PC-Compounds ::= {
{
id {
id cid 71679
},
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
},
element {
n,
n,
n,
n,
n,
n,
n,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
8,
9,
12,
10,
11,
13,
12,
13,
13,
18,
12,
18,
7,
18,
39,
40,
41,
14,
19,
20,
15,
21,
22,
16,
23,
24,
17,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 65571, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 30739, 10, -4 }
},
y {
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ -21077, 10, -4 },
{ -14174, 10, -4 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ 9631, 10, -4 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ 24631, 10, -4 },
{ 331, 10, -2 },
{ 35369, 10, -4 },
{ 119, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5
},
aid2 {
12,
13,
13,
18,
12,
18
}
}
}
}
}
},
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 { 197, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 '00000371E07380000000000000000000000000000000000000002C00
00000000000000018000001C00180000000000C100040310076A10002000000024000000090000
820520000800008008000008000000000800028000000000000000000000000000000000000000
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 "N2,N2,N4,N4-tetraethyl-6-hydrazino-1,3,5-triazine-2,4-diam
ine"
},
{
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 "N2,N2,N4,N4-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-dia
mine"
},
{
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 "2-N,2-N,4-N,4-N-tetraethyl-6-h
ydrazinyl-1,3,5-triazine-2,4-diamine"
},
{
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 "2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4
-diamine"
},
{
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 "6-diazanyl-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4-diami
ne"
},
{
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 "[4-(diethylamino)-6-hydrazino-s-triazin-2-yl]-diethyl-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/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18
(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IRQOBYXMACIFKD-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 { 19, 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 "253.20149376"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H23N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "253.35"
},
{
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)C1=NC(=NC(=N1)NN)N(CC)CC"
},
{
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)C1=NC(=NC(=N1)NN)N(CC)CC"
},
{
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 { 832, 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 "253.20149376"
}
},
count {
heavy-atom 18,
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
}
}
}