PC-Compounds ::= {
{
id {
id cid 23130323
},
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
},
element {
o,
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,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27
},
aid2 {
24,
7,
19,
8,
19,
5,
20,
21,
6,
52,
22,
9,
10,
28,
11,
12,
29,
13,
30,
31,
14,
32,
33,
15,
34,
35,
16,
36,
37,
17,
38,
39,
17,
40,
41,
18,
42,
43,
18,
44,
45,
46,
47,
48,
49,
22,
23,
25,
50,
51,
24,
26,
53,
27,
54,
55,
56,
27,
57,
58
},
order {
double,
single,
double,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
57,
58
},
conformers {
{
x {
{ 80866, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 98988, 10, -4 },
{ 104824, 10, -4 },
{ 98988, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 40747, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 40747, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 89526, 10, -4 },
{ 102095, 10, -4 },
{ 89526, 10, -4 },
{ 80866, 10, -4 },
{ 80866, 10, -4 },
{ 11188, 10, -3 },
{ 72206, 10, -4 },
{ 72206, 10, -4 },
{ 26717, 10, -4 },
{ 20135, 10, -4 },
{ 42867, 10, -4 },
{ 46853, 10, -4 },
{ 1732, 10, -3 },
{ 21306, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 29532, 10, -4 },
{ 25547, 10, -4 },
{ 46853, 10, -4 },
{ 42867, 10, -4 },
{ 21306, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 36072, 10, -4 },
{ 28101, 10, -4 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 101889, 10, -4 },
{ 95957, 10, -4 },
{ 111024, 10, -4 },
{ 80866, 10, -4 },
{ 113159, 10, -4 },
{ 117947, 10, -4 },
{ 110601, 10, -4 },
{ 66836, 10, -4 },
{ 66836, 10, -4 }
},
y {
{ 16909, 10, -4 },
{ 4475, 10, -3 },
{ 3475, 10, -3 },
{ 44956, 10, -4 },
{ 36909, 10, -4 },
{ 28861, 10, -4 },
{ 5475, 10, -3 },
{ 2475, 10, -3 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 6975, 10, -3 },
{ 6975, 10, -3 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 7475, 10, -3 },
{ 4749, 10, -4 },
{ 3975, 10, -3 },
{ 41909, 10, -4 },
{ 54461, 10, -4 },
{ 31909, 10, -4 },
{ 46909, 10, -4 },
{ 26909, 10, -4 },
{ 56524, 10, -4 },
{ 41909, 10, -4 },
{ 31909, 10, -4 },
{ 5165, 10, -3 },
{ 27849, 10, -4 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 25576, 10, -4 },
{ 18673, 10, -4 },
{ 18673, 10, -4 },
{ 25576, 10, -4 },
{ 68673, 10, -4 },
{ 75576, 10, -4 },
{ 75576, 10, -4 },
{ 68673, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 79499, 10, -4 },
{ 79499, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 60658, 10, -4 },
{ 55335, 10, -4 },
{ 36909, 10, -4 },
{ 53109, 10, -4 },
{ 50457, 10, -4 },
{ 57802, 10, -4 },
{ 6259, 10, -3 },
{ 45009, 10, -4 },
{ 28809, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
20,
22,
23,
24,
26
},
aid2 {
5,
20,
6,
22,
23,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 516, 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 6
},
{
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 1
},
{
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 3
},
{
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 '00000371E07BA0000000000000000000000000000001000000003060
80000000000040000000001E0018000000082CC18004030002020000A801A47264000000002002
0018280128005808000A0081000400000080008881831000000000000000000000000000000000
000000000000000000'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 "N,N
'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one"
},
{
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 "N,N
'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one"
},
{
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 "N,N'-dicyclohexylmethanediimine;1-ethyl
-2H-benzotriazol-4-one"
},
{
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 "N,N
'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one"
},
{
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 "N,N
'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one"
},
{
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 "cyclohexyl(cyclohexyliminomethylene)amine;1-ethyl-2H-benzo
triazol-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H22N2.C8H9N3O/c1-3-7-12(8-4-1)14-11-15-13-9-5-
2-6-10-13;1-2-11-6-4-3-5-7(12)8(6)9-10-11/h12-13H,1-10H2;3-5,10H,2H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JNLGQSSUKLXUMD-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.25286063"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H31N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC(=O)C2=NN1.C1CCC(CC1)N=C=NC2CCCCC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC(=O)C2=NN1.C1CCC(CC1)N=C=NC2CCCCC2"
},
{
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 { 694, 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 "369.25286063"
}
},
count {
heavy-atom 27,
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
}
}
}