PC-Compounds ::= {
{
id {
id cid 58863824
},
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,
62
},
element {
n,
n,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
14,
14,
15,
16,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
8,
9,
12,
10,
11,
13,
12,
15,
12,
16,
13,
23,
15,
21,
43,
16,
30,
31,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
14,
20,
40,
17,
17,
41,
19,
26,
27,
42,
22,
25,
24,
44,
22,
28,
45,
24,
46,
47,
29,
54,
48,
49,
50,
51,
52,
53,
29,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 101233, 10, -4 },
{ 49272, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 4269, 10, -3 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -306, 10, -2 },
{ 156, 10, -2 },
{ 337, 10, -2 },
{ -87, 10, -2 },
{ -387, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 },
{ 156, 10, -2 },
{ -87, 10, -2 },
{ -6, 10, -2 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 },
{ 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,
13,
14,
15,
16,
19,
19,
20,
21,
21,
23,
25,
28
},
aid2 {
12,
15,
12,
16,
13,
23,
14,
20,
17,
17,
22,
25,
24,
22,
28,
24,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 534, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B80000000000000000000000000000000000000003C58
B100000000000001F000001C00100000000D08C11A043FF097C81000A002366764008280293102
A009D8203864988868E2C0D9D1942408689002C8C8271080C00E80000040000000000000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N6-(3-isopropylphenyl)-N4,N4-dimethyl-2-[4-(2-pyridyl)pipe
razin-1-yl]pyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N4,N4-dimethyl-N6-(3-propan-2-ylphenyl)-2-[4-(2-pyridinyl)
-1-piperazinyl]pyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N,4-N-dimethyl-6-N-(3-propan-2-ylph
enyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N,4-N-dimethyl-6-N-(3-propan-2-ylphenyl)-2-(4-pyridin-2-
ylpiperazin-1-yl)pyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N4,N4-dimethyl-N6-(3-propan-2-ylphenyl)-2-(4-pyridin-2-ylp
iperazin-1-yl)pyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[6-(3-isopropylanilino)-2-[4-(2-pyridyl)piperazino]pyrimid
in-4-yl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H31N7/c1-18(2)19-8-7-9-20(16-19)26-21-17-23(29
(3)4)28-24(27-21)31-14-12-30(13-15-31)22-10-5-6-11-25-22/h5-11,16-18H,12-15H2,
1-4H3,(H,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SCIWGVSVZIISOY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.26409402"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H31N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C1=CC(=CC=C1)NC2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)N(C
)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C1=CC(=CC=C1)NC2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)N(C
)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 604, 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 "417.26409402"
}
},
count {
heavy-atom 31,
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
}
}
}