PC-Compounds ::= {
{
id {
id cid 59178108
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29
},
aid2 {
8,
9,
12,
10,
11,
13,
12,
17,
16,
18,
44,
20,
25,
48,
18,
25,
18,
29,
10,
30,
31,
11,
32,
33,
34,
35,
36,
37,
14,
38,
39,
40,
15,
41,
16,
42,
17,
43,
21,
22,
26,
22,
23,
24,
27,
45,
24,
46,
47,
28,
49,
50,
51,
52,
53,
54,
29,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 143364, 10, -4 },
{ 147349, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 153004, 10, -4 },
{ 155273, 10, -4 },
{ 146804, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 54641, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 57932, 10, -4 },
{ 71962, 10, -4 }
},
y {
{ 56, 10, -2 },
{ 156, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -4149, 10, -4 },
{ -4149, 10, -4 },
{ 21426, 10, -4 },
{ 14523, 10, -4 },
{ -226, 10, -4 },
{ 6677, 10, -4 },
{ 25349, 10, -4 },
{ 25349, 10, -4 },
{ 15231, 10, -4 },
{ 237, 10, -2 },
{ 25969, 10, -4 },
{ 118, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ -125, 10, -2 },
{ -206, 10, -2 },
{ 156, 10, -2 },
{ 218, 10, -2 },
{ 156, 10, -2 },
{ 10969, 10, -4 },
{ 87, 10, -2 },
{ 231, 10, -4 },
{ 37, 10, -2 },
{ 118, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
7,
12,
14,
15,
16,
19,
19,
20,
20,
21,
23,
25,
28
},
aid2 {
12,
17,
18,
25,
18,
29,
14,
15,
16,
17,
21,
22,
22,
23,
24,
24,
28,
29
}
}
}
}
}
},
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 { 496, 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 7
},
{
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 2
},
{
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 5
},
{
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 '00000371E07B80000000000000000000000000000000000000003C58
B100000000000001F000001C00100000000C08C11A043FF097C81000A002366764008280293112
A009D8203874988868E2C0D9D1942408689002C8C8271080800E88000040001000001000008000
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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)-3-p
yridyl]pyrimidine-2,4-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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methyl-1-piperazinyl)-3-p
yridinyl]pyrimidine-2,4-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 "4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpip
erazin-1-yl)pyridin-3-yl]pyrimidine-2,4-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 "4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)py
ridin-3-yl]pyrimidine-2,4-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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)pyri
din-3-yl]pyrimidine-2,4-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 "[4-(3,4-dimethylanilino)pyrimidin-2-yl]-[6-(4-methylpipera
zino)-3-pyridyl]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/C22H27N7/c1-16-4-5-18(14-17(16)2)25-20-8-9-23-22(
27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13H2,1-3H3,(
H2,23,25,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VVECOIQVHBAAMP-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 { 39, 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 "389.23279389"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)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 "CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)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 { 692, 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 "389.23279389"
}
},
count {
heavy-atom 29,
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
}
}
}