PC-Compounds ::= {
{
id {
id cid 1167408
},
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
},
element {
cl,
cl,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
21,
25,
14,
15,
20,
7,
13,
14,
13,
18,
8,
9,
26,
10,
27,
28,
11,
29,
30,
12,
31,
32,
12,
33,
34,
35,
36,
16,
15,
37,
38,
17,
39,
19,
40,
19,
41,
42,
21,
22,
23,
24,
43,
25,
44,
25,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
44,
45
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -15, 10, -1 },
{ -45, 10, -1 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ 219, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ -31, 10, -2 },
{ -112, 10, -2 },
{ 131, 10, -2 },
{ -31, 10, -2 },
{ -169, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
13,
16,
17,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
13,
18,
16,
17,
19,
19,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 432, 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 3
},
{
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 5
},
{
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 '00000371E07B30000600000000000000000000000000000000003C60
8000000000000001C000001E0200000000082EE192263DB693081400A800337774028288293127
6009D8207E6F988E26E3C5BB9F873828ECC713D8E8279040000000200000008008000040000001
001000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-2-(2,4-dichlorophenoxy)-N-(2-pyridyl)acetamide"
},
{
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 "N-cyclohexyl-2-(2,4-dichlorophenoxy)-N-(2-pyridinyl)acetam
ide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-2-(2,4-dichlorophenoxy)-N-pyrid
in-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-2-(2,4-dichlorophenoxy)-N-pyridin-2-ylacetami
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2,4-bis(chloranyl)phenoxy]-N-cyclohexyl-N-pyridin-2-yl-
ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-2-(2,4-dichlorophenoxy)-N-(2-pyridyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H20Cl2N2O2/c20-14-9-10-17(16(21)12-14)25-13-19
(24)23(15-6-2-1-3-7-15)18-8-4-5-11-22-18/h4-5,8-12,15H,1-3,6-7,13H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XUUHFXRGXQPVCG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 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 "378.0901833"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H20Cl2N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(CC1)N(C2=CC=CC=N2)C(=O)COC3=C(C=C(C=C3)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(CC1)N(C2=CC=CC=N2)C(=O)COC3=C(C=C(C=C3)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 { 424, 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 "378.0901833"
}
},
count {
heavy-atom 25,
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
}
}
}