PC-Compounds ::= {
{
id {
id cid 656186
},
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,
o,
n,
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,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
7,
26,
8,
27,
11,
15,
20,
15,
7,
13,
24,
8,
9,
10,
11,
12,
14,
13,
15,
12,
16,
17,
18,
25,
19,
28,
29,
30,
31,
19,
32,
33,
21,
34,
35,
22,
36,
37,
23,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 8,
below 9,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 10,
below 11,
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 {
{ 37183, 10, -4 },
{ 61454, 10, -4 },
{ 56151, 10, -4 },
{ 78327, 10, -4 },
{ 73003, 10, -4 },
{ 4837, 10, -3 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 37183, 10, -4 },
{ 61391, 10, -4 },
{ 50274, 10, -4 },
{ 40274, 10, -4 },
{ 58311, 10, -4 },
{ 27029, 10, -4 },
{ 70907, 10, -4 },
{ 33424, 10, -4 },
{ 64189, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 87842, 10, -4 },
{ 95262, 10, -4 },
{ 104778, 10, -4 },
{ 112198, 10, -4 },
{ 44734, 10, -4 },
{ 25182, 10, -4 },
{ 37832, 10, -4 },
{ 60806, 10, -4 },
{ 35408, 10, -4 },
{ 59173, 10, -4 },
{ 67833, 10, -4 },
{ 69204, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 92735, 10, -4 },
{ 84941, 10, -4 },
{ 9037, 10, -3 },
{ 98164, 10, -4 },
{ 109671, 10, -4 },
{ 101877, 10, -4 },
{ 108042, 10, -4 },
{ 116798, 10, -4 },
{ 116355, 10, -4 }
},
y {
{ -8853, 10, -4 },
{ 878, 10, -3 },
{ 20503, 10, -4 },
{ -6592, 10, -4 },
{ 989, 10, -3 },
{ -12422, 10, -4 },
{ -2975, 10, -4 },
{ 2902, 10, -4 },
{ 2902, 10, -4 },
{ -2961, 10, -4 },
{ 12413, 10, -4 },
{ 12413, 10, -4 },
{ -12413, 10, -4 },
{ 58, 10, -3 },
{ 112, 10, -4 },
{ 2026, 10, -3 },
{ -20503, 10, -4 },
{ 8267, 10, -4 },
{ 18173, 10, -4 },
{ -3518, 10, -4 },
{ -10222, 10, -4 },
{ -7149, 10, -4 },
{ -13853, 10, -4 },
{ -17444, 10, -4 },
{ -5338, 10, -4 },
{ -15019, 10, -4 },
{ 14946, 10, -4 },
{ 26134, 10, -4 },
{ -24148, 10, -4 },
{ -25519, 10, -4 },
{ -16859, 10, -4 },
{ 6954, 10, -4 },
{ 22797, 10, -4 },
{ 29, 10, -3 },
{ 1961, 10, -4 },
{ -14031, 10, -4 },
{ -15702, 10, -4 },
{ -334, 10, -3 },
{ -1669, 10, -4 },
{ -18453, 10, -4 },
{ -18009, 10, -4 },
{ -9252, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
12,
14,
16,
18
},
aid2 {
1,
2,
12,
14,
16,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 571, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000001820000003000
00000000100060010000001E00100800000C4CA19802320882C006008802A4D248028200002400
00088801400CC90B263E80B51186710865F00199B9C7FFFCF6CE80000000001000000000000000
200001A0000D280000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl
3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-c
arboxylic acid butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl
3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3
-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl
3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl
2-methyl-3a,8b-bis(oxidanyl)-4-oxidanylidene-1H-indeno[1,2-b]pyrrole-3-carbox
ylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3a,8b-dihydroxy-4-keto-2-methyl-1H-indeno[1,2-b]pyrrole-3-
carboxylic acid butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8
-6-5-7-11(12)14(19)16(13,17)21/h5-8,18,21-22H,3-4,9H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MIQWYWWCDGGBGC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "317.12632271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H19NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "317.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC(=O)C1=C(NC2(C1(C(=O)C3=CC=CC=C32)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC(=O)C1=C(NC2(C1(C(=O)C3=CC=CC=C32)O)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 959, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "317.12632271"
}
},
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 3
}
}
}