PC-Compounds ::= {
{
id {
id cid 3239225
},
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,
o,
n,
n,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
14,
19,
17,
20,
11,
16,
8,
10,
24,
11,
13,
31,
8,
9,
12,
11,
10,
16,
15,
25,
26,
27,
18,
21,
17,
18,
28,
29,
30,
23,
22,
32,
20,
33,
34,
35,
36,
22,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 98013, 10, -4 },
{ 98013, 10, -4 },
{ 54432, 10, -4 },
{ 36756, 10, -4 },
{ 36636, 10, -4 },
{ 63092, 10, -4 },
{ 44727, 10, -4 },
{ 45772, 10, -4 },
{ 34945, 10, -4 },
{ 29945, 10, -4 },
{ 54432, 10, -4 },
{ 52158, 10, -4 },
{ 71753, 10, -4 },
{ 89073, 10, -4 },
{ 2, 10, 0 },
{ 30878, 10, -4 },
{ 89073, 10, -4 },
{ 80413, 10, -4 },
{ 107073, 10, -4 },
{ 107073, 10, -4 },
{ 71753, 10, -4 },
{ 80413, 10, -4 },
{ 20933, 10, -4 },
{ 35348, 10, -4 },
{ 4801, 10, -3 },
{ 56766, 10, -4 },
{ 56307, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 63092, 10, -4 },
{ 80413, 10, -4 },
{ 109164, 10, -4 },
{ 113182, 10, -4 },
{ 113182, 10, -4 },
{ 109164, 10, -4 },
{ 66383, 10, -4 },
{ 80413, 10, -4 },
{ 20285, 10, -4 },
{ 14767, 10, -4 },
{ 21581, 10, -4 }
},
y {
{ 4105, 10, -4 },
{ 24798, 10, -4 },
{ 19452, 10, -4 },
{ -24798, 10, -4 },
{ 8519, 10, -4 },
{ 4452, 10, -4 },
{ -5494, 10, -4 },
{ 4452, 10, -4 },
{ -7573, 10, -4 },
{ 1088, 10, -4 },
{ 9452, 10, -4 },
{ -12185, 10, -4 },
{ 9452, 10, -4 },
{ 9452, 10, -4 },
{ 2133, 10, -4 },
{ -16708, 10, -4 },
{ 19452, 10, -4 },
{ 4452, 10, -4 },
{ 9244, 10, -4 },
{ 1966, 10, -3 },
{ 19452, 10, -4 },
{ 24452, 10, -4 },
{ -17753, 10, -4 },
{ 14584, 10, -4 },
{ -16792, 10, -4 },
{ -16334, 10, -4 },
{ -7577, 10, -4 },
{ 8299, 10, -4 },
{ 2781, 10, -4 },
{ -4033, 10, -4 },
{ -1748, 10, -4 },
{ -1748, 10, -4 },
{ 3407, 10, -4 },
{ 10304, 10, -4 },
{ 18599, 10, -4 },
{ 25497, 10, -4 },
{ 22552, 10, -4 },
{ 30652, 10, -4 },
{ -11587, 10, -4 },
{ -18402, 10, -4 },
{ -23919, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
9,
13,
13,
14,
14,
17,
21
},
aid2 {
8,
10,
8,
9,
10,
18,
21,
17,
18,
22,
22
}
}
}
}
}
},
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 { 47, 10, 1 }
},
{
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 4
},
{
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 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 '00000371E07B38000000000000000000000000000001600000003440
0000000000000091C000001E00100000000C0CA19E0232C692C99400A803A57254008288202722
20089921B6ECD80D667AC4B5BB9639AAE6D419CAE947BC5B033E80400002000040000080000400
008000000000000000'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 "4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl
-1H-pyrrole-2-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 "4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl
-1H-pyrrole-2-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 "4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-d
imethyl-1H-pyrrole-2-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 "4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl
-1H-pyrrole-2-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethanoyl-3,5-dimeth
yl-1H-pyrrole-2-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 "4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl
-1H-pyrrole-2-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/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-
12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JXRJLDVOEJJWAP-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.12665706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H18N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC3=C(C=C2)OCCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC3=C(C=C2)OCCO3"
},
{
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 { 804, 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 "314.12665706"
}
},
count {
heavy-atom 23,
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
}
}
}