PC-Compounds ::= {
{
id {
id cid 62344
},
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
},
element {
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
6,
7,
9,
17,
18,
10,
19,
20,
6,
8,
13,
7,
8,
14,
11,
12,
21,
11,
15,
12,
16,
22,
23,
15,
24,
16,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 99282, 10, -4 },
{ 2868, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 90641, 10, -4 },
{ 3732, 10, -3 },
{ 8158, 10, -3 },
{ 46381, 10, -4 },
{ 8158, 10, -3 },
{ 46381, 10, -4 },
{ 90641, 10, -4 },
{ 3732, 10, -3 },
{ 107961, 10, -4 },
{ 99243, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 63981, 10, -4 },
{ 81509, 10, -4 },
{ 46453, 10, -4 },
{ 81509, 10, -4 },
{ 46453, 10, -4 },
{ 95998, 10, -4 },
{ 31963, 10, -4 },
{ 104882, 10, -4 },
{ 113343, 10, -4 },
{ 111041, 10, -4 },
{ 105443, 10, -4 },
{ 9922, 10, -3 },
{ 93044, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ 5053, 10, -4 },
{ 5294, 10, -4 },
{ 5294, 10, -4 },
{ -9947, 10, -4 },
{ -9947, 10, -4 },
{ 53, 10, -4 },
{ 53, 10, -4 },
{ -14947, 10, -4 },
{ 261, 10, -4 },
{ 261, 10, -4 },
{ 5399, 10, -4 },
{ 5399, 10, -4 },
{ -15294, 10, -4 },
{ -15294, 10, -4 },
{ -10156, 10, -4 },
{ -10156, 10, -4 },
{ 328, 10, -4 },
{ 15294, 10, -4 },
{ 328, 10, -4 },
{ 15294, 10, -4 },
{ -21147, 10, -4 },
{ 11599, 10, -4 },
{ 11599, 10, -4 },
{ -21494, 10, -4 },
{ -21494, 10, -4 },
{ -13276, 10, -4 },
{ -13276, 10, -4 },
{ -5054, 10, -4 },
{ -2752, 10, -4 },
{ 5709, 10, -4 },
{ 15318, 10, -4 },
{ 21494, 10, -4 },
{ 1527, 10, -3 },
{ 5709, 10, -4 },
{ -2752, 10, -4 },
{ -5054, 10, -4 },
{ 1527, 10, -3 },
{ 21494, 10, -4 },
{ 15318, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
4,
5,
5,
5,
6,
7,
9,
9,
10,
10,
13,
14
},
aid2 {
6,
7,
6,
8,
13,
7,
8,
14,
11,
12,
11,
15,
12,
16,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 298, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07B00000000000000000000000000000000000000003C60
80000000000000B1FC00001C00000000000C08811E0432C0F3081000A003246244008280202102
200898203864980820E2C0D1D1842408608000C8C8071080C00E08000000040200001000000008
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3,N3,N6,N6-tetramethylacridine-3,6-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3,N3,N6,N6-tetramethylacridine-3,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-N,3-N,6-N,6-N-tetramethylacr
idine-3,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3,N3,N6,N6-tetramethylacridine-3,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[6-(dimethylamino)acridin-3-yl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-
17(13)18-16(12)10-14/h5-11H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPKHZNPWBDQZCN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "265.157897619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H19N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "265.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 194, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "265.157897619"
}
},
count {
heavy-atom 20,
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
}
}
}