PC-Compounds ::= {
{
id {
id cid 60434846
},
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
},
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25
},
aid2 {
12,
18,
23,
19,
24,
22,
25,
6,
7,
12,
8,
10,
26,
9,
27,
28,
13,
29,
30,
11,
31,
32,
33,
34,
35,
14,
36,
37,
15,
38,
39,
40,
41,
42,
43,
17,
44,
17,
20,
21,
45,
19,
20,
22,
46,
22,
47,
24,
48,
49,
50,
51,
52,
53,
54
},
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 26,
parity any,
type tetrahedral
},
planar {
left 15,
ltop 12,
lbottom 44,
right 17,
rtop 45,
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,
52,
53,
54
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 106882, 10, -4 },
{ 106882, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 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 {
{ 225, 10, -2 },
{ 12847, 10, -4 },
{ -7847, 10, -4 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 7708, 10, -4 },
{ -2708, 10, -4 },
{ -225, 10, -2 },
{ 63, 10, -2 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ 2751, 10, -4 },
{ 2751, 10, -4 },
{ -1674, 10, -4 },
{ -8577, 10, -4 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ 17869, 10, -4 },
{ 156, 10, -2 },
{ 7131, 10, -4 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 },
{ 13, 10, -2 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ 6647, 10, -4 },
{ 13545, 10, -4 },
{ -8545, 10, -4 },
{ -1647, 10, -4 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
16,
16,
18,
18,
19,
21
},
aid2 {
10,
20,
21,
19,
20,
22,
22
}
}
}
}
}
},
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 { 439, 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 8
},
{
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 '00000371E07A38000000000000000000000000000000000000003440
00000000000000910000001E00000000000C2CE198063206830004008802215210008208002020
000888000E88C80D272284B11A863822A5C6158AA98780E01C0E20000108000040004000021000
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 "(E)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)
-N-sec-butyl-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)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benz
odioxin-7-yl)-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)-N-butan-2-yl-N-butyl-3-(5-methoxy
-2,3-dihydro-1,4-benzodioxin-7-yl)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)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benz
odioxin-7-yl)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)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benz
odioxin-7-yl)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)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)
-N-sec-butyl-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/C20H29NO4/c1-5-7-10-21(15(3)6-2)19(22)9-8-16-13-1
7(23-4)20-18(14-16)24-11-12-25-20/h8-9,13-15H,5-7,10-12H2,1-4H3/b9-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AGZCCKQGMQSDKR-CMDGGOBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "347.20965841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H29NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCN(C(C)CC)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 "CCCCN(C(C)CC)C(=O)/C=C/C1=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 "347.20965841"
}
},
count {
heavy-atom 25,
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
}
}
}