PC-Compounds ::= {
{
id {
id cid 70253270
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
18,
18,
19,
19
},
aid2 {
12,
16,
13,
17,
16,
17,
6,
7,
10,
8,
20,
9,
21,
11,
22,
11,
23,
12,
24,
25,
26,
18,
27,
28,
15,
16,
29,
17,
30,
19,
31,
32,
33
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 24,
right 12,
rtop 1,
rbottom 26,
parity any,
type planar
},
planar {
left 14,
ltop 16,
lbottom 29,
right 15,
rtop 17,
rbottom 30,
parity same,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ 94, 10, -2 },
{ 294, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ -156, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -337, 10, -2 },
{ -337, 10, -2 },
{ -25, 10, -2 },
{ -418, 10, -2 },
{ -37, 10, -2 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 275, 10, -2 },
{ 356, 10, -2 },
{ 356, 10, -2 },
{ 182, 10, -2 },
{ 275, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed
},
aid1 {
5,
5,
6,
7,
8,
9,
10
},
aid2 {
6,
7,
8,
9,
11,
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 362, 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 '00000371C07038000000000000000000000000000000000000003000
00000000000000010000001A00000000000C00A09802300880000400880220D208000208002020
000888000000C808242280311082300020800008A9870080000E00000000000000000000000000
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 "O1-allyl O4-styryl (Z)-but-2-enedioate"
},
{
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 "(Z)-2-butenedioic acid O4-(2-phenylethenyl) ester
O1-prop-2-enyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-O-(2-phenylethenyl) 1-O-prop-2-enyl
(Z)-but-2-enedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-O-(2-phenylethenyl) 1-O-prop-2-enyl (Z)-but-2-enedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O4-(2-phenylethenyl) O1-prop-2-enyl (Z)-but-2-enedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-but-2-enedioic acid O1-allyl ester O4-styryl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H14O4/c1-2-11-18-14(16)8-9-15(17)19-12-10-13-6
-4-3-5-7-13/h2-10,12H,1,11H2/b9-8-,12-10?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KBCRQJZSFHLUKJ-RUDQTMJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "258.08920892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H14O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C=CCOC(=O)C=CC(=O)OC=CC1=CC=CC=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C=CCOC(=O)/C=C\C(=O)OC=CC1=CC=CC=C1"
},
{
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 { 526, 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 "258.08920892"
}
},
count {
heavy-atom 19,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}