PC-Compounds ::= {
{
id {
id cid 69886287
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
12,
7,
32,
33,
12,
13,
34,
19,
20,
16,
7,
8,
12,
22,
9,
23,
10,
24,
25,
11,
26,
27,
11,
28,
29,
30,
31,
14,
16,
35,
15,
36,
37,
17,
18,
19,
38,
20,
39,
21,
40,
41,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
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,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 9,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 16,
below 35,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 5672, 10, -3 },
{ 5672, 10, -3 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 }
},
y {
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -169, 10, -2 },
{ -188, 10, -2 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ -231, 10, -2 },
{ -138, 10, -2 },
{ -81, 10, -2 },
{ 19, 10, -2 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
13,
15,
15,
17,
18
},
aid2 {
19,
20,
12,
2,
14,
17,
18,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 402, 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 4
},
{
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 2
},
{
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 4
},
{
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 '00000371E07BA0000000000000000000000000000000000000003C40
00000000000000018000001E00100000000D28C19E043E8092C81000B807357754008280203102
2008D8A138649808A07AC0D191842008609600C8C80F1888008E00000000000000000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridyl)ethyl]cyc
lohexanecarboxamide"
},
{
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 "(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]-
1-cyclohexanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-2-amino-N-[1-cyano-2-(2-methy
lpyridin-4-yl)ethyl]cyclohexane-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-2-amino-N-[1-cyano-2-(2-methylpyridin-4-yl)ethyl]c
yclohexane-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-2-azanyl-N-[1-cyano-2-(2-methylpyridin-4-yl)ethyl]
cyclohexane-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridyl)ethyl]cyc
lohexanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H22N4O/c1-11-8-12(6-7-19-11)9-13(10-17)20-16(2
1)14-4-2-3-5-15(14)18/h6-8,13-15H,2-5,9,18H2,1H3,(H,20,21)/t13?,14-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CXVJACPEIPQHLI-DMJDIKPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "286.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC=CC(=C1)CC(C#N)NC(=O)C2CCCCC2N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC=CC(=C1)CC(C#N)NC(=O)[C@@H]2CCCC[C@@H]2N"
},
{
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 { 918, 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 "286.17936134"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}