PC-Compounds ::= {
{
id {
id cid 60167855
},
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,
56,
57,
58,
59,
60,
61
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
13,
16,
44,
11,
13,
15,
26,
27,
11,
20,
30,
32,
7,
9,
10,
33,
8,
12,
11,
14,
34,
35,
36,
37,
38,
39,
17,
40,
15,
19,
41,
20,
18,
42,
43,
19,
45,
21,
22,
46,
47,
24,
48,
25,
49,
24,
25,
28,
50,
51,
52,
53,
54,
55,
56,
57,
29,
30,
31,
58,
59,
32,
60,
61
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92573, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 66592, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -106, 10, -2 },
{ -175, 10, -2 },
{ -237, 10, -2 },
{ -175, 10, -2 },
{ 2869, 10, -4 },
{ 6, 10, -2 },
{ -7869, 10, -4 },
{ -137, 10, -2 },
{ 187, 10, -2 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ 106, 10, -2 },
{ -56, 10, -2 },
{ 106, 10, -2 },
{ 337, 10, -2 },
{ -206, 10, -2 },
{ 37, 10, -2 },
{ -287, 10, -2 },
{ -44, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ 27869, 10, -4 },
{ 194, 10, -2 },
{ 17131, 10, -4 },
{ -113, 10, -2 },
{ -356, 10, -2 },
{ -194, 10, -2 },
{ -356, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
7,
7,
8,
12,
13,
14,
15,
17,
18,
18,
21,
22,
23,
23,
28,
28,
29,
31
},
aid2 {
11,
13,
11,
20,
30,
32,
8,
12,
14,
17,
15,
19,
20,
19,
21,
22,
24,
25,
24,
25,
29,
30,
31,
32
}
}
}
}
}
},
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 { 544, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00100000000D08C11B043FF097C81000A002366764008280293112
A009D8A03874988868E2C0D9D1942408688002C8C8271080C00EC0000000001000008000000000
200000000000000000'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 "2-(2-isopropylphenyl)-N5,N5-dimethyl-N4-[[4-(3-pyridyl)phe
nyl]methyl]pyrimidine-4,5-diamine"
},
{
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 "N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[[4-(3-pyridinyl
)phenyl]methyl]pyrimidine-4,5-diamine"
},
{
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 "5-N,5-N-dimethyl-2-(2-propan-2-ylphenyl)-4-<
I>N-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine"
},
{
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 "5-N,5-N-dimethyl-2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3
-ylphenyl)methyl]pyrimidine-4,5-diamine"
},
{
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 "N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[(4-pyridin-3-yl
phenyl)methyl]pyrimidine-4,5-diamine"
},
{
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 "dimethyl-[2-o-cumenyl-4-[[4-(3-pyridyl)benzyl]amino]pyrimi
din-5-yl]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/C27H29N5/c1-19(2)23-9-5-6-10-24(23)26-30-18-25(32
(3)4)27(31-26)29-16-20-11-13-21(14-12-20)22-8-7-15-28-17-22/h5-15,17-19H,16H2,
1-4H3,(H,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPNIYJAIHGHHOQ-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 { 55, 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 "423.24229595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N
(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)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 "2021.05.07"
},
value fval { 539, 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 "423.24229595"
}
},
count {
heavy-atom 32,
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
}
}
}