PC-Compounds ::= {
{
id {
id cid 60424404
},
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
},
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,
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,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
11,
17,
22,
19,
23,
21,
24,
9,
10,
11,
7,
8,
9,
25,
8,
26,
27,
28,
29,
30,
31,
12,
32,
33,
13,
14,
34,
35,
15,
36,
37,
38,
39,
16,
40,
17,
18,
20,
19,
41,
21,
21,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 11,
lbottom 36,
right 15,
rtop 40,
rbottom 16,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 76962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 67578, 10, -4 },
{ 83038, 10, -4 },
{ 87788, 10, -4 },
{ 81711, 10, -4 },
{ 72212, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 6001, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 2067, 10, -3 },
{ -933, 10, -3 },
{ -2933, 10, -3 },
{ -3933, 10, -3 },
{ 2067, 10, -3 },
{ 3567, 10, -3 },
{ 3567, 10, -3 },
{ 4433, 10, -3 },
{ 3067, 10, -3 },
{ 1567, 10, -3 },
{ 1567, 10, -3 },
{ 2067, 10, -3 },
{ 567, 10, -3 },
{ 1567, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -2433, 10, -3 },
{ -2933, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -4433, 10, -3 },
{ 40054, 10, -4 },
{ 29564, 10, -4 },
{ 3779, 10, -3 },
{ 48315, 10, -4 },
{ 48315, 10, -4 },
{ 36496, 10, -4 },
{ 29593, 10, -4 },
{ 1092, 10, -3 },
{ 1092, 10, -3 },
{ 25419, 10, -4 },
{ 25419, 10, -4 },
{ 257, 10, -3 },
{ 103, 10, -2 },
{ 1257, 10, -3 },
{ 21039, 10, -4 },
{ 377, 10, -3 },
{ -1123, 10, -3 },
{ -2743, 10, -3 },
{ -8961, 10, -4 },
{ -1743, 10, -3 },
{ -197, 10, -2 },
{ -297, 10, -2 },
{ -2123, 10, -3 },
{ -18961, 10, -4 },
{ -38961, 10, -4 },
{ -4743, 10, -3 },
{ -497, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 422, 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 9
},
{
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 '00000371E07A38000000000000000000000018000000000000003000
00000000000000010000001E00000000000D04C198063206830004008802215210008208002020
000888000E88C80D272284B11A84302225C6158AA987C0E03C0E21000108000840004200021000
108000000000000000'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-(cyclopropylmethyl)-N-propyl-3-(2,4,5-trimethoxyphen
yl)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-(cyclopropylmethyl)-N-propyl-3-(2,4,5-trimethoxyphen
yl)-2-propenamide"
},
{
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-(cyclopropylmethyl)-N-propyl-3-
(2,4,5-trimethoxyphenyl)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-(cyclopropylmethyl)-N-propyl-3-(2,4,5-trimethoxyphen
yl)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-(cyclopropylmethyl)-N-propyl-3-(2,4,5-trimethoxyphen
yl)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)-3-asaryl-N-(cyclopropylmethyl)-N-propyl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H27NO4/c1-5-10-20(13-14-6-7-14)19(21)9-8-15-11
-17(23-3)18(24-4)12-16(15)22-2/h8-9,11-12,14H,5-7,10,13H2,1-4H3/b9-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HISZTKQEJKWCST-CMDGGOBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "333.19400834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H27NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CC1CC1)C(=O)C=CC2=CC(=C(C=C2OC)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 "CCCN(CC1CC1)C(=O)/C=C/C2=CC(=C(C=C2OC)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 "333.19400834"
}
},
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
}
}
}