PC-Compounds ::= {
{
id {
id cid 62101310
},
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
},
element {
o,
o,
n,
n,
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,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
10,
20,
7,
5,
6,
7,
9,
35,
36,
9,
11,
12,
22,
23,
8,
10,
13,
14,
16,
15,
24,
25,
26,
27,
18,
28,
17,
29,
17,
30,
19,
31,
32,
19,
33,
34,
21,
37,
38,
39,
40,
41
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 5672, 10, -3 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 82891, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ -144, 10, -2 },
{ 125, 10, -2 },
{ 187, 10, -2 },
{ 125, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -387, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ -156, 10, -2 },
{ -63, 10, -2 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
10,
11,
13,
14,
15,
16,
18
},
aid2 {
9,
11,
10,
13,
14,
16,
15,
18,
17,
17,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 335, 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 1
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
00000000000000014000001E00100000000C0CE1980632C6834004008802255250008208002522
000888010E7CC80C6636C4B59B963968E6F611C8E98798C8208E00000000000800200000000000
100040000000000000'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-(2-aminophenyl)-2-ethoxy-N-ethyl-benzamide"
},
{
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-(2-aminophenyl)-2-ethoxy-N-ethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-aminophenyl)-2-ethoxy-N-ethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-aminophenyl)-2-ethoxy-N-ethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-aminophenyl)-2-ethoxy-N-ethyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-aminophenyl)-2-ethoxy-N-ethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H20N2O2/c1-3-19(15-11-7-6-10-14(15)18)17(20)13
-9-5-8-12-16(13)21-4-2/h5-12H,3-4,18H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UZDQZOIGMRURTD-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.152477885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H20N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(C1=CC=CC=C1N)C(=O)C2=CC=CC=C2OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(C1=CC=CC=C1N)C(=O)C2=CC=CC=C2OCC"
},
{
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 { 556, 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 "284.152477885"
}
},
count {
heavy-atom 21,
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
}
}
}