PC-Compounds ::= {
{
id {
id cid 2930528
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
29,
29,
29
},
aid2 {
16,
41,
16,
21,
22,
21,
28,
29,
28,
10,
15,
37,
9,
10,
11,
30,
12,
13,
31,
16,
32,
14,
33,
34,
15,
17,
14,
35,
36,
18,
19,
38,
20,
39,
20,
21,
40,
23,
24,
25,
28,
26,
42,
27,
43,
27,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 8,
bottom 16,
below 32,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 61381, 10, -4 },
{ 4406, 10, -3 },
{ 87303, 10, -4 },
{ 78701, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 2, 10, 0 },
{ 52619, 10, -4 },
{ 43958, 10, -4 },
{ 43798, 10, -4 },
{ 61719, 10, -4 },
{ 52778, 10, -4 },
{ 61799, 10, -4 },
{ 5274, 10, -3 },
{ 61342, 10, -4 },
{ 69983, 10, -4 },
{ 52663, 10, -4 },
{ 69944, 10, -4 },
{ 52624, 10, -4 },
{ 61265, 10, -4 },
{ 78662, 10, -4 },
{ 87265, 10, -4 },
{ 34642, 10, -4 },
{ 34642, 10, -4 },
{ 49328, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 2391, 10, -3 },
{ 138, 10, -2 },
{ 57988, 10, -4 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 6718, 10, -3 },
{ 52619, 10, -4 },
{ 47305, 10, -4 },
{ 75302, 10, -4 },
{ 47243, 10, -4 },
{ 61241, 10, -4 },
{ 93465, 10, -4 },
{ 87241, 10, -4 },
{ 81065, 10, -4 }
},
y {
{ -44763, 10, -4 },
{ -44763, 10, -4 },
{ 20963, 10, -4 },
{ 20896, 10, -4 },
{ 36063, 10, -4 },
{ 2103, 10, -3 },
{ -24763, 10, -4 },
{ -24763, 10, -4 },
{ -14763, 10, -4 },
{ -29763, 10, -4 },
{ -2781, 10, -3 },
{ -9763, 10, -4 },
{ -11716, 10, -4 },
{ -19763, 10, -4 },
{ -14763, 10, -4 },
{ -39763, 10, -4 },
{ 652, 10, -4 },
{ -9694, 10, -4 },
{ 593, 10, -3 },
{ 722, 10, -4 },
{ 1593, 10, -3 },
{ 30963, 10, -4 },
{ 35996, 10, -4 },
{ 3593, 10, -3 },
{ 45996, 10, -4 },
{ 4593, 10, -3 },
{ 50963, 10, -4 },
{ 3103, 10, -3 },
{ 46063, 10, -4 },
{ -30928, 10, -4 },
{ -8598, 10, -4 },
{ -32863, 10, -4 },
{ -30902, 10, -4 },
{ -33479, 10, -4 },
{ -5822, 10, -4 },
{ -19763, 10, -4 },
{ -27863, 10, -4 },
{ 369, 10, -3 },
{ -12856, 10, -4 },
{ 3801, 10, -4 },
{ -50963, 10, -4 },
{ 32809, 10, -4 },
{ 49117, 10, -4 },
{ 49009, 10, -4 },
{ 57163, 10, -4 },
{ 46087, 10, -4 },
{ 52263, 10, -4 },
{ 46039, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
12,
12,
15,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
11,
13,
16,
15,
17,
18,
19,
20,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 691, 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 7
},
{
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 2
},
{
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 6
},
{
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 '00000371E07A38000000000000000000000000000001000000003C60
80000000000040B14000001E00100800000D2CC1980632CE82C00600880224D248008208002522
000888818E6CC80E2736C4B5BB867B68E5F011D8E98798D9F39E88000200000A00001000040000
140000000000000000'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 "8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-
3H-cyclopenta[c]quinoline-4-carboxylic acid"
},
{
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 "8-[(2-methoxycarbonylphenoxy)-oxomethyl]-3a,4,5,9b-tetrahy
dro-3H-cyclopenta[c]quinoline-4-carboxylic acid"
},
{
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 "8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid"
},
{
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 "8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-
3H-cyclopenta[c]quinoline-4-carboxylic acid"
},
{
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 "8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-
3H-cyclopenta[c]quinoline-4-carboxylic acid"
},
{
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 "8-(2-carbomethoxyphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-
cyclopenta[c]quinoline-4-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)1
2-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2
,1H3,(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYNSFZVUENDLBC-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 { 37, 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 "393.12123733"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H19NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=CC=CC=C1OC(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=CC=CC=C1OC(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C(=O)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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.12123733"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}