PC-Compounds ::= {
{
id {
id cid 651792
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
16,
25,
50,
26,
51,
25,
26,
11,
12,
15,
13,
14,
17,
16,
18,
19,
17,
22,
17,
23,
13,
27,
28,
14,
29,
30,
31,
32,
33,
34,
16,
35,
36,
20,
37,
38,
21,
39,
40,
41,
42,
43,
44,
45,
46,
24,
47,
24,
48,
49,
26
},
order {
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 32087, 10, -4 },
{ 63656, 10, -4 },
{ 89637, 10, -4 },
{ 72316, 10, -4 },
{ 80976, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 14766, 10, -4 },
{ 72316, 10, -4 },
{ 80976, 10, -4 },
{ 29532, 10, -4 },
{ 25547, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 12646, 10, -4 },
{ 866, 10, -3 },
{ 34207, 10, -4 },
{ 38192, 10, -4 },
{ 866, 10, -3 },
{ 12646, 10, -4 },
{ 38287, 10, -4 },
{ 32087, 10, -4 },
{ 25887, 10, -4 },
{ 20966, 10, -4 },
{ 14766, 10, -4 },
{ 8566, 10, -4 },
{ 28796, 10, -4 },
{ 736, 10, -4 },
{ 14766, 10, -4 },
{ 58287, 10, -4 },
{ 95006, 10, -4 }
},
y {
{ 662, 10, -2 },
{ 537, 10, -2 },
{ 487, 10, -2 },
{ 387, 10, -2 },
{ 637, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 812, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 262, 10, -2 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 487, 10, -2 },
{ 537, 10, -2 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 42277, 10, -4 },
{ 35374, 10, -4 },
{ 72026, 10, -4 },
{ 65123, 10, -4 },
{ 80374, 10, -4 },
{ 87277, 10, -4 },
{ 87277, 10, -4 },
{ 80374, 10, -4 },
{ 962, 10, -2 },
{ 1024, 10, -2 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 1024, 10, -2 },
{ 962, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 506, 10, -2 },
{ 518, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
22,
23
},
aid2 {
17,
22,
17,
23,
24,
24
}
}
}
}
}
},
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 { 366, 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 9
},
{
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 2
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000000000000000000002C58
00000000000000018000001E00000800000800C192043F9897081200A80031F77C028080291102
A0095020F86410814880404960140408080602C100200000000000000000000000000000000000
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,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;ox
alic acid"
},
{
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,N-diethyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide;o
xalic acid"
},
{
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,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-y
l)acetamide;oxalic acid"
},
{
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,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;ox
alic acid"
},
{
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,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamide;e
thanedioic acid"
},
{
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 "N,N-diethyl-2-[4-(2-pyrimidyl)piperazino]acetamide;oxalic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H23N5O.C2H2O4/c1-3-18(4-2)13(20)12-17-8-10-19(
11-9-17)14-15-6-5-7-16-14;3-1(4)2(5)6/h5-7H,3-4,8-12H2,1-2H3;(H,3,4)(H,5,6)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DFXMUFBCXLMKDX-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.18556891"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H25N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C(=O)CN1CCN(CC1)C2=NC=CC=N2.C(=O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C(=O)CN1CCN(CC1)C2=NC=CC=N2.C(=O)(C(=O)O)O"
},
{
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 { 127, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.18556891"
}
},
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 2,
tautomers -1
}
}
}