PC-Compounds ::= {
{
id {
id cid 60618618
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
9,
15,
10,
16,
14,
31,
20,
7,
20,
21,
7,
8,
13,
32,
33,
11,
18,
10,
14,
17,
26,
27,
17,
19,
22,
23,
34,
19,
16,
35,
36,
37,
38,
39,
24,
40,
41,
25,
42,
43,
44,
25,
45,
24,
46,
47,
48,
28,
49,
29,
50,
30,
51,
30,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 12,
lbottom 45,
right 25,
rtop 48,
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 {
{ 115542, 10, -4 },
{ 115542, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 4269, 10, -3 },
{ 126693, 10, -4 },
{ 130711, 10, -4 },
{ 130711, 10, -4 },
{ 126693, 10, -4 },
{ 97942, 10, -4 },
{ 14631, 10, -4 },
{ 83913, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 }
},
y {
{ -17847, 10, -4 },
{ 2847, 10, -4 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -12708, 10, -4 },
{ -2292, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -156, 10, -2 },
{ -18545, 10, -4 },
{ -11647, 10, -4 },
{ -3353, 10, -4 },
{ 3545, 10, -4 },
{ 87, 10, -2 },
{ 6, 10, -2 },
{ -156, 10, -2 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ 87, 10, -2 },
{ -237, 10, -2 },
{ -156, 10, -2 },
{ -87, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
18,
23,
26,
27,
28,
29
},
aid2 {
8,
13,
18,
10,
14,
17,
26,
27,
17,
19,
23,
19,
24,
24,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 602, 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 4
},
{
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 6
},
{
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 '00000371E07A38000000000000000000000000000000000000003460
C1000000000000915000001E00000000000C04E198063206830004008802215210008208002020
000888000E8CC80D272284B11B86382AE5C6158AA98790E0DC0EA0000108001040004000021000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy
l-N-[(2-phenylphenyl)methyl]prop-2-enamide"
},
{
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 "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy
l-N-[(2-phenylphenyl)methyl]-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-
N-methyl-N-[(2-phenylphenyl)methyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy
l-N-[(2-phenylphenyl)methyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy
l-N-[(2-phenylphenyl)methyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy
l-N-(2-phenylbenzyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H25NO4/c1-27(18-21-10-6-7-11-22(21)20-8-4-3-5-
9-20)25(28)13-12-19-16-23(29-2)26-24(17-19)30-14-15-31-26/h3-13,16-17H,14-15,1
8H2,1-2H3/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RUZSYYOCXJRDMQ-OUKQBFOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 46, 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 "415.17835828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H25NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)C=CC3=CC4=C(C(=C3)OC)OCCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)/C=C/C3=CC4=C(C(=C3)OC)OCC
O4"
},
{
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 { 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 "415.17835828"
}
},
count {
heavy-atom 31,
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
}
}
}