PC-Compounds ::= {
{
id {
id cid 69157239
},
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
},
element {
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
6,
8,
7,
9,
10,
17,
16,
16,
18,
19,
7,
10,
12,
9,
20,
21,
22,
23,
13,
12,
13,
14,
24,
25,
15,
26,
16,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 11,
lbottom 26,
right 15,
rtop 16,
rbottom 27,
parity any,
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
},
conformers {
{
x {
{ 89561, 10, -4 },
{ 89561, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 100712, 10, -4 },
{ 10473, 10, -3 },
{ 10473, 10, -3 },
{ 100712, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ -7847, 10, -4 },
{ 12847, 10, -4 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -2708, 10, -4 },
{ 7708, 10, -4 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -8545, 10, -4 },
{ -1647, 10, -4 },
{ 6647, 10, -4 },
{ 13545, 10, -4 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ 187, 10, -2 },
{ 13, 10, -2 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 },
{ 17869, 10, -4 },
{ 156, 10, -2 },
{ 7131, 10, -4 },
{ -25, 10, -2 },
{ -87, 10, -2 },
{ -25, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed
},
aid1 {
6,
6,
7,
10,
11,
11,
14
},
aid2 {
7,
10,
12,
13,
12,
13,
15
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 342, 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 3
},
{
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 '00000371E07238000000000000000000000000000000000000003440
00000000000000910000001E00000000000C04A198063206830004008802215210008208002020
000888000E88C80D272284311A823822A5C2150AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethy
l-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 "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethy
l-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 "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylprop-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 "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethy
lprop-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 "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethy
l-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 "3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethy
l-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/C14H17NO4/c1-15(2)13(16)5-4-10-8-11(17-3)14-12(9-
10)18-6-7-19-14/h4-5,8-9H,6-7H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BJNILWWRXDBTBE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "263.11575802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H17NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2"
},
{
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 "263.11575802"
}
},
count {
heavy-atom 19,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}