PC-Compounds ::= {
{
id {
id cid 71482719
},
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
},
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,
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,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
20,
25,
24,
26,
5,
10,
13,
8,
9,
6,
7,
8,
11,
9,
12,
14,
15,
16,
17,
18,
27,
19,
28,
29,
30,
31,
21,
32,
22,
33,
20,
34,
23,
35,
21,
36,
22,
37,
24,
38,
39,
24,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 411, 10, -2 },
{ 32631, 10, -4 },
{ 349, 10, -2 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 7801, 10, -3 },
{ 58421, 10, -4 },
{ 49951, 10, -4 },
{ 52221, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 }
},
y {
{ 27673, 10, -4 },
{ 17673, 10, -4 },
{ -2327, 10, -4 },
{ -32327, 10, -4 },
{ -12327, 10, -4 },
{ -17327, 10, -4 },
{ -17327, 10, -4 },
{ -27327, 10, -4 },
{ -27327, 10, -4 },
{ 2673, 10, -4 },
{ -1198, 10, -3 },
{ -1198, 10, -3 },
{ 2673, 10, -4 },
{ -32673, 10, -4 },
{ -32673, 10, -4 },
{ 12673, 10, -4 },
{ -2327, 10, -4 },
{ -17118, 10, -4 },
{ -17118, 10, -4 },
{ 17673, 10, -4 },
{ -27535, 10, -4 },
{ -27535, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ 32673, 10, -4 },
{ 12673, 10, -4 },
{ -578, 10, -3 },
{ -578, 10, -3 },
{ 8043, 10, -4 },
{ 5773, 10, -4 },
{ -2696, 10, -4 },
{ -38873, 10, -4 },
{ -38873, 10, -4 },
{ 15773, 10, -4 },
{ -8527, 10, -4 },
{ -13998, 10, -4 },
{ -13998, 10, -4 },
{ -30656, 10, -4 },
{ -30656, 10, -4 },
{ -427, 10, -4 },
{ 38043, 10, -4 },
{ 35773, 10, -4 },
{ 27304, 10, -4 },
{ 7304, 10, -4 },
{ 9573, 10, -4 },
{ 18043, 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,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
14,
15,
16,
17,
18,
19,
20,
23
},
aid2 {
8,
9,
6,
7,
8,
11,
9,
12,
14,
15,
16,
17,
18,
19,
21,
22,
20,
23,
21,
22,
24,
24
}
}
}
}
}
},
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 { 437, 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 4
},
{
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
C1000000000000B1FC00001E00000000000C0C819E0632C6F3081400A003246244008288202122
200898203EEC980D26E2C4F1DB84342A66C019CAE807B0D0C30E00400002000240000080000400
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-(3,4-dimethoxyphenyl)-N-methyl-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-(3,4-dimethoxyphenyl)-N-methyl-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-(3,4-dimethoxyphenyl)-N-methylacridin-9-am
ine"
},
{
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-(3,4-dimethoxyphenyl)-N-methylacridin-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-(3,4-dimethoxyphenyl)-N-methyl-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-(3,4-dimethoxyphenyl)-methyl-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/C22H20N2O2/c1-24(15-12-13-20(25-2)21(14-15)26-3)2
2-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BRHNZCLBSPAKQC-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 { 52, 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 "344.152477885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=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 "CN(C1=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 "344.152477885"
}
},
count {
heavy-atom 26,
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
}
}
}