PC-Compounds ::= {
{
id {
id cid 5487538
},
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,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
21,
21,
22,
22,
23,
25,
25,
25
},
aid2 {
20,
24,
17,
24,
25,
8,
9,
13,
12,
17,
7,
20,
39,
24,
10,
26,
27,
11,
28,
29,
12,
30,
31,
12,
14,
15,
32,
33,
16,
34,
18,
19,
17,
20,
21,
35,
22,
36,
23,
37,
23,
38,
40,
41,
42,
43
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 14,
lbottom 17,
right 20,
rtop 1,
rbottom 6,
parity same,
type planar
}
},
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 {
{ 43794, 10, -4 },
{ 44839, 10, -4 },
{ 29945, 10, -4 },
{ 8882, 10, -3 },
{ 6216, 10, -3 },
{ 35704, 10, -4 },
{ 29013, 10, -4 },
{ 8882, 10, -3 },
{ 7976, 10, -3 },
{ 7976, 10, -3 },
{ 7082, 10, -3 },
{ 7082, 10, -3 },
{ 97461, 10, -4 },
{ 6216, 10, -3 },
{ 106141, 10, -4 },
{ 535, 10, -2 },
{ 535, 10, -2 },
{ 114781, 10, -4 },
{ 106179, 10, -4 },
{ 44839, 10, -4 },
{ 123461, 10, -4 },
{ 114859, 10, -4 },
{ 123499, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 94929, 10, -4 },
{ 90911, 10, -4 },
{ 75714, 10, -4 },
{ 83696, 10, -4 },
{ 83696, 10, -4 },
{ 75714, 10, -4 },
{ 93458, 10, -4 },
{ 101428, 10, -4 },
{ 6216, 10, -3 },
{ 114758, 10, -4 },
{ 100822, 10, -4 },
{ 128818, 10, -4 },
{ 114882, 10, -4 },
{ 34415, 10, -4 },
{ 128881, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 }
},
y {
{ -9016, 10, -4 },
{ 20929, 10, -4 },
{ -20231, 10, -4 },
{ 5721, 10, -4 },
{ 20929, 10, -4 },
{ 4997, 10, -4 },
{ -2435, 10, -4 },
{ 16137, 10, -4 },
{ 583, 10, -4 },
{ 21276, 10, -4 },
{ 5929, 10, -4 },
{ 15929, 10, -4 },
{ 688, 10, -4 },
{ 929, 10, -4 },
{ 5654, 10, -4 },
{ 5929, 10, -4 },
{ 15929, 10, -4 },
{ 621, 10, -4 },
{ 15654, 10, -4 },
{ 929, 10, -4 },
{ 5588, 10, -4 },
{ 20621, 10, -4 },
{ 15588, 10, -4 },
{ -11095, 10, -4 },
{ -21276, 10, -4 },
{ 15076, 10, -4 },
{ 21974, 10, -4 },
{ -4115, 10, -4 },
{ -4208, 10, -4 },
{ 26066, 10, -4 },
{ 25974, 10, -4 },
{ -4046, 10, -4 },
{ -4077, 10, -4 },
{ -5271, 10, -4 },
{ -5579, 10, -4 },
{ 18775, 10, -4 },
{ 2467, 10, -4 },
{ 26821, 10, -4 },
{ 11061, 10, -4 },
{ 18667, 10, -4 },
{ -1511, 10, -3 },
{ -21924, 10, -4 },
{ -27442, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
21,
22
},
aid2 {
18,
19,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 686, 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 '00000371E07BB0000000000000000000000000000001000000003C40
80000000000000810000001E00180000000C08C19806320883620400A803217254009208002020
000888013804D9182022809111A420086080008888471080000E00000000000000000000000000
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 "(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7
,8-dihydro-5H-1,6-naphthyridin-2-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 "(3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylm
ethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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 "(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazo
l-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-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 "(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7
,8-dihydro-5H-1,6-naphthyridin-2-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 "(3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylm
ethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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 "(3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7
,8-dihydro-5H-1,6-naphthyridin-2-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/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(
8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9,20H,7-8,10-11H2,1H3/b17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZNKDLGNPYBEIA-SAPNQHFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "338.13789045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=NNC(=C2C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)O1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=NN/C(=C\2/C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)/O1"
},
{
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 { 755, 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 "338.13789045"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}