PC-Compounds ::= {
{
id {
id cid 28783409
},
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
},
element {
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
25,
25
},
aid2 {
7,
9,
13,
8,
11,
30,
7,
18,
21,
24,
22,
24,
7,
8,
12,
26,
27,
10,
28,
29,
16,
17,
14,
31,
32,
15,
33,
34,
35,
36,
21,
22,
18,
37,
19,
38,
20,
39,
40,
23,
41,
23,
42,
43,
44,
45,
25,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
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,
47,
48
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 63301, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 75252, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 89282, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 237, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 306, 10, -2 },
{ 2869, 10, -4 },
{ -56, 10, -2 },
{ -7869, 10, -4 },
{ 387, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -387, 10, -2 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
10,
10,
12,
14,
14,
15,
16,
17,
19,
20
},
aid2 {
7,
18,
21,
24,
22,
24,
7,
12,
16,
17,
15,
21,
22,
18,
19,
20,
23,
23
}
}
}
}
}
},
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 { 363, 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 5
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B80000000000000000000000000000000000000003C58
8000000000000001F000001C00100000000C00C11B043FB097C81000A002326764008280293102
A009D8A03864988828E2C0D9D1842408688002C8C8271080000E00000000000000000000000000
000000000000000000'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 "N-benzyl-N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]
methyl]pyridin-2-amine"
},
{
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 "N-methyl-3-[[(2-methyl-5-pyrimidinyl)methylamino]methyl]-N
-(phenylmethyl)-2-pyridinamine"
},
{
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 "N-benzyl-N-methyl-3-[[(2-methylpyrimidin-5-y
l)methylamino]methyl]pyridin-2-amine"
},
{
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 "N-benzyl-N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]
methyl]pyridin-2-amine"
},
{
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 "N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]-N
-(phenylmethyl)pyridin-2-amine"
},
{
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 "benzyl-methyl-[3-[[(2-methylpyrimidin-5-yl)methylamino]met
hyl]-2-pyridyl]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/C20H23N5/c1-16-23-12-18(13-24-16)11-21-14-19-9-6-
10-22-20(19)25(2)15-17-7-4-3-5-8-17/h3-10,12-13,21H,11,14-15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UDPYBECZZNGJCC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "333.19534575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC=C(C=N1)CNCC2=C(N=CC=C2)N(C)CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC=C(C=N1)CNCC2=C(N=CC=C2)N(C)CC3=CC=CC=C3"
},
{
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 { 539, 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 "333.19534575"
}
},
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
}
}
}