PC-Compounds ::= {
{
id {
id cid 4304183
},
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
},
element {
o,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
13,
18,
25,
6,
7,
11,
12,
25,
37,
8,
27,
28,
9,
29,
30,
10,
31,
32,
10,
14,
15,
12,
13,
18,
16,
19,
33,
20,
34,
17,
21,
18,
22,
20,
35,
36,
23,
38,
24,
39,
24,
40,
41,
26,
42,
43,
44
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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,
43,
44
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 90241, 10, -4 },
{ 90241, 10, -4 },
{ 99301, 10, -4 },
{ 99301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 49951, 10, -4 },
{ 90169, 10, -4 },
{ 90169, 10, -4 },
{ 104659, 10, -4 },
{ 104659, 10, -4 },
{ 4976, 10, -3 },
{ 41291, 10, -4 },
{ 4356, 10, -3 }
},
y {
{ -19827, 10, -4 },
{ 20173, 10, -4 },
{ 25173, 10, -4 },
{ -9827, 10, -4 },
{ 10173, 10, -4 },
{ -19827, 10, -4 },
{ -4827, 10, -4 },
{ -24827, 10, -4 },
{ -9827, 10, -4 },
{ -19827, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ -9827, 10, -4 },
{ -448, 10, -3 },
{ -25173, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ 10173, 10, -4 },
{ -9619, 10, -4 },
{ -20035, 10, -4 },
{ -10173, 10, -4 },
{ 1052, 10, -3 },
{ -5035, 10, -4 },
{ 5381, 10, -4 },
{ 20173, 10, -4 },
{ 25173, 10, -4 },
{ -25653, 10, -4 },
{ -1875, 10, -3 },
{ -77, 10, -4 },
{ -77, 10, -4 },
{ -29576, 10, -4 },
{ -29576, 10, -4 },
{ 172, 10, -3 },
{ -31373, 10, -4 },
{ -6498, 10, -4 },
{ -23156, 10, -4 },
{ 7073, 10, -4 },
{ -16373, 10, -4 },
{ 1672, 10, -3 },
{ -8156, 10, -4 },
{ 8502, 10, -4 },
{ 30543, 10, -4 },
{ 28273, 10, -4 },
{ 19804, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
14,
15,
16,
16,
17,
19,
21,
22,
23
},
aid2 {
10,
14,
15,
19,
20,
17,
21,
22,
20,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 654, 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 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 '00000371E07B30000000000000000000000000000000000000003C60
81000000000000B14000001E00100000000C0CC19804320083C000008802A55250008200002400
000888018804C80820328095318421086094008889C71989808E80000000001000000000000000
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 "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphthy
l]acetamide"
},
{
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 "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphtha
lenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-d
ioxonaphthalen-2-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 "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxonaphthalen
-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-bis(oxidanylide
ne)naphthalen-2-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 "N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-diketo-2-naphth
yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H18N2O3/c1-13(24)22-18-19(21(26)17-9-5-4-8-16(
17)20(18)25)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3,(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 "UTOBULXPJLZFJE-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 { 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 "346.13174244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H18N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3"
},
{
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 { 665, 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 "346.13174244"
}
},
count {
heavy-atom 26,
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
}
}
}