PC-Compounds ::= {
{
id {
id cid 70734981
},
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,
7,
7,
8,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
21,
24,
23,
25,
7,
18,
19,
6,
9,
6,
7,
10,
11,
26,
27,
9,
10,
13,
12,
28,
14,
16,
15,
20,
17,
29,
21,
30,
17,
31,
22,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
23,
23,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 29176, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 75741, 10, -4 },
{ 7801, 10, -3 },
{ 69541, 10, -4 },
{ 58421, 10, -4 },
{ 49951, 10, -4 },
{ 52221, 10, -4 },
{ 22977, 10, -4 },
{ 29248, 10, -4 },
{ 35376, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 86671, 10, -4 },
{ 84401, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -2847, 10, -4 },
{ 17847, 10, -4 },
{ -125, 10, -2 },
{ 2292, 10, -4 },
{ 25, 10, -2 },
{ 12708, 10, -4 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -12846, 10, -4 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 237, 10, -2 },
{ 24046, 10, -4 },
{ -156, 10, -2 },
{ -829, 10, -4 },
{ 87, 10, -2 },
{ 15829, 10, -4 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ -12918, 10, -4 },
{ -19046, 10, -4 },
{ -12774, 10, -4 },
{ 6, 10, -2 },
{ -37869, 10, -4 },
{ -356, 10, -2 },
{ -27131, 10, -4 },
{ -17869, 10, -4 },
{ -94, 10, -2 },
{ -7131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
8,
8,
9,
11,
11,
12,
13,
14,
15,
16,
21,
22
},
aid2 {
6,
9,
6,
10,
9,
10,
13,
12,
14,
16,
15,
17,
21,
17,
22,
23,
23
}
}
}
}
}
},
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 { 417, 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 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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CC19E0632C6F3081400A003246244008288202120
200898202ECC980D26E2C4F19B84302A64C011CAE807B0D0F30E20000300000240004000060000
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 "1-[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolyl]-N,N-dimeth
yl-methanamine"
},
{
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 "1-[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]-N,N-dime
thylmethanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]-N
,N-dimethylmethanamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]-N,N-dime
thylmethanamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-(3,4-dimethoxyphenyl)-8-methyl-quinolin-3-yl]-N,N-dim
ethyl-methanamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolyl]methyl-dimeth
yl-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/c1-14-7-6-8-15-11-17(13-23(2)3)21(22-2
0(14)15)16-9-10-18(24-4)19(12-16)25-5/h6-12H,13H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PRZNTZICOZXAIW-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 { 4, 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 "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=C(C(=N2)C3=CC(=C(C=C3)OC)OC)CN(C)C"
},
{
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=C(C(=N2)C3=CC(=C(C=C3)OC)OC)CN(C)C"
},
{
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
}
}
}