PC-Compounds ::= {
{
id {
id cid 69761809
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
17,
12,
16,
17,
21,
22,
5,
7,
8,
28,
6,
29,
30,
9,
31,
32,
10,
11,
33,
34,
35,
15,
36,
37,
13,
38,
14,
39,
13,
14,
40,
41,
42,
43,
44,
18,
21,
19,
20,
45,
24,
46,
47,
22,
23,
48,
25,
26,
49,
50,
51,
52,
27,
53,
27,
54,
55
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 8,
below 28,
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
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 124603, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 133263, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 93252, 10, -4 },
{ 111267, 10, -4 },
{ 103297, 10, -4 },
{ 111957, 10, -4 },
{ 119928, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 },
{ 128588, 10, -4 },
{ 120617, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 130163, 10, -4 },
{ 138632, 10, -4 },
{ 136363, 10, -4 },
{ 4666, 10, -3 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 2847, 10, -4 },
{ 275, 10, -2 },
{ -17847, 10, -4 },
{ -2292, 10, -4 },
{ -12708, 10, -4 },
{ -206, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 6, 10, -2 },
{ -237, 10, -2 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ 87, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -156, 10, -2 },
{ 9046, 10, -4 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ -24046, 10, -4 },
{ 829, 10, -4 },
{ -15829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
7,
10,
11,
12,
12,
16,
16,
18,
20,
20,
22,
23,
25,
26
},
aid2 {
21,
22,
8,
10,
11,
13,
14,
13,
14,
18,
21,
20,
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 457, 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 2
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000D08C19E043EC0F3081000A803357754008280203112
2008D8213874980860E2C09191942008608400C8C8071080C00E88000000000200001000000000
040000000000000000'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-[4-(1-methylpentyl)phenyl]-N-(3-quinolyl)propanamide"
},
{
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-(4-hexan-2-ylphenyl)-N-(3-quinolinyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-hexan-2-ylphenyl)-N-quinolin-3-ylpropan
amide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-hexan-2-ylphenyl)-N-quinolin-3-ylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-hexan-2-ylphenyl)-N-quinolin-3-yl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(1-methylpentyl)phenyl]-N-(3-quinolyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H28N2O/c1-4-6-9-18(3)19-12-14-21(15-13-19)26(2
4(27)5-2)22-16-20-10-7-8-11-23(20)25-17-22/h7-8,10-18H,4-6,9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IBUQYRSTJWWYQH-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 { 63, 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 "360.220163521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H28N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(C)C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3N=C2)C(=O)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(C)C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3N=C2)C(=O)CC"
},
{
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 { 332, 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 "360.220163521"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}