PC-Compounds ::= {
{
id {
id cid 60258479
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24
},
aid2 {
13,
14,
6,
10,
14,
13,
19,
34,
21,
24,
7,
8,
25,
9,
12,
13,
26,
27,
11,
15,
11,
28,
29,
16,
30,
18,
17,
31,
17,
32,
33,
35,
36,
37,
20,
21,
22,
23,
38,
24,
39,
40,
41,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 25,
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 {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 37041, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 37041, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 5135, 10, -3 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 2327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ -12673, 10, -4 },
{ -17673, 10, -4 },
{ 12327, 10, -4 },
{ 17327, 10, -4 },
{ 2327, 10, -4 },
{ 27327, 10, -4 },
{ 27327, 10, -4 },
{ 32327, 10, -4 },
{ 1198, 10, -3 },
{ -2673, 10, -4 },
{ 12327, 10, -4 },
{ 32673, 10, -4 },
{ 17118, 10, -4 },
{ 27535, 10, -4 },
{ 17327, 10, -4 },
{ -17673, 10, -4 },
{ -27673, 10, -4 },
{ -12673, 10, -4 },
{ -32673, 10, -4 },
{ -32673, 10, -4 },
{ -27673, 10, -4 },
{ 9227, 10, -4 },
{ -3499, 10, -4 },
{ 3403, 10, -4 },
{ 30427, 10, -4 },
{ 38527, 10, -4 },
{ 578, 10, -3 },
{ 38873, 10, -4 },
{ 13998, 10, -4 },
{ 30656, 10, -4 },
{ -15773, 10, -4 },
{ 11957, 10, -4 },
{ 20427, 10, -4 },
{ 22696, 10, -4 },
{ -6473, 10, -4 },
{ -38873, 10, -4 },
{ -38043, 10, -4 },
{ -35773, 10, -4 },
{ -27304, 10, -4 },
{ -30773, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
7,
9,
12,
15,
16,
19,
19,
20,
22
},
aid2 {
21,
24,
8,
9,
12,
15,
16,
17,
17,
20,
21,
22,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 505, 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 3
},
{
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 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 '00000371E07B30000000000000000000000000000000000000003C40
8000000000000081C000001E00100000000C28C19A043EC093C81000A802357754008280203112
2008D82138749808607AC0D191942008609600C8C8071888808E80000000001000000000000000
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 "2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridyl)ace
tamide"
},
{
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 "2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridinyl)a
cetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl
pyridin-3-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methylpyridin-3-yl)a
cetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-ethanoyl-1H-isoquinolin-1-yl)-N-(4-methylpyridin-3-yl
)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-methyl-3-pyridyl)ace
tamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H19N3O2/c1-13-7-9-20-12-17(13)21-19(24)11-18-1
6-6-4-3-5-15(16)8-10-22(18)14(2)23/h3-10,12,18H,11H2,1-2H3,(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 "VHVLFYDCKRQFSQ-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 { 15, 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 "321.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=NC=C1)NC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=NC=C1)NC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C"
},
{
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 { 623, 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 "321.147726857"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}