PC-Compounds ::= {
{
id {
id cid 4369759
},
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
},
element {
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
8,
10,
7,
13,
9,
10,
13,
20,
12,
15,
34,
8,
9,
26,
11,
27,
28,
29,
16,
30,
12,
31,
13,
15,
17,
32,
33,
19,
21,
22,
18,
35,
36,
20,
37,
38,
20,
39,
23,
40,
24,
41,
25,
42,
25,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 9,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 11,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 3,
bottom 16,
below 30,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 6358, 10, -3 },
{ 45981, 10, -4 },
{ 72641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 6358, 10, -3 },
{ 72641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 81282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 81244, 10, -4 },
{ 98602, 10, -4 },
{ 89884, 10, -4 },
{ 98564, 10, -4 },
{ 54593, 10, -4 },
{ 54593, 10, -4 },
{ 59534, 10, -4 },
{ 67517, 10, -4 },
{ 72605, 10, -4 },
{ 45981, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 23291, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 4269, 10, -3 },
{ 89985, 10, -4 },
{ 75862, 10, -4 },
{ 103984, 10, -4 },
{ 8986, 10, -3 },
{ 103921, 10, -4 }
},
y {
{ -448, 10, -3 },
{ -24827, 10, -4 },
{ -20035, 10, -4 },
{ -24827, 10, -4 },
{ 25173, 10, -4 },
{ -4827, 10, -4 },
{ -19827, 10, -4 },
{ -9827, 10, -4 },
{ -25173, 10, -4 },
{ -9619, 10, -4 },
{ -4827, 10, -4 },
{ -9827, 10, -4 },
{ -19827, 10, -4 },
{ 10173, 10, -4 },
{ 5173, 10, -4 },
{ -4585, 10, -4 },
{ 20173, 10, -4 },
{ 25173, 10, -4 },
{ 10173, 10, -4 },
{ 20173, 10, -4 },
{ -9552, 10, -4 },
{ 5415, 10, -4 },
{ -4518, 10, -4 },
{ 10448, 10, -4 },
{ 5481, 10, -4 },
{ -26026, 10, -4 },
{ -3627, 10, -4 },
{ -29871, 10, -4 },
{ -29964, 10, -4 },
{ -3419, 10, -4 },
{ 1373, 10, -4 },
{ 1125, 10, -3 },
{ 4347, 10, -4 },
{ -7927, 10, -4 },
{ 25999, 10, -4 },
{ 19097, 10, -4 },
{ 29923, 10, -4 },
{ 29923, 10, -4 },
{ 7073, 10, -4 },
{ -15752, 10, -4 },
{ 8494, 10, -4 },
{ -7598, 10, -4 },
{ 16648, 10, -4 },
{ 8602, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
16,
16,
21,
22,
23,
24
},
aid2 {
9,
11,
16,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 605, 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 6
},
{
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 1
},
{
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 '00000371E07A38000000000000000000000000000000000000003440
81000000000000810000001E00100000000C1CB19803300882C004008802A4D248000200002002
000888018008C81B263280B138A7300025D0019EA9C798C1200E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-
pyrano[3,2-d][1,3]dioxin-6-one"
},
{
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 "7-[(3-oxo-1-cyclohexenyl)amino]-2-phenyl-4a,8a-dihydro-4H-
pyrano[3,2-d][1,3]dioxin-6-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-
pyrano[3,2-d][1,3]dioxin-6-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(3-oxidanylidenecyclohexen-1-yl)amino]-2-phenyl-4a,8a-d
ihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(3-ketocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H
-pyrano[3,2-d][1,3]dioxin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-
18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9-10,16-17,19-20H,4,7-8,11H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WIDOMGFQDHPMIW-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 { 19, 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 "341.12632271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H19NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC(=CC(=O)C1)NC2=CC3C(COC(O3)C4=CC=CC=C4)OC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC(=CC(=O)C1)NC2=CC3C(COC(O3)C4=CC=CC=C4)OC2=O"
},
{
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 { 739, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.12632271"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}