PC-Compounds ::= {
{
id {
id cid 70349380
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19
},
aid2 {
7,
9,
19,
20,
9,
20,
6,
7,
21,
22,
8,
23,
24,
25,
26,
27,
28,
29,
13,
11,
12,
16,
14,
30,
15,
31,
18,
32,
17,
33,
17,
34,
19,
35,
36,
20,
37,
38
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 9,
lbottom 32,
right 18,
rtop 20,
rbottom 37,
parity same,
type planar
},
planar {
left 16,
ltop 10,
lbottom 35,
right 19,
rtop 2,
rbottom 38,
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,
37,
38
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 54641, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ 294, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ 94, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ -156, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 294, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ 244, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 3415, 10, -3 },
{ 3415, 10, -3 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 24031, 10, -4 },
{ 325, 10, -2 },
{ 34769, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 356, 10, -2 },
{ -337, 10, -2 },
{ -337, 10, -2 },
{ -25, 10, -2 },
{ -418, 10, -2 },
{ 275, 10, -2 },
{ -37, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed
},
aid1 {
10,
10,
11,
12,
14,
15,
16
},
aid2 {
11,
12,
14,
15,
17,
17,
19
}
}
}
}
}
},
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 { 352, 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 9
},
{
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 '00000371E07838000000000000000000000000000000000000003000
00000000000000010000001A00000000000C00A09802320880000400880220D208000208002020
000888000000C808242280311082300024800008A9870080000E00000000000000000000000000
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-butyl 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 O1-butyl ester O4-(2-phenylethenyl)
ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-O-butyl 4-O-(2-phenylethenyl)
(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 "1-O-butyl 4-O-(2-phenylethenyl) (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 "O1-butyl O4-(2-phenylethenyl) (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-butyl 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/C16H18O4/c1-2-3-12-19-15(17)9-10-16(18)20-13-11-1
4-7-5-4-6-8-14/h4-11,13H,2-3,12H2,1H3/b10-9-,13-11?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UFKCWNJPBFZPHP-VAKZUCJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "274.12050905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H18O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCOC(=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 "CCCCOC(=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 "274.12050905"
}
},
count {
heavy-atom 20,
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
}
}
}