PC-Compounds ::= {
{
id {
id cid 70801940
},
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,
55
},
element {
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
23,
23,
24,
25,
25,
25,
26,
26
},
aid2 {
9,
22,
8,
49,
20,
25,
26,
27,
11,
22,
27,
11,
13,
14,
10,
15,
28,
18,
29,
30,
12,
17,
21,
31,
32,
33,
34,
35,
36,
37,
38,
39,
19,
22,
40,
41,
20,
42,
43,
44,
45,
27,
46,
47,
23,
24,
48,
24,
50,
53,
26,
51,
52,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 15,
below 28,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 84282, 10, -4 },
{ 94282, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 89651, 10, -4 },
{ 81182, 10, -4 },
{ 78913, 10, -4 },
{ 88913, 10, -4 },
{ 97382, 10, -4 },
{ 99651, 10, -4 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 66592, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 94651, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 94651, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 }
},
y {
{ -406, 10, -2 },
{ 594, 10, -2 },
{ 194, 10, -2 },
{ -56, 10, -2 },
{ 544, 10, -2 },
{ -406, 10, -2 },
{ -56, 10, -2 },
{ 544, 10, -2 },
{ -506, 10, -2 },
{ -556, 10, -2 },
{ 494, 10, -2 },
{ 394, 10, -2 },
{ 6306, 10, -3 },
{ 4574, 10, -3 },
{ -556, 10, -2 },
{ -256, 10, -2 },
{ 344, 10, -2 },
{ -656, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ 344, 10, -2 },
{ -356, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 94, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -475, 10, -2 },
{ -49774, 10, -4 },
{ -56677, 10, -4 },
{ 6616, 10, -3 },
{ 6843, 10, -3 },
{ 5996, 10, -3 },
{ 4264, 10, -3 },
{ 4037, 10, -3 },
{ 4884, 10, -3 },
{ -60969, 10, -4 },
{ -587, 10, -2 },
{ -50231, 10, -4 },
{ -19774, 10, -4 },
{ -26677, 10, -4 },
{ 375, 10, -2 },
{ -656, 10, -2 },
{ -718, 10, -2 },
{ -656, 10, -2 },
{ -26426, 10, -4 },
{ -19523, 10, -4 },
{ 375, 10, -2 },
{ 656, 10, -2 },
{ 132, 10, -2 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 213, 10, -2 },
{ 10226, 10, -4 },
{ 3323, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
12,
17,
20,
21,
23
},
aid2 {
15,
17,
21,
20,
23,
24,
24
}
}
}
}
}
},
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 { 501, 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 7
},
{
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 13
},
{
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
00000000000000010000001A00000800000C54A09802320E800006008802A0D208020208002420
000888014608C80D263284351A827920A4C0110AA987CBE8FC8E00000100000000000000020000
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-[2-[3-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl]
O4-sec-butyl butanedioate"
},
{
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 "butanedioic acid O4-butan-2-yl ester
O1-[2-[3-(2-hydroxy-2-methyl-1-oxopropyl)phenoxy]ethyl] 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-butan-2-yl
1-O-[2-[3-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] butanedioate"
},
{
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-butan-2-yl
1-O-[2-[3-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] butanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O4-butan-2-yl
O1-[2-[3-(2-methyl-2-oxidanyl-propanoyl)phenoxy]ethyl] butanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "succinic acid
O1-[2-[3-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl] ester O4-sec-butyl 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/C20H28O7/c1-5-14(2)27-18(22)10-9-17(21)26-12-11-2
5-16-8-6-7-15(13-16)19(23)20(3,4)24/h6-8,13-14,24H,5,9-12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GNYNCLCICOAAMB-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 { 25, 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 "380.18350323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H28O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)OC(=O)CCC(=O)OCCOC1=CC=CC(=C1)C(=O)C(C)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)OC(=O)CCC(=O)OCCOC1=CC=CC(=C1)C(=O)C(C)(C)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 { 991, 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 "380.18350323"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}