PC-Compounds ::= {
{
id {
id cid 5360491
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
34,
36,
37,
37,
39,
39,
39,
40,
40,
40
},
aid2 {
20,
34,
21,
36,
39,
35,
61,
32,
38,
40,
35,
13,
14,
41,
13,
15,
16,
22,
23,
29,
50,
26,
54,
55,
17,
18,
15,
20,
16,
19,
42,
43,
44,
45,
46,
47,
21,
24,
21,
23,
25,
26,
25,
48,
49,
27,
28,
30,
29,
31,
35,
32,
33,
51,
52,
53,
36,
37,
56,
57,
58,
59,
38,
38,
60,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 27,
ltop 26,
lbottom 28,
right 30,
rtop 32,
rbottom 33,
parity same,
type planar
}
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 52049, 10, -4 },
{ 69369, 10, -4 },
{ 104073, 10, -4 },
{ 43394, 10, -4 },
{ 91786, 10, -4 },
{ 103996, 10, -4 },
{ 34792, 10, -4 },
{ 33926, 10, -4 },
{ 33926, 10, -4 },
{ 51888, 10, -4 },
{ 5215, 10, -3 },
{ 7815, 10, -3 },
{ 2809, 10, -3 },
{ 43388, 10, -4 },
{ 43388, 10, -4 },
{ 52049, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 60709, 10, -4 },
{ 52049, 10, -4 },
{ 60709, 10, -4 },
{ 60868, 10, -4 },
{ 6083, 10, -3 },
{ 69809, 10, -4 },
{ 69889, 10, -4 },
{ 69471, 10, -4 },
{ 69432, 10, -4 },
{ 60753, 10, -4 },
{ 52112, 10, -4 },
{ 78073, 10, -4 },
{ 60714, 10, -4 },
{ 86753, 10, -4 },
{ 78035, 10, -4 },
{ 60709, 10, -4 },
{ 43432, 10, -4 },
{ 95394, 10, -4 },
{ 86676, 10, -4 },
{ 95355, 10, -4 },
{ 112714, 10, -4 },
{ 103957, 10, -4 },
{ 32, 10, -1 },
{ 16356, 10, -4 },
{ 14984, 10, -4 },
{ 23644, 10, -4 },
{ 23644, 10, -4 },
{ 14984, 10, -4 },
{ 16356, 10, -4 },
{ 75142, 10, -4 },
{ 7527, 10, -3 },
{ 46793, 10, -4 },
{ 66914, 10, -4 },
{ 6069, 10, -3 },
{ 54514, 10, -4 },
{ 78174, 10, -4 },
{ 8435, 10, -3 },
{ 72653, 10, -4 },
{ 57609, 10, -4 },
{ 66078, 10, -4 },
{ 63809, 10, -4 },
{ 86652, 10, -4 },
{ 38013, 10, -4 },
{ 115835, 10, -4 },
{ 118071, 10, -4 },
{ 109593, 10, -4 },
{ 110157, 10, -4 },
{ 103934, 10, -4 },
{ 97758, 10, -4 }
},
y {
{ -4793, 10, -3 },
{ -3793, 10, -3 },
{ 2293, 10, -3 },
{ 37696, 10, -4 },
{ 14222, 10, -4 },
{ 4293, 10, -3 },
{ 22663, 10, -4 },
{ -35977, 10, -4 },
{ -19882, 10, -4 },
{ -7514, 10, -4 },
{ 1273, 10, -3 },
{ 783, 10, -3 },
{ -2793, 10, -3 },
{ -3293, 10, -3 },
{ -2293, 10, -3 },
{ -1793, 10, -3 },
{ -33807, 10, -4 },
{ -22052, 10, -4 },
{ -2293, 10, -3 },
{ -3793, 10, -3 },
{ -3293, 10, -3 },
{ -2237, 10, -4 },
{ 7763, 10, -4 },
{ -17861, 10, -4 },
{ -7445, 10, -4 },
{ 12796, 10, -4 },
{ 22796, 10, -4 },
{ 27763, 10, -4 },
{ 22729, 10, -4 },
{ 2783, 10, -3 },
{ 37763, 10, -4 },
{ 22863, 10, -4 },
{ 3783, 10, -3 },
{ -5293, 10, -3 },
{ 27696, 10, -4 },
{ 27896, 10, -4 },
{ 42863, 10, -4 },
{ 37896, 10, -4 },
{ 27963, 10, -4 },
{ 5293, 10, -3 },
{ -4187, 10, -3 },
{ -28792, 10, -4 },
{ -37452, 10, -4 },
{ -38823, 10, -4 },
{ -17036, 10, -4 },
{ -18407, 10, -4 },
{ -27068, 10, -4 },
{ -21023, 10, -4 },
{ -4366, 10, -4 },
{ 9609, 10, -4 },
{ 37787, 10, -4 },
{ 43963, 10, -4 },
{ 37739, 10, -4 },
{ 163, 10, -3 },
{ 7854, 10, -4 },
{ 40909, 10, -4 },
{ -58299, 10, -4 },
{ -5603, 10, -3 },
{ -4756, 10, -3 },
{ 49063, 10, -4 },
{ 40775, 10, -4 },
{ 22606, 10, -4 },
{ 31084, 10, -4 },
{ 3332, 10, -3 },
{ 52953, 10, -4 },
{ 5913, 10, -3 },
{ 52906, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
16,
19,
22,
24
},
aid2 {
16,
22,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 146, 10, 1 }
},
{
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 12
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000001000000002C40
81000000000040818000001E00100800000C0C819E02338892C81600A803A4F24C028288202522
20089821F064D88A64FAC0F4B594318864D003D8F9C7B8C9A01E00000000000000000000000000
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 "(4Z)-5-amino-4-(4,5-dimethoxy-6-oxo-cyclohexa-2,4-dien-1-y
lidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-meth
yl-1H-pyridine-2-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 "(4Z)-5-amino-4-(4,5-dimethoxy-6-oxo-1-cyclohexa-2,4-dienyl
idene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-methy
l-1H-pyridine-2-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 "(4Z)-5-amino-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-di
en-1-ylidene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin
-8-yl)-3-methyl-1H-pyridine-2-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 "(4Z)-5-amino-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-yl
idene)-6-(4-methoxy-2,2-dimethyl-5-oxo-3H-imidazo[4,5-h]quinolin-8-yl)-3-methy
l-1H-pyridine-2-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 "(4Z)-5-azanyl-4-(4,5-dimethoxy-6-oxidanylidene-cyclohexa-2
,4-dien-1-ylidene)-6-(4-methoxy-2,2-dimethyl-5-oxidanylidene-3H-imidazo[4,5-h]
quinolin-8-yl)-3-methyl-1H-pyridine-2-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 "(4Z)-5-amino-4-(6-keto-4,5-dimethoxy-cyclohexa-2,4-dien-1-
ylidene)-6-(5-keto-4-methoxy-2,2-dimethyl-3H-imidazo[4,5-h]quinolin-8-yl)-3-me
thyl-1H-pyridine-2-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/C28H27N5O7/c1-11-16(12-8-10-15(38-4)25(39-5)23(12
)34)17(29)20(31-18(11)27(36)37)14-9-7-13-19(30-14)21-22(26(40-6)24(13)35)33-28
(2,3)32-21/h7-10,31,33H,29H2,1-6H3,(H,36,37)/b16-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OZNZMGWKQNQBII-VBKFSLOCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "545.19104822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H27N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(NC(=C(C1=C2C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C
(=C5C4=NC(N5)(C)C)OC)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 "CC\1=C(NC(=C(/C1=C\2/C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(
=O)C(=C5C4=NC(N5)(C)C)OC)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 { 175, 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 "545.19104822"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}