PC-Compounds ::= {
{
id {
id cid 54704915
},
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
},
element {
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
15,
16,
16,
17,
17,
18,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
14,
36,
13,
19,
7,
8,
13,
19,
20,
35,
23,
25,
11,
12,
9,
26,
27,
10,
28,
29,
11,
30,
31,
16,
14,
17,
15,
15,
19,
18,
32,
18,
33,
34,
21,
37,
38,
22,
23,
24,
39,
40,
25,
41,
42
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 71896, 10, -4 },
{ 7203, 10, -3 },
{ 63573, 10, -4 },
{ 54802, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45821, 10, -4 },
{ 36881, 10, -4 },
{ 368, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 78012, 10, -4 },
{ 73985, 10, -4 },
{ 74277, 10, -4 },
{ 78116, 10, -4 },
{ 59751, 10, -4 },
{ 67698, 10, -4 },
{ 45845, 10, -4 },
{ 31548, 10, -4 },
{ 31419, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -4654, 10, -4 },
{ -4654, 10, -4 },
{ 10346, 10, -4 },
{ -19654, 10, -4 },
{ 10346, 10, -4 },
{ 25346, 10, -4 },
{ -24654, 10, -4 },
{ -24601, 10, -4 },
{ -34518, 10, -4 },
{ -39696, 10, -4 },
{ -35069, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ -9654, 10, -4 },
{ -4654, 10, -4 },
{ -40346, 10, -4 },
{ -24722, 10, -4 },
{ -35138, 10, -4 },
{ 5346, 10, -4 },
{ 20346, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 20346, 10, -4 },
{ 40346, 10, -4 },
{ 35346, 10, -4 },
{ -2562, 10, -3 },
{ -18764, 10, -4 },
{ -40296, 10, -4 },
{ -33333, 10, -4 },
{ -44579, 10, -4 },
{ -44324, 10, -4 },
{ -46546, 10, -4 },
{ -2156, 10, -3 },
{ -38217, 10, -4 },
{ 7246, 10, -4 },
{ -7754, 10, -4 },
{ 1927, 10, -3 },
{ 26172, 10, -4 },
{ 38446, 10, -4 },
{ 14146, 10, -4 },
{ 46546, 10, -4 },
{ 38446, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
7,
11,
12,
12,
13,
14,
16,
17,
21,
21,
22,
24
},
aid2 {
7,
13,
23,
25,
11,
12,
16,
14,
17,
15,
15,
18,
18,
22,
23,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 589, 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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003C58
81000000000000B1C000001E00100800000C0CC19A043CC093C81200A802357754008280203122
2008D8A1386CD80826EAC8D19184700866C601C8D90790C0E00E00000200000200000000040000
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 "4-hydroxy-2-oxo-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.05
,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
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 "4-hydroxy-2-oxo-N-(3-pyridinylmethyl)-1-azatricyclo[7.3.1.
05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricycl
o[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1
.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-oxidanyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1-azatri
cyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-2-keto-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.0
5,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H17N3O3/c23-17-14-7-1-5-13-6-3-9-22(16(13)14)1
9(25)15(17)18(24)21-11-12-4-2-8-20-10-12/h1-2,4-5,7-8,10,23H,3,6,9,11H2,(H,21,
24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XTSVHDLYQSVKLK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "335.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O"
},
{
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 { 825, 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 "335.12699141"
}
},
count {
heavy-atom 25,
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
}
}
}