PC-Compounds ::= {
{
id {
id cid 56840752
},
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
},
element {
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,
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,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
20,
24,
22,
25,
5,
7,
11,
10,
17,
6,
26,
27,
9,
28,
29,
8,
12,
10,
14,
15,
16,
13,
30,
31,
32,
17,
33,
18,
23,
19,
34,
20,
35,
21,
36,
37,
19,
38,
39,
22,
22,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 29176, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 411, 10, -2 },
{ 32631, 10, -4 },
{ 349, 10, -2 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 6069, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 22977, 10, -4 },
{ 29248, 10, -4 },
{ 35376, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 96162, 10, -4 },
{ 89962, 10, -4 },
{ 83762, 10, -4 }
},
y {
{ 12673, 10, -4 },
{ 32673, 10, -4 },
{ -2327, 10, -4 },
{ -32327, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ -12327, 10, -4 },
{ -17327, 10, -4 },
{ 17673, 10, -4 },
{ -27327, 10, -4 },
{ 2673, 10, -4 },
{ -17327, 10, -4 },
{ -32674, 10, -4 },
{ -1198, 10, -3 },
{ 12673, 10, -4 },
{ 27673, 10, -4 },
{ -27327, 10, -4 },
{ -27535, 10, -4 },
{ -17119, 10, -4 },
{ 17673, 10, -4 },
{ 32673, 10, -4 },
{ 27673, 10, -4 },
{ -42673, 10, -4 },
{ 17673, 10, -4 },
{ 42673, 10, -4 },
{ -3153, 10, -4 },
{ 375, 10, -3 },
{ 18499, 10, -4 },
{ 11596, 10, -4 },
{ 8042, 10, -4 },
{ 5773, 10, -4 },
{ -2696, 10, -4 },
{ -14227, 10, -4 },
{ -5781, 10, -4 },
{ 6473, 10, -4 },
{ 30773, 10, -4 },
{ -30427, 10, -4 },
{ -30656, 10, -4 },
{ -13998, 10, -4 },
{ 38873, 10, -4 },
{ -42745, 10, -4 },
{ -48873, 10, -4 },
{ -42601, 10, -4 },
{ 12304, 10, -4 },
{ 20773, 10, -4 },
{ 23042, 10, -4 },
{ 42673, 10, -4 },
{ 48873, 10, -4 },
{ 42673, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
9,
9,
10,
12,
13,
14,
15,
16,
18,
20,
21
},
aid2 {
10,
17,
8,
12,
10,
14,
15,
16,
13,
17,
18,
19,
20,
21,
19,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 405, 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 4
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CC19E063EC6F3081400A003346744008288203122
2008D8203EEC980D26E2C4F1DB84342A64C011CAE80790D0F20E20000300000240004000060000
048000000000000000'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-(3,4-dimethoxyphenyl)ethyl]-N,8-dimethyl-quinolin-4-a
mine"
},
{
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-(3,4-dimethoxyphenyl)ethyl]-N,8-dimethyl-4-quinolinam
ine"
},
{
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-(3,4-dimethoxyphenyl)ethyl]-N,8-dimethy
lquinolin-4-amine"
},
{
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-(3,4-dimethoxyphenyl)ethyl]-N,8-dimethylquinolin-4-am
ine"
},
{
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-(3,4-dimethoxyphenyl)ethyl]-N,8-dimethyl-quinolin-4-a
mine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "homoveratryl-methyl-(8-methyl-4-quinolyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24N2O2/c1-15-6-5-7-17-18(10-12-22-21(15)17)23
(2)13-11-16-8-9-19(24-3)20(14-16)25-4/h5-10,12,14H,11,13H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GLBIYNPGCQKDNS-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 { 46, 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 "336.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C2C(=CC=C1)C(=CC=N2)N(C)CCC3=CC(=C(C=C3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C2C(=CC=C1)C(=CC=N2)N(C)CCC3=CC(=C(C=C3)OC)OC"
},
{
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 { 346, 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 "336.183778013"
}
},
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
}
}
}