PC-Compounds ::= {
{
id {
id cid 54239100
},
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
},
element {
n,
n,
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
},
isotope {
{
aid 3,
value 14
},
{
aid 4,
value 14
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14
},
aid2 {
3,
15,
4,
15,
5,
6,
16,
7,
8,
17,
9,
18,
19,
10,
20,
21,
11,
22,
23,
12,
24,
25,
13,
26,
27,
13,
28,
29,
14,
30,
31,
14,
32,
33,
34,
35,
36,
37
},
order {
single,
double,
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
}
},
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
},
conformers {
{
x {
{ 5366, 10, -3 },
{ 3366, 10, -3 },
{ 5866, 10, -3 },
{ 2866, 10, -3 },
{ 6732, 10, -3 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6732, 10, -3 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 5866, 10, -3 },
{ 2866, 10, -3 },
{ 4366, 10, -3 },
{ 6366, 10, -3 },
{ 2556, 10, -3 },
{ 69441, 10, -4 },
{ 73426, 10, -4 },
{ 43894, 10, -4 },
{ 4788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 73426, 10, -4 },
{ 69441, 10, -4 },
{ 4788, 10, -3 },
{ 43894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 62646, 10, -4 },
{ 54675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 }
},
y {
{ 0, 10, 0 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ -1366, 10, -3 },
{ -1366, 10, -3 },
{ 2366, 10, -3 },
{ 2366, 10, -3 },
{ -2366, 10, -3 },
{ -2366, 10, -3 },
{ 2866, 10, -3 },
{ -2866, 10, -3 },
{ -0, 10, 0 },
{ 0, 10, 0 },
{ -3291, 10, -4 },
{ 7834, 10, -4 },
{ 14737, 10, -4 },
{ 14737, 10, -4 },
{ 7834, 10, -4 },
{ -7834, 10, -4 },
{ -14737, 10, -4 },
{ -14737, 10, -4 },
{ -7834, 10, -4 },
{ 22584, 10, -4 },
{ 29486, 10, -4 },
{ 29486, 10, -4 },
{ 22584, 10, -4 },
{ -22584, 10, -4 },
{ -29486, 10, -4 },
{ -29486, 10, -4 },
{ -22584, 10, -4 },
{ 3341, 10, -3 },
{ 3341, 10, -3 },
{ -3341, 10, -3 },
{ -3341, 10, -3 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 201, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07300000000000000000000000000000000000000003060
00000000000000000000001C00000000000828C100040100020000002000000024000000000000
000000000000000000020080000000000000000000011000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-di(cyclohexyl)methanediimine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-di(cyclohexyl)methanediimine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-di(cyclohexyl)methanediimine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-di(cyclohexyl)methanediimine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-di(cyclohexyl)methanediimine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "cyclohexyl(cyclohexyliminomethylene)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-1
3/h12-13H,1-10H2/i12+2,13+2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QOSSAOTZNIDXMA-SURNXMRXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 47, 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 "210.18478269"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H22N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "210.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(CC1)N=C=NC2CCCCC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC[14CH](CC1)N=C=N[14CH]2CCCCC2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 247, 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 "210.18478269"
}
},
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 2,
covalent-unit 1,
tautomers -1
}
}
}