PC-Compounds ::= {
{
id {
id cid 22206
},
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
},
element {
cl,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
13,
13,
13,
15,
15,
15
},
aid2 {
14,
7,
11,
25,
11,
12,
11,
14,
12,
13,
28,
12,
14,
8,
9,
10,
16,
17,
18,
19,
20,
21,
22,
23,
24,
15,
26,
27,
29,
30,
31
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 81962, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 24631, 10, -4 },
{ 69316, 10, -4 },
{ 77287, 10, -4 },
{ 64641, 10, -4 },
{ 85062, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 }
},
y {
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 88, 10, -2 },
{ 15, 10, -1 },
{ 212, 10, -2 },
{ 19, 10, -2 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 112, 10, -2 },
{ -369, 10, -4 },
{ 81, 10, -2 },
{ 10369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6
},
aid2 {
11,
12,
11,
14,
12,
14
}
}
}
}
}
},
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 { 193, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 4
},
{
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 '00000371E07380000400000000000000000000000000000000002C00
00000000000000018000001C02100000000C88C10004031006C810002000000024000000090000
800100800800008008000008000000000810020000000000000000000000000000000000000000
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-tert-butyl-6-chloro-N4-ethyl-1,3,5-triazine-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 "2021.10.14"
},
value sval "N2-tert-butyl-6-chloro-N4-ethyl-1,3,5-triazine-2,4-diamine"
},
{
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-tert-butyl-6-chloro-4-N-ethyl-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-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diami
ne"
},
{
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 "N2-tert-butyl-6-chloranyl-N4-ethyl-1,3,5-triazine-2,4-diam
ine"
},
{
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 "tert-butyl-[4-chloro-6-(ethylamino)-s-triazin-2-yl]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/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/
h5H2,1-4H3,(H2,11,12,13,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FZXISNSWEXTPMF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "229.1094232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H16ClN5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "229.71"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1=NC(=NC(=N1)Cl)NC(C)(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 "2021.10.14"
},
value fval { 627, 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 "229.1094232"
}
},
count {
heavy-atom 15,
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
}
}
}