PC-Compounds ::= {
{
id {
id cid 21563
},
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 {
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18
},
aid2 {
9,
16,
5,
7,
8,
6,
10,
11,
8,
17,
6,
19,
20,
21,
22,
9,
23,
24,
12,
13,
25,
26,
27,
28,
29,
30,
15,
31,
14,
32,
16,
33,
18,
34,
35,
18,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 {
{ 34782, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 70468, 10, -4 },
{ 25, 10, -1 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 67913, 10, -4 },
{ 63928, 10, -4 },
{ 48472, 10, -4 },
{ 40502, 10, -4 },
{ 67368, 10, -4 },
{ 75837, 10, -4 },
{ 73568, 10, -4 },
{ 50047, 10, -4 },
{ 47778, 10, -4 },
{ 56247, 10, -4 },
{ 56438, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 70468, 10, -4 },
{ 22478, 10, -4 },
{ 84497, 10, -4 },
{ 84497, 10, -4 }
},
y {
{ -4945, 10, -4 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 9067, 10, -4 },
{ 1636, 10, -4 },
{ 25, 10, -1 },
{ -7024, 10, -4 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 10, -4 },
{ 231, 10, -2 },
{ 15132, 10, -4 },
{ 2284, 10, -4 },
{ 312, 10, -2 },
{ -12688, 10, -4 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
8,
9,
12,
13,
14,
15,
17
},
aid2 {
9,
16,
8,
17,
12,
13,
15,
14,
16,
18,
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 { 235, 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 4
},
{
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 0
},
{
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 6
},
{
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 '00000371E07320000000000000000000000000000001200000002C00
0000000000000001E000001E00000000000804E192063FB493081440A800BA77E4008288293522
2009D821BE6CD88E66F2C4BDBB973928ECC013D8E9A69811020000000000000000000000000000
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 "N'-(2-furylmethyl)-N,N-dimethyl-N
'-(2-pyridyl)ethane-1,2-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 "N'-(2-furanylmethyl)-N,N-dimethyl-N
'-(2-pyridinyl)ethane-1,2-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 "N'-(furan-2-ylmethyl)-N,N-dimeth
yl-N'-pyridin-2-ylethane-1,2-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 "N'-(furan-2-ylmethyl)-N,N-dimethyl-N
'-pyridin-2-ylethane-1,2-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 "N'-(furan-2-ylmethyl)-N,N-dimethyl-N
'-pyridin-2-yl-ethane-1,2-diamine"
},
{
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 "2-(dimethylamino)ethyl-(2-furfuryl)-(2-pyridyl)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/C14H19N3O/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7
-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LUQHAHRMUPOTQK-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 "245.152812238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H19N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "245.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2"
},
{
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 { 325, 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 "245.152812238"
}
},
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
}
}
}