PC-Compounds ::= {
{
id {
id cid 56846683
},
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
25,
28,
27,
29,
5,
6,
8,
11,
12,
9,
10,
7,
30,
31,
13,
32,
33,
14,
34,
35,
11,
15,
12,
16,
17,
18,
19,
20,
36,
37,
38,
21,
39,
22,
40,
23,
41,
24,
42,
25,
43,
26,
44,
23,
45,
24,
46,
47,
48,
27,
27,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 442, 10, -2 },
{ 38, 10, -1 },
{ 318, 10, -2 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 96162, 10, -4 },
{ 89962, 10, -4 },
{ 83762, 10, -4 }
},
y {
{ 7673, 10, -4 },
{ 27673, 10, -4 },
{ -7327, 10, -4 },
{ -37327, 10, -4 },
{ -17327, 10, -4 },
{ -2327, 10, -4 },
{ 7673, 10, -4 },
{ -2327, 10, -4 },
{ -22327, 10, -4 },
{ -22327, 10, -4 },
{ -32327, 10, -4 },
{ -32327, 10, -4 },
{ 12673, 10, -4 },
{ 7673, 10, -4 },
{ -1698, 10, -3 },
{ -1698, 10, -3 },
{ -37673, 10, -4 },
{ -37673, 10, -4 },
{ 7673, 10, -4 },
{ 22673, 10, -4 },
{ -22118, 10, -4 },
{ -22118, 10, -4 },
{ -32535, 10, -4 },
{ -32535, 10, -4 },
{ 12673, 10, -4 },
{ 27673, 10, -4 },
{ 22673, 10, -4 },
{ 12673, 10, -4 },
{ 37673, 10, -4 },
{ -8153, 10, -4 },
{ -125, 10, -3 },
{ 13499, 10, -4 },
{ 6597, 10, -4 },
{ -125, 10, -3 },
{ -8153, 10, -4 },
{ 7673, 10, -4 },
{ 13873, 10, -4 },
{ 7673, 10, -4 },
{ -1078, 10, -3 },
{ -1078, 10, -3 },
{ -43873, 10, -4 },
{ -43873, 10, -4 },
{ 1473, 10, -4 },
{ 25773, 10, -4 },
{ -18998, 10, -4 },
{ -18998, 10, -4 },
{ -35656, 10, -4 },
{ -35656, 10, -4 },
{ 33873, 10, -4 },
{ 7304, 10, -4 },
{ 15773, 10, -4 },
{ 18043, 10, -4 },
{ 37673, 10, -4 },
{ 43873, 10, -4 },
{ 37673, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
9,
9,
10,
10,
11,
12,
13,
13,
15,
16,
17,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
11,
12,
9,
10,
11,
15,
12,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
23,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 479, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B1FC00001E00000000000C0CC19E0632C6F3081400A003246244008288202122
200898203EEC980D26E2C4F1DB84342A64C011CAE80790D0F20E20000100000240004000020000
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-acridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-9-acridinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylacri
din-9-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylacridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-acridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acridin-9-yl-ethyl-homoveratryl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H26N2O2/c1-4-27(16-15-18-13-14-23(28-2)24(17-1
8)29-3)25-19-9-5-7-11-21(19)26-22-12-8-6-10-20(22)25/h5-14,17H,4,15-16H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYZDFXLIBZVOGH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "386.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CCC1=CC(=C(C=C1)OC)OC)C2=C3C=CC=CC3=NC4=CC=CC=C42"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CCC1=CC(=C(C=C1)OC)OC)C2=C3C=CC=CC3=NC4=CC=CC=C42"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "386.199428076"
}
},
count {
heavy-atom 29,
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
}
}
}