PC-Compounds ::= {
{
id {
id cid 2932659
},
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
},
element {
o,
o,
o,
o,
n,
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,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
10,
11,
20,
21,
20,
10,
11,
14,
7,
8,
10,
24,
9,
11,
25,
12,
26,
27,
13,
28,
29,
13,
30,
31,
15,
16,
17,
32,
18,
33,
19,
34,
19,
35,
20,
22,
23,
36,
37,
38,
39,
40,
41,
42
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 25,
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
},
conformers {
{
x {
{ 49889, 10, -4 },
{ 49889, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 37977, 10, -4 },
{ 37977, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 104519, 10, -4 },
{ 107249, 10, -4 },
{ 115719, 10, -4 },
{ 117988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 }
},
y {
{ -17552, 10, -4 },
{ 17552, 10, -4 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -8047, 10, -4 },
{ 8047, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ -0, 10, 0 },
{ -11165, 10, -4 },
{ 11165, 10, -4 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ -2042, 10, -3 },
{ -2269, 10, -3 },
{ -1422, 10, -3 },
{ -31, 10, -2 },
{ 5369, 10, -4 },
{ 31, 10, -2 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
14,
14,
15,
16,
17,
18
},
aid2 {
8,
9,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 505, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000001600000003040
00000000000040010000001E00000000000D1CA1980232C883000400880225D258008200002502
00088801006CC8082632C0B59986310864C421C8E9879DD9239E88000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "isopropyl
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic
acid propan-2-yl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "propan-2-yl
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "propan-2-yl
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "propan-2-yl
4-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic
acid isopropyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H19NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-1
6(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-11,14-15H,5-6H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QRNVTWVBMDJUAE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "313.13140809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC(=O)C1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC(=O)C1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 637, 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 "313.13140809"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}