121463, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 53301, 10, -4 },
{ 33301, 10, -4 },
{ 86822, 10, -4 },
{ 121463, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 1732, 10, -3 },
{ 51962, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 104142, 10, -4 },
{ 866, 10, -3 },
{ 104142, 10, -4 },
{ 95482, 10, -4 },
{ 112803, 10, -4 },
{ 95482, 10, -4 },
{ 95482, 10, -4 },
{ 112803, 10, -4 },
{ 95482, 10, -4 },
{ 112803, 10, -4 },
{ 121463, 10, -4 },
{ 86822, 10, -4 },
{ 104142, 10, -4 },
{ 112803, 10, -4 },
{ 86822, 10, -4 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 25981, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 51962, 10, -4 },
{ 89376, 10, -4 },
{ 93362, 10, -4 },
{ 101588, 10, -4 },
{ 97603, 10, -4 },
{ 118172, 10, -4 },
{ 90113, 10, -4 },
{ 124563, 10, -4 },
{ 126832, 10, -4 },
{ 118363, 10, -4 },
{ 89922, 10, -4 },
{ 81452, 10, -4 },
{ 83722, 10, -4 },
{ 104142, 10, -4 },
{ 110682, 10, -4 },
{ 106697, 10, -4 },
{ 93022, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 25981, 10, -4 },
{ 11951, 10, -4 },
{ 29081, 10, -4 },
{ 20611, 10, -4 },
{ 22881, 10, -4 },
{ 29272, 10, -4 },
{ 57331, 10, -4 },
{ 29272, 10, -4 },
{ 54082, 10, -4 },
{ 58067, 10, -4 },
{ 58162, 10, -4 },
{ 51962, 10, -4 },
{ 45762, 10, -4 }
},
y {
{ 856, 10, -2 },
{ 4, 10, 0 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 856, 10, -2 },
{ 656, 10, -2 },
{ 5, 10, 0 },
{ 85, 10, -1 },
{ 11, 10, 0 },
{ 85, 10, -1 },
{ 95, 10, -1 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 656, 10, -2 },
{ 7, 10, 0 },
{ 556, 10, -2 },
{ 706, 10, -2 },
{ 506, 10, -2 },
{ 506, 10, -2 },
{ 806, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ 706, 10, -2 },
{ 556, 10, -2 },
{ 556, 10, -2 },
{ 356, 10, -2 },
{ 806, 10, -2 },
{ 956, 10, -2 },
{ 7, 10, 0 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 95, 10, -1 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 8, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 1 },
{ 1, 10, 0 },
{ 115, 10, -1 },
{ 125, 10, -1 },
{ 71677, 10, -4 },
{ 64774, 10, -4 },
{ 79523, 10, -4 },
{ 86426, 10, -4 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 50231, 10, -4 },
{ 587, 10, -2 },
{ 60969, 10, -4 },
{ 60969, 10, -4 },
{ 587, 10, -2 },
{ 50231, 10, -4 },
{ 294, 10, -2 },
{ 86426, 10, -4 },
{ 79523, 10, -4 },
{ 956, 10, -2 },
{ 1018, 10, -2 },
{ 956, 10, -2 },
{ 681, 10, -2 },
{ 919, 10, -2 },
{ 438, 10, -2 },
{ 519, 10, -2 },
{ 105369, 10, -4 },
{ 1031, 10, -2 },
{ 94631, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 109174, 10, -4 },
{ 116077, 10, -4 },
{ 125, 10, -1 },
{ 1312, 10, -2 },
{ 125, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
19,
20,
22,
23,
30,
30,
31,
31,
32,
34,
35,
38,
38,
39,
39,
41,
42
},
aid2 {
19,
20,
22,
23,
27,
27,
32,
33,
33,
35,
36,
40,
36,
41,
42,
43,
44,
43,
44
}
}
}
}
}
},
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 { 895, 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 12
},
{
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 13
},
{
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 '00000371F07F3D800600000000000000000000000000000000003060
C0000000000000015000001F02040000000C1FE1987632CE83104400890225D25B028208002527
402888014E6FCA4F263BC5B79FC739A8E6C611DAE9C7FAC8708E20400320000208004080064000
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 "2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamid
e;(2-ethoxy-1-methyl-2-oxo-ethyl)
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
},
{
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 "2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamid
e;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
(1-ethoxy-1-oxopropan-2-yl) ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxy
ethyl)acetamide;(1-ethoxy-1-oxopropan-2-yl)
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamid
e;(1-ethoxy-1-oxopropan-2-yl)
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloranyl-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)ethan
amide;(1-ethoxy-1-oxidanylidene-propan-2-yl)
5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamid
e;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid
(2-ethoxy-2-keto-1-methyl-ethyl) 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/C19H15ClF3NO7.C13H18ClNO2/c1-3-29-17(25)10(2)30-1
8(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-10-5-4-6
-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-10H,3H2,1-2H3;4-6H,7-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JOJMORLXYBQKDL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "716.1515205"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H33Cl2F3N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "717.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl"
},
{
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 { 137, 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 "716.1515205"
}
},
count {
heavy-atom 48,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}