PC-Compounds ::= {
{
id {
id cid 60194076
},
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
},
element {
o,
o,
o,
o,
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
11,
13,
19,
22,
20,
23,
21,
24,
8,
11,
13,
8,
9,
25,
26,
27,
28,
10,
29,
30,
12,
31,
12,
32,
15,
16,
17,
18,
16,
33,
34,
20,
35,
19,
36,
21,
21,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 13,
lbottom 33,
right 16,
rtop 34,
rbottom 14,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 28168, 10, -4 },
{ 80129, 10, -4 },
{ 62809, 10, -4 },
{ 80129, 10, -4 },
{ 36828, 10, -4 },
{ 48063, 10, -4 },
{ 45838, 10, -4 },
{ 41828, 10, -4 },
{ 31828, 10, -4 },
{ 27818, 10, -4 },
{ 25593, 10, -4 },
{ 36828, 10, -4 },
{ 54149, 10, -4 },
{ 45488, 10, -4 },
{ 45488, 10, -4 },
{ 54149, 10, -4 },
{ 62809, 10, -4 },
{ 71469, 10, -4 },
{ 62809, 10, -4 },
{ 71469, 10, -4 },
{ 8879, 10, -3 },
{ 54149, 10, -4 },
{ 80129, 10, -4 },
{ 53649, 10, -4 },
{ 51928, 10, -4 },
{ 47217, 10, -4 },
{ 52038, 10, -4 },
{ 47414, 10, -4 },
{ 40448, 10, -4 },
{ 29138, 10, -4 },
{ 19549, 10, -4 },
{ 50858, 10, -4 },
{ 40119, 10, -4 },
{ 48779, 10, -4 },
{ 62809, 10, -4 },
{ 85689, 10, -4 },
{ 94159, 10, -4 },
{ 9189, 10, -3 },
{ 51048, 10, -4 },
{ 48779, 10, -4 },
{ 57248, 10, -4 },
{ 73929, 10, -4 },
{ 80129, 10, -4 },
{ 86329, 10, -4 }
},
y {
{ 17151, 10, -4 },
{ 4047, 10, -4 },
{ -5953, 10, -4 },
{ -35953, 10, -4 },
{ -25953, 10, -4 },
{ 19047, 10, -4 },
{ 33135, 10, -4 },
{ 23386, 10, -4 },
{ 40953, 10, -4 },
{ 40953, 10, -4 },
{ 23386, 10, -4 },
{ 33135, 10, -4 },
{ 9047, 10, -4 },
{ -10953, 10, -4 },
{ 4047, 10, -4 },
{ -5953, 10, -4 },
{ -20953, 10, -4 },
{ -5953, 10, -4 },
{ -10953, 10, -4 },
{ -25953, 10, -4 },
{ -20953, 10, -4 },
{ -10953, 10, -4 },
{ -40953, 10, -4 },
{ -35953, 10, -4 },
{ 30445, 10, -4 },
{ 37982, 10, -4 },
{ 17341, 10, -4 },
{ 23386, 10, -4 },
{ 43643, 10, -4 },
{ 46998, 10, -4 },
{ 46539, 10, -4 },
{ 34514, 10, -4 },
{ 7147, 10, -4 },
{ -9053, 10, -4 },
{ -24053, 10, -4 },
{ 247, 10, -4 },
{ -16323, 10, -4 },
{ -14053, 10, -4 },
{ -5584, 10, -4 },
{ -35584, 10, -4 },
{ -44053, 10, -4 },
{ -46323, 10, -4 },
{ -35953, 10, -4 },
{ -42153, 10, -4 },
{ -35953, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
17,
18,
19,
20
},
aid2 {
17,
18,
20,
19,
21,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 488, 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 5
},
{
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 0
},
{
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 5
},
{
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 '00000371E07A38000000000000000000000000000000000000003000
00000400000000010000001E00000000000C04C198063206830004008802215210008208002020
000888000E88C80D272284B11A84302225C6358AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro
-2H-azepin-7-one"
},
{
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 "1-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-3,4-di
hydro-2H-azepin-7-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-
dihydro-2H-azepin-7-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro
-2H-azepin-7-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro
-2H-azepin-7-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]-3,4-dihydro-2H-
azepin-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8-
9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3/b9-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FQRKTLQLLNVYMI-CMDGGOBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "331.14197277"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H21NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCCC=CC2=O"
},
{
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 { 651, 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 "331.14197277"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}