PC-Compounds ::= {
{
id {
id cid 60320699
},
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,
44,
45,
46,
47,
48,
49,
50
},
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,
c,
c,
c,
h,
h,
h,
h,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
13,
23,
8,
10,
11,
6,
12,
13,
16,
23,
45,
7,
8,
28,
9,
29,
30,
31,
32,
10,
33,
34,
35,
36,
14,
15,
37,
38,
39,
16,
18,
40,
19,
41,
17,
20,
42,
21,
43,
21,
44,
22,
24,
46,
23,
25,
26,
47,
27,
48,
27,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 28,
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,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67272, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 58421, 10, -4 },
{ 49951, 10, -4 },
{ 52221, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 4666, 10, -3 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 6069, 10, -3 },
{ 81301, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -2, 10, 0 },
{ -45, 10, -1 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -14653, 10, -4 },
{ -35347, 10, -4 },
{ -19792, 10, -4 },
{ -30208, 10, -4 },
{ 31, 10, -2 },
{ -9749, 10, -4 },
{ -9749, 10, -4 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 8923, 10, -4 },
{ 15826, 10, -4 },
{ 5369, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -88, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ -331, 10, -2 },
{ 512, 10, -2 },
{ -8454, 10, -4 },
{ -41546, 10, -4 },
{ -16671, 10, -4 },
{ -33329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
11,
11,
14,
15,
16,
17,
18,
19,
20,
20,
22,
22,
24,
25,
26
},
aid2 {
16,
23,
4,
14,
15,
18,
19,
17,
20,
21,
21,
22,
24,
23,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 596, 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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
81000000000000814000001E00100000000C28C1980432C083C000008802255250008200002502
000888018864C8086032C095B1942108608600C8C9871888808E80000000001000000000000000
200000000000000000'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 "N-methyl-1-oxo-N-(1-phenyl-3-piperidyl)-2H-isoquinoline-3-
carboxamide"
},
{
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 "N-methyl-1-oxo-N-(1-phenyl-3-piperidinyl)-2H-isoquinoline-
3-carboxamide"
},
{
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 "N-methyl-1-oxo-N-(1-phenylpiperidin-3-yl)-2<
I>H-isoquinoline-3-carboxamide"
},
{
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 "N-methyl-1-oxo-N-(1-phenylpiperidin-3-yl)-2H-isoquinoline-
3-carboxamide"
},
{
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 "N-methyl-1-oxidanylidene-N-(1-phenylpiperidin-3-yl)-2H-iso
quinoline-3-carboxamide"
},
{
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 "1-keto-N-methyl-N-(1-phenyl-3-piperidyl)-2H-isoquinoline-3
-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O2/c1-24(18-11-7-13-25(15-18)17-9-3-2-4-1
0-17)22(27)20-14-16-8-5-6-12-19(16)21(26)23-20/h2-6,8-10,12,14,18H,7,11,13,15H
2,1H3,(H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LUVTWAVHOFUCND-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "361.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCN(C1)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCN(C1)C2=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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 526, 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 "361.17902698"
}
},
count {
heavy-atom 27,
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
}
}
}