PC-Compounds ::= {
{
id {
id cid 5323583
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
29,
30,
31,
31,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
27,
35,
32,
36,
24,
34,
37,
28,
50,
28,
29,
30,
14,
17,
38,
19,
21,
16,
45,
46,
33,
48,
49,
15,
16,
18,
16,
19,
17,
20,
28,
24,
25,
23,
39,
40,
41,
22,
29,
26,
30,
26,
42,
27,
31,
43,
44,
32,
33,
34,
32,
47,
34,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 15,
lbottom 16,
right 18,
rtop 24,
rbottom 25,
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
},
conformers {
{
x {
{ 129952, 10, -4 },
{ 130029, 10, -4 },
{ 112593, 10, -4 },
{ 25369, 10, -4 },
{ 77876, 10, -4 },
{ 95196, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 77953, 10, -4 },
{ 6029, 10, -3 },
{ 86709, 10, -4 },
{ 25369, 10, -4 },
{ 95312, 10, -4 },
{ 77991, 10, -4 },
{ 95273, 10, -4 },
{ 86671, 10, -4 },
{ 86594, 10, -4 },
{ 103991, 10, -4 },
{ 6935, 10, -3 },
{ 103914, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6935, 10, -3 },
{ 112632, 10, -4 },
{ 10403, 10, -3 },
{ 6029, 10, -3 },
{ 121311, 10, -4 },
{ 86555, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 112709, 10, -4 },
{ 12135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 138632, 10, -4 },
{ 130068, 10, -4 },
{ 25369, 10, -4 },
{ 72571, 10, -4 },
{ 100793, 10, -4 },
{ 109271, 10, -4 },
{ 107035, 10, -4 },
{ 74708, 10, -4 },
{ 98672, 10, -4 },
{ 60218, 10, -4 },
{ 81352, 10, -4 },
{ 9209, 10, -3 },
{ 112733, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 77852, 10, -4 },
{ 141711, 10, -4 },
{ 144013, 10, -4 },
{ 135552, 10, -4 },
{ 136268, 10, -4 },
{ 130092, 10, -4 },
{ 123868, 10, -4 },
{ 31569, 10, -4 },
{ 25369, 10, -4 },
{ 19169, 10, -4 }
},
y {
{ 2779, 10, -4 },
{ 22779, 10, -4 },
{ -7154, 10, -4 },
{ 23221, 10, -4 },
{ -27021, 10, -4 },
{ -27087, 10, -4 },
{ -6779, 10, -4 },
{ 33221, 10, -4 },
{ -7021, 10, -4 },
{ 2874, 10, -4 },
{ 17946, 10, -4 },
{ 3221, 10, -4 },
{ 2912, 10, -4 },
{ 2979, 10, -4 },
{ -7088, 10, -4 },
{ 7946, 10, -4 },
{ -12054, 10, -4 },
{ 7879, 10, -4 },
{ 8012, 10, -4 },
{ -12121, 10, -4 },
{ 8221, 10, -4 },
{ 18221, 10, -4 },
{ 18429, 10, -4 },
{ 2846, 10, -4 },
{ 17879, 10, -4 },
{ 23567, 10, -4 },
{ 7812, 10, -4 },
{ -22054, 10, -4 },
{ 3221, 10, -4 },
{ 23221, 10, -4 },
{ 22845, 10, -4 },
{ 17812, 10, -4 },
{ 8221, 10, -4 },
{ 18221, 10, -4 },
{ 7745, 10, -4 },
{ 32779, 10, -4 },
{ 33221, 10, -4 },
{ -101, 10, -2 },
{ -17478, 10, -4 },
{ -15242, 10, -4 },
{ -6764, 10, -4 },
{ 21549, 10, -4 },
{ 21, 10, -1 },
{ 29767, 10, -4 },
{ 21066, 10, -4 },
{ 21025, 10, -4 },
{ 29045, 10, -4 },
{ 6321, 10, -4 },
{ -2979, 10, -4 },
{ -33221, 10, -4 },
{ 2364, 10, -4 },
{ 10825, 10, -4 },
{ 13127, 10, -4 },
{ 32755, 10, -4 },
{ 38979, 10, -4 },
{ 32802, 10, -4 },
{ 33221, 10, -4 },
{ 39421, 10, -4 },
{ 33221, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
19,
21,
22,
23
},
aid2 {
19,
21,
23,
22,
26,
26
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 131, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BBC000000000000000000000000000000000000002C40
81000000000000818000001E00100800000C0C819E02328892C81600A803A4F24C028288202722
20089821F064D80A64FAC0F4B594318864C001D8F9C7B9CDA09E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-
(4,5-dimethoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolinyl)-
4-(4,5-dimethoxy-6-oxo-1-cyclohexa-2,4-dienylidene)-3-methyl-1H-pyridine-2-car
boxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin
-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-
pyridine-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-
4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-car
boxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)
quinolin-2-yl]-4-(4,5-dimethoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-
3-methyl-1H-pyridine-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-quinolyl)-4
-(6-keto-4,5-dimethoxy-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-ca
rboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)3
0)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5
-8,29H,26-27H2,1-4H3,(H,33,34)/b14-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DLWOTOMWYCRPLK-GXDHUFHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 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 "506.14376367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H22N4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(NC(=C(C1=C2C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C
(=C(C4=O)N)OC)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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(=C(C4=O)N)OC)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 193, 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 "506.14376367"
}
},
count {
heavy-atom 37,
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
}
}
}