PC-Compounds ::= {
{
id {
id cid 38298265
},
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,
n,
n,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
10,
18,
5,
7,
10,
12,
18,
34,
6,
26,
27,
8,
28,
29,
9,
30,
31,
9,
11,
32,
12,
16,
17,
13,
14,
33,
15,
19,
18,
20,
21,
35,
22,
36,
24,
37,
25,
38,
23,
39,
23,
40,
41,
25,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
43
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 49951, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -2, 10, 0 },
{ -45, 10, -1 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -35, 10, -1 },
{ -14653, 10, -4 },
{ -35347, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -19792, 10, -4 },
{ -30208, 10, -4 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 8923, 10, -4 },
{ 15826, 10, -4 },
{ 1077, 10, -4 },
{ -5826, 10, -4 },
{ 131, 10, -2 },
{ -88, 10, -2 },
{ -331, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -8454, 10, -4 },
{ -41546, 10, -4 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 512, 10, -2 },
{ -16671, 10, -4 },
{ -33329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
11,
12,
13,
14,
14,
15,
15,
16,
17,
19,
20,
21,
22,
24
},
aid2 {
12,
18,
16,
17,
13,
14,
15,
19,
18,
20,
21,
22,
24,
25,
23,
23,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 601, 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 1
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
81000000000000814000001E00100000000C08C19804300083C000008802255250008200002402
000888018804C80860328095319421086086008889871888808E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2H-isoquin
olin-1-one"
},
{
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 "3-[oxo-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2H-is
oquinolin-1-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2H-isoquinolin-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2H-isoquin
olin-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonyl]-2H-isoq
uinolin-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)isocarbosty
ril"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H18N2O2/c24-20-18-9-5-4-8-17(18)14-19(22-20)21
(25)23-12-10-16(11-13-23)15-6-2-1-3-7-15/h1-10,14H,11-13H2,(H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PPSFCBKJOGRFJA-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 { 29, 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 "330.136827821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H18N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC=C1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC=C1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
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 { 494, 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 "330.136827821"
}
},
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
}
}
}