PC-Compounds ::= {
{
id {
id cid 51287151
},
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,
51,
52,
53,
54
},
element {
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
14,
20,
23,
21,
24,
22,
25,
6,
13,
14,
7,
8,
26,
9,
27,
28,
10,
29,
30,
11,
31,
32,
12,
33,
34,
12,
35,
36,
37,
38,
39,
40,
41,
15,
16,
42,
17,
43,
18,
19,
21,
44,
20,
45,
22,
22,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 14,
lbottom 42,
right 16,
rtop 43,
rbottom 17,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 51906, 10, -4 },
{ 101906, 10, -4 },
{ 101906, 10, -4 },
{ 111906, 10, -4 },
{ 51906, 10, -4 },
{ 41906, 10, -4 },
{ 37568, 10, -4 },
{ 37568, 10, -4 },
{ 27818, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 56906, 10, -4 },
{ 56906, 10, -4 },
{ 66906, 10, -4 },
{ 71906, 10, -4 },
{ 81906, 10, -4 },
{ 86906, 10, -4 },
{ 86906, 10, -4 },
{ 96906, 10, -4 },
{ 96906, 10, -4 },
{ 101906, 10, -4 },
{ 96906, 10, -4 },
{ 96906, 10, -4 },
{ 116906, 10, -4 },
{ 45205, 10, -4 },
{ 37568, 10, -4 },
{ 43612, 10, -4 },
{ 43612, 10, -4 },
{ 37568, 10, -4 },
{ 22971, 10, -4 },
{ 30508, 10, -4 },
{ 30508, 10, -4 },
{ 22971, 10, -4 },
{ 13955, 10, -4 },
{ 1731, 10, -3 },
{ 1731, 10, -3 },
{ 13955, 10, -4 },
{ 62276, 10, -4 },
{ 60006, 10, -4 },
{ 51537, 10, -4 },
{ 70006, 10, -4 },
{ 68806, 10, -4 },
{ 83806, 10, -4 },
{ 83806, 10, -4 },
{ 102276, 10, -4 },
{ 93806, 10, -4 },
{ 91537, 10, -4 },
{ 91537, 10, -4 },
{ 93806, 10, -4 },
{ 102276, 10, -4 },
{ 111537, 10, -4 },
{ 120006, 10, -4 },
{ 122276, 10, -4 }
},
y {
{ -1287, 10, -4 },
{ 16033, 10, -4 },
{ -18608, 10, -4 },
{ -1287, 10, -4 },
{ 16033, 10, -4 },
{ 16033, 10, -4 },
{ 7024, 10, -4 },
{ 25043, 10, -4 },
{ 4798, 10, -4 },
{ 27268, 10, -4 },
{ 11033, 10, -4 },
{ 21033, 10, -4 },
{ 24693, 10, -4 },
{ 7373, 10, -4 },
{ 7373, 10, -4 },
{ -1287, 10, -4 },
{ -1287, 10, -4 },
{ -9948, 10, -4 },
{ 7373, 10, -4 },
{ 7373, 10, -4 },
{ -9948, 10, -4 },
{ -1287, 10, -4 },
{ 24693, 10, -4 },
{ -27268, 10, -4 },
{ -9948, 10, -4 },
{ 10784, 10, -4 },
{ 823, 10, -4 },
{ 5644, 10, -4 },
{ 26423, 10, -4 },
{ 31243, 10, -4 },
{ 933, 10, -4 },
{ -788, 10, -4 },
{ 32854, 10, -4 },
{ 31134, 10, -4 },
{ 12413, 10, -4 },
{ 5447, 10, -4 },
{ 26619, 10, -4 },
{ 19654, 10, -4 },
{ 21593, 10, -4 },
{ 30063, 10, -4 },
{ 27793, 10, -4 },
{ 12742, 10, -4 },
{ -6657, 10, -4 },
{ -15317, 10, -4 },
{ 12742, 10, -4 },
{ 27793, 10, -4 },
{ 30063, 10, -4 },
{ 21593, 10, -4 },
{ -24168, 10, -4 },
{ -32637, 10, -4 },
{ -30368, 10, -4 },
{ -13048, 10, -4 },
{ -15317, 10, -4 },
{ -6848, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
21
},
aid2 {
18,
19,
21,
20,
22,
22
}
}
}
}
}
},
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 { 417, 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 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 0
},
{
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 6
},
{
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 '00000371E07A38000000000000000000000000000000000000003000
00000600000000010000001E00000000000C2CC198063206830004008802215210008208002020
000888000E88C80D272284B11A84302225C6158AA98790E01C0E20000108000040004000021000
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-
2-enamide"
},
{
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-2-pr
openamide"
},
{
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-t
rimethoxyphenyl)prop-2-enamide"
},
{
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-
2-enamide"
},
{
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-
2-enamide"
},
{
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 "(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)acryl
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H29NO4/c1-21(16-9-7-5-6-8-10-16)19(22)12-11-15
-13-17(23-2)20(25-4)18(14-15)24-3/h11-14,16H,5-10H2,1-4H3/b12-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SVTUOHPFVZJYRX-VAWYXSNFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "347.20965841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H29NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCCCC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCCCC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC"
},
{
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 { 48, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.20965841"
}
},
count {
heavy-atom 25,
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
}
}
}