PC-Compounds ::= {
{
id {
id cid 60260210
},
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,
55,
56,
57
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
12,
21,
24,
22,
25,
23,
26,
6,
9,
12,
7,
8,
27,
8,
28,
29,
30,
31,
10,
11,
32,
13,
14,
33,
34,
35,
36,
16,
15,
37,
38,
39,
40,
41,
42,
43,
44,
17,
45,
18,
46,
19,
20,
22,
47,
21,
48,
23,
23,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
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,
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 {
tetrahedral {
center 9,
above 5,
top 10,
bottom 11,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 14,
below 33,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 12,
lbottom 45,
right 17,
rtop 46,
rbottom 18,
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,
55,
56,
57
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 6929, 10, -3 },
{ 74127, 10, -4 },
{ 69378, 10, -4 },
{ 57225, 10, -4 },
{ 52475, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 2317, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ -3683, 10, -3 },
{ 2317, 10, -3 },
{ 3317, 10, -3 },
{ 4183, 10, -3 },
{ 4183, 10, -3 },
{ 1817, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ 1817, 10, -3 },
{ 1817, 10, -3 },
{ 3317, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ 317, 10, -3 },
{ -683, 10, -3 },
{ -1183, 10, -3 },
{ -1183, 10, -3 },
{ -2183, 10, -3 },
{ -2183, 10, -3 },
{ -2683, 10, -3 },
{ -2183, 10, -3 },
{ -2183, 10, -3 },
{ -4183, 10, -3 },
{ 31565, 10, -4 },
{ 3971, 10, -3 },
{ 47936, 10, -4 },
{ 47936, 10, -4 },
{ 3971, 10, -3 },
{ 1507, 10, -3 },
{ 2627, 10, -3 },
{ 817, 10, -3 },
{ 197, 10, -3 },
{ 817, 10, -3 },
{ 1342, 10, -3 },
{ 1342, 10, -3 },
{ 3317, 10, -3 },
{ 3937, 10, -3 },
{ 3317, 10, -3 },
{ 178, 10, -2 },
{ 2627, 10, -3 },
{ 28539, 10, -4 },
{ 507, 10, -3 },
{ 627, 10, -3 },
{ -873, 10, -3 },
{ -873, 10, -3 },
{ -16461, 10, -4 },
{ -1873, 10, -3 },
{ -272, 10, -2 },
{ -272, 10, -2 },
{ -1873, 10, -3 },
{ -16461, 10, -4 },
{ -36461, 10, -4 },
{ -4493, 10, -3 },
{ -472, 10, -2 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
18,
18,
19,
20,
21,
22
},
aid2 {
11,
14,
19,
20,
22,
21,
23,
23
}
}
}
}
}
},
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 { 463, 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
00000000000000010000001E00000000000D2CC198063206830004008802215210008208002020
000888000E88C80D272284B11A84302225C6158AA98780E01C0E20000108000040004000021000
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-cyclopropyl-N-(1,2-dimethylbutyl)-3-(3,4,5-trimethox
yphenyl)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-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimeth
oxyphenyl)-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-cyclopropyl-N-(3-methylpentan-2
-yl)-3-(3,4,5-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-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimeth
oxyphenyl)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-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimeth
oxyphenyl)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-cyclopropyl-N-(1,2-dimethylbutyl)-3-(3,4,5-trimethox
yphenyl)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/C21H31NO4/c1-7-14(2)15(3)22(17-9-10-17)20(23)11-8
-16-12-18(24-4)21(26-6)19(13-16)25-5/h8,11-15,17H,7,9-10H2,1-6H3/b11-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BZZBMSAGGPDNMM-DHZHZOJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "361.22530847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H31NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C)N(C1CC1)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 "CCC(C)C(C)N(C1CC1)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 "361.22530847"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}