PC-Compounds ::= {
{
id {
id cid 2914536
},
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,
n,
c,
c,
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,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
14,
41,
14,
19,
20,
19,
8,
13,
37,
7,
8,
9,
30,
10,
11,
31,
14,
32,
12,
33,
34,
13,
15,
12,
35,
36,
16,
17,
38,
18,
39,
18,
19,
40,
21,
24,
22,
42,
23,
26,
25,
27,
25,
43,
44,
28,
45,
29,
46,
29,
47,
48
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 11,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 6,
bottom 14,
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 },
{ 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 },
{ 69944, 10, -4 },
{ 61265, 10, -4 },
{ 52663, 10, -4 },
{ 52624, 10, -4 },
{ 79025, 10, -4 },
{ 61064, 10, -4 },
{ 79065, 10, -4 },
{ 70024, 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 },
{ 75364, 10, -4 },
{ 47305, 10, -4 },
{ 47243, 10, -4 },
{ 8437, 10, -3 },
{ 55648, 10, -4 },
{ 84434, 10, -4 },
{ 69976, 10, -4 }
},
y {
{ -52626, 10, -4 },
{ -52626, 10, -4 },
{ 131, 10, -2 },
{ 13033, 10, -4 },
{ -32626, 10, -4 },
{ -32626, 10, -4 },
{ -22626, 10, -4 },
{ -37626, 10, -4 },
{ -35673, 10, -4 },
{ -17626, 10, -4 },
{ -19579, 10, -4 },
{ -27626, 10, -4 },
{ -22626, 10, -4 },
{ -47626, 10, -4 },
{ -7211, 10, -4 },
{ -17558, 10, -4 },
{ -1933, 10, -4 },
{ -7142, 10, -4 },
{ 8066, 10, -4 },
{ 231, 10, -2 },
{ 28133, 10, -4 },
{ 38133, 10, -4 },
{ 431, 10, -2 },
{ 28066, 10, -4 },
{ 38066, 10, -4 },
{ 43236, 10, -4 },
{ 53514, 10, -4 },
{ 53653, 10, -4 },
{ 58826, 10, -4 },
{ -38791, 10, -4 },
{ -16461, 10, -4 },
{ -40726, 10, -4 },
{ -38766, 10, -4 },
{ -41342, 10, -4 },
{ -13686, 10, -4 },
{ -27626, 10, -4 },
{ -35726, 10, -4 },
{ -4173, 10, -4 },
{ -2072, 10, -3 },
{ -4062, 10, -4 },
{ -58826, 10, -4 },
{ 25054, 10, -4 },
{ 24946, 10, -4 },
{ 41146, 10, -4 },
{ 40095, 10, -4 },
{ 56531, 10, -4 },
{ 56753, 10, -4 },
{ 65026, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
10,
10,
13,
15,
16,
17,
20,
20,
21,
22,
22,
23,
23,
24,
26,
27,
28
},
aid2 {
9,
11,
14,
13,
15,
16,
17,
18,
18,
21,
24,
22,
23,
26,
25,
27,
25,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 676, 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 5
},
{
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 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 '00000371E07A38000000000000000000000000000001000000003C60
C1000000000040F15400001E00100800000D2CC1980430CEC2C00600880224D248008208002522
000888818E6CC80E2632C4B5BB867B28E4D011D8E98798D9F39EA8000300001200005000060000
240000000000000000'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-naphthyloxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopen
ta[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-naphthalenyloxy(oxo)methyl]-3a,4,5,9b-tetrahydro-3H-c
yclopenta[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-naphthalen-2-yloxycarbonyl-3a,4,5,9b-tetra
hydro-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-naphthalen-2-yloxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclo
penta[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-naphthalen-2-yloxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclo
penta[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-naphthoxycarbonyl)-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/C24H19NO4/c26-23(27)22-19-7-3-6-18(19)20-13-16(9-
11-21(20)25-22)24(28)29-17-10-8-14-4-1-2-5-15(14)12-17/h1-6,8-13,18-19,22,25H,
7H2,(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ANBUMOGSYDQGMP-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 { 51, 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 "385.13140809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H19NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC2C1C(NC3=C2C=C(C=C3)C(=O)OC4=CC5=CC=CC=C5C=C4)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 "C1C=CC2C1C(NC3=C2C=C(C=C3)C(=O)OC4=CC5=CC=CC=C5C=C4)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 { 756, 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 "385.13140809"
}
},
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
}
}
}