PC-Compounds ::= {
{
id {
id cid 56810404
},
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
},
element {
o,
o,
o,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
10,
21,
11,
17,
6,
11,
29,
12,
17,
34,
7,
9,
24,
8,
25,
26,
10,
27,
28,
30,
31,
32,
16,
12,
14,
14,
15,
18,
33,
17,
19,
20,
35,
22,
36,
23,
37,
21,
38,
39,
23,
40,
41
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 9,
below 24,
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
},
conformers {
{
x {
{ 89392, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 73211, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 76301, 10, -4 },
{ 86301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67272, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 58612, 10, -4 },
{ 78201, 10, -4 },
{ 86671, 10, -4 },
{ 84401, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 67315, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 72657, 10, -4 },
{ 89946, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 33184, 10, -4 },
{ -17694, 10, -4 },
{ -42694, 10, -4 },
{ -2694, 10, -4 },
{ -27694, 10, -4 },
{ 2306, 10, -4 },
{ 12306, 10, -4 },
{ 17306, 10, -4 },
{ -2694, 10, -4 },
{ 27306, 10, -4 },
{ -12694, 10, -4 },
{ -17694, 10, -4 },
{ -17694, 10, -4 },
{ -12694, 10, -4 },
{ -27694, 10, -4 },
{ 33184, 10, -4 },
{ -32694, 10, -4 },
{ -12348, 10, -4 },
{ -33041, 10, -4 },
{ 42694, 10, -4 },
{ 42694, 10, -4 },
{ -17486, 10, -4 },
{ -27902, 10, -4 },
{ 5406, 10, -4 },
{ 18132, 10, -4 },
{ 11229, 10, -4 },
{ 1148, 10, -3 },
{ 18382, 10, -4 },
{ 406, 10, -4 },
{ -8064, 10, -4 },
{ -5794, 10, -4 },
{ 2675, 10, -4 },
{ -6494, 10, -4 },
{ -30794, 10, -4 },
{ 31268, 10, -4 },
{ -6148, 10, -4 },
{ -3924, 10, -3 },
{ 4771, 10, -3 },
{ 4771, 10, -3 },
{ -14365, 10, -4 },
{ -31023, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
10,
12,
13,
13,
13,
15,
15,
16,
18,
19,
20,
22
},
aid2 {
10,
21,
12,
17,
9,
16,
14,
14,
15,
18,
17,
19,
20,
22,
23,
21,
23
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 489, 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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001200000003040
0000000000000081C000001E00100000000C2CE19806320482C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A987BCC8A08E80000000001000000000000000
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-[3-(2-furyl)-1-methyl-propyl]-1-oxo-2H-isoquinoline-3-ca
rboxamide"
},
{
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-[4-(2-furanyl)butan-2-yl]-1-oxo-2H-isoquinoline-3-carbox
amide"
},
{
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-[4-(furan-2-yl)butan-2-yl]-1-oxo-2H-isoqui
noline-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-[4-(furan-2-yl)butan-2-yl]-1-oxo-2H-isoquinoline-3-carbo
xamide"
},
{
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-[4-(furan-2-yl)butan-2-yl]-1-oxidanylidene-2H-isoquinoli
ne-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 "N-[3-(2-furyl)-1-methyl-propyl]-1-keto-2H-isoquinoline-3-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H18N2O3/c1-12(8-9-14-6-4-10-23-14)19-18(22)16-
11-13-5-2-3-7-15(13)17(21)20-16/h2-7,10-12H,8-9H2,1H3,(H,19,22)(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HYENFPOJXZTTRS-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 { 27, 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 "310.13174244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=CC=CO1)NC(=O)C2=CC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=CC=CO1)NC(=O)C2=CC3=CC=CC=C3C(=O)N2"
},
{
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 { 713, 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 "310.13174244"
}
},
count {
heavy-atom 23,
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
}
}
}