PC-Compounds ::= {
{
id {
id cid 60414291
},
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
},
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,
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,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
29,
29,
29
},
aid2 {
12,
24,
27,
25,
28,
26,
29,
9,
11,
12,
7,
8,
9,
30,
8,
31,
32,
33,
34,
10,
35,
36,
37,
38,
13,
39,
40,
14,
15,
16,
17,
41,
18,
42,
19,
43,
20,
44,
21,
45,
21,
46,
22,
23,
47,
24,
48,
26,
49,
25,
26,
28,
50,
51,
52,
53,
54,
55,
56
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 6,
bottom 10,
below 35,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 12,
lbottom 41,
right 17,
rtop 44,
rbottom 20,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 106882, 10, -4 },
{ 106882, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 80622, 10, -4 },
{ 43309, 10, -4 },
{ 31244, 10, -4 },
{ 26494, 10, -4 },
{ 48147, 10, -4 },
{ 43397, 10, -4 },
{ 3732, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 122051, 10, -4 },
{ 118033, 10, -4 },
{ 118033, 10, -4 },
{ 122051, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 }
},
y {
{ 1817, 10, -3 },
{ 8516, 10, -4 },
{ -12177, 10, -4 },
{ -2183, 10, -3 },
{ 317, 10, -3 },
{ 1817, 10, -3 },
{ 2683, 10, -3 },
{ 2683, 10, -3 },
{ 817, 10, -3 },
{ 317, 10, -3 },
{ -683, 10, -3 },
{ 817, 10, -3 },
{ -1183, 10, -3 },
{ 317, 10, -3 },
{ -2183, 10, -3 },
{ -683, 10, -3 },
{ 817, 10, -3 },
{ -2683, 10, -3 },
{ -1183, 10, -3 },
{ 317, 10, -3 },
{ -2183, 10, -3 },
{ 817, 10, -3 },
{ -683, 10, -3 },
{ 317, 10, -3 },
{ -683, 10, -3 },
{ -1183, 10, -3 },
{ 3378, 10, -4 },
{ -7038, 10, -4 },
{ -2683, 10, -3 },
{ 16565, 10, -4 },
{ 32936, 10, -4 },
{ 2471, 10, -3 },
{ 2471, 10, -3 },
{ 32936, 10, -4 },
{ 197, 10, -3 },
{ 8539, 10, -4 },
{ 7, 10, -3 },
{ -2199, 10, -4 },
{ -12656, 10, -4 },
{ -5754, 10, -4 },
{ -303, 10, -3 },
{ -2493, 10, -3 },
{ -63, 10, -3 },
{ 1437, 10, -3 },
{ -3303, 10, -3 },
{ -873, 10, -3 },
{ -2493, 10, -3 },
{ 1437, 10, -3 },
{ -993, 10, -3 },
{ 2317, 10, -4 },
{ 9215, 10, -4 },
{ -12875, 10, -4 },
{ -5977, 10, -4 },
{ -21461, 10, -4 },
{ -2993, 10, -3 },
{ -322, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
13,
15,
16,
18,
19,
20,
20,
22,
23,
24,
25
},
aid2 {
10,
15,
16,
18,
19,
21,
21,
22,
23,
24,
26,
25,
26
}
}
}
}
}
},
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 { 569, 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 7
},
{
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 '00000371E07A38000000000000000000000018000000000000003460
80000000000000914000001E00000000000D2CE198063206830004008802215210008208002020
000888000E8CC80D272284B11B86382AE5C6158AA98790E01C0E20000108000040004000021000
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-benzyl-N-(1-cyclopropylethyl)-3-(5-methoxy-2,3-dihyd
ro-1,4-benzodioxin-7-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-(1-cyclopropylethyl)-3-(5-methoxy-2,3-dihydro-1,4-be
nzodioxin-7-yl)-N-(phenylmethyl)-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-benzyl-N-(1-cyclopropylethyl)-3
-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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-benzyl-N-(1-cyclopropylethyl)-3-(5-methoxy-2,3-dihyd
ro-1,4-benzodioxin-7-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-(1-cyclopropylethyl)-3-(5-methoxy-2,3-dihydro-1,4-be
nzodioxin-7-yl)-N-(phenylmethyl)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-benzyl-N-(1-cyclopropylethyl)-3-(5-methoxy-2,3-dihyd
ro-1,4-benzodioxin-7-yl)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/C24H27NO4/c1-17(20-9-10-20)25(16-18-6-4-3-5-7-18)
23(26)11-8-19-14-21(27-2)24-22(15-19)28-12-13-29-24/h3-8,11,14-15,17,20H,9-10,
12-13,16H2,1-2H3/b11-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSMJWXUHQRFBCE-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 { 42, 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 "393.19400834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1CC1)N(CC2=CC=CC=C2)C(=O)C=CC3=CC4=C(C(=C3)OC)OCCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1CC1)N(CC2=CC=CC=C2)C(=O)/C=C/C3=CC4=C(C(=C3)OC)OCCO4"
},
{
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 "393.19400834"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}