PC-Compounds ::= {
{
id {
id cid 5326812
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
26
},
aid2 {
11,
37,
13,
39,
16,
42,
20,
43,
24,
44,
23,
25,
12,
14,
15,
15,
25,
36,
23,
25,
41,
12,
13,
27,
28,
29,
16,
30,
17,
21,
18,
20,
31,
19,
22,
19,
23,
32,
33,
34,
24,
35,
26,
38,
26,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 20,
below 31,
parity clockwise,
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
},
conformers {
{
x {
{ 43362, 10, -4 },
{ 60682, 10, -4 },
{ 34702, 10, -4 },
{ 34702, 10, -4 },
{ 25381, 10, -4 },
{ 78167, 10, -4 },
{ 95984, 10, -4 },
{ 60682, 10, -4 },
{ 78282, 10, -4 },
{ 87343, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 69343, 10, -4 },
{ 43362, 10, -4 },
{ 52022, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 78282, 10, -4 },
{ 34022, 10, -4 },
{ 87343, 10, -4 },
{ 34022, 10, -4 },
{ 52022, 10, -4 },
{ 66788, 10, -4 },
{ 62803, 10, -4 },
{ 52022, 10, -4 },
{ 37993, 10, -4 },
{ 60682, 10, -4 },
{ 49468, 10, -4 },
{ 45482, 10, -4 },
{ 43154, 10, -4 },
{ 7821, 10, -3 },
{ 37993, 10, -4 },
{ 43154, 10, -4 },
{ 60682, 10, -4 },
{ 28665, 10, -4 },
{ 927, 10, -2 },
{ 29332, 10, -4 },
{ 34702, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -427, 10, -4 },
{ 19573, 10, -4 },
{ 14573, 10, -4 },
{ 34573, 10, -4 },
{ -10186, 10, -4 },
{ -40773, 10, -4 },
{ -10186, 10, -4 },
{ -10427, 10, -4 },
{ -1008, 10, -3 },
{ -25635, 10, -4 },
{ 4573, 10, -4 },
{ -427, 10, -4 },
{ 14573, 10, -4 },
{ -15427, 10, -4 },
{ -15427, 10, -4 },
{ 19573, 10, -4 },
{ -25427, 10, -4 },
{ -25427, 10, -4 },
{ -30427, 10, -4 },
{ 29573, 10, -4 },
{ -1008, 10, -3 },
{ -30774, 10, -4 },
{ -30774, 10, -4 },
{ -15219, 10, -4 },
{ -15219, 10, -4 },
{ -25635, 10, -4 },
{ -1627, 10, -4 },
{ -1504, 10, -4 },
{ 5399, 10, -4 },
{ 20773, 10, -4 },
{ 22673, 10, -4 },
{ -36627, 10, -4 },
{ 28496, 10, -4 },
{ 35399, 10, -4 },
{ -3881, 10, -4 },
{ -3881, 10, -4 },
{ 2673, 10, -4 },
{ -36973, 10, -4 },
{ 25773, 10, -4 },
{ -28756, 10, -4 },
{ -28756, 10, -4 },
{ 17673, 10, -4 },
{ 40773, 10, -4 },
{ -13265, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
16,
17,
17,
18,
18,
21,
22,
24
},
aid2 {
14,
15,
15,
25,
23,
25,
1,
2,
17,
21,
18,
3,
19,
22,
19,
23,
24,
26,
26
}
}
}
}
}
},
charge 1,
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 { 548, 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 7
},
{
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 '00000371E07B38000000000000000000000000000000000000003C58
80000000000000B1F000001E00100800000C1CE19E0631F6F3CC1200A803277274008280292522
2009D8213E6CD88B36FAC2D5938471886FC53BD9D9E7F8D9E39E20000002000200004000000400
040000000000000000'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-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py
rimido[4,5-b]quinolin-10-ium-2,4-dione"
},
{
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-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py
rimido[4,5-b]quinolin-10-ium-2,4-dione"
},
{
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-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetr
ahydroxypentyl]-1H-pyrimido[4,5-b]quinolin-10-ium-2,4-dione"
},
{
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-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py
rimido[4,5-b]quinolin-10-ium-2,4-dione"
},
{
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-oxidanyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl
]-1H-pyrimido[4,5-b]quinolin-10-ium-2,4-dione"
},
{
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-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py
rimido[4,5-b]quinolin-10-ium-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21
)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,2
1,25,26)/p+1/t11-,12+,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YUTUUCYDXGWRNU-XQQFMLRXSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -18, 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 "364.11447492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N3O7+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC2=[N+](C3=C(C=C21)C(=O)NC(=O)N3)CC(C(C(CO)O)O)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 "C1=CC(=CC2=[N+](C3=C(C=C21)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C
@@H](CO)O)O)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 { 163, 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 "364.11447492"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}