PC-Compounds ::= {
{
id {
id cid 493570
},
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
},
element {
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,
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,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
11,
37,
13,
38,
14,
39,
20,
47,
24,
27,
12,
15,
16,
17,
19,
16,
27,
24,
27,
46,
12,
13,
28,
29,
30,
14,
31,
20,
32,
17,
18,
19,
22,
21,
33,
24,
34,
35,
23,
25,
23,
36,
26,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 20,
below 32,
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,
45,
46,
47
},
conformers {
{
x {
{ 37981, 10, -4 },
{ 55301, 10, -4 },
{ 2932, 10, -3 },
{ 2932, 10, -3 },
{ 72785, 10, -4 },
{ 90602, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 72901, 10, -4 },
{ 81962, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 37981, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 37981, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 72901, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81962, 10, -4 },
{ 46641, 10, -4 },
{ 61407, 10, -4 },
{ 57422, 10, -4 },
{ 46641, 10, -4 },
{ 37981, 10, -4 },
{ 37773, 10, -4 },
{ 44087, 10, -4 },
{ 40101, 10, -4 },
{ 37773, 10, -4 },
{ 32611, 10, -4 },
{ 55301, 10, -4 },
{ 23951, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 87319, 10, -4 },
{ 2932, 10, -3 }
},
y {
{ -427, 10, -4 },
{ 19573, 10, -4 },
{ 14573, 10, -4 },
{ 34573, 10, -4 },
{ -40773, 10, -4 },
{ -10186, 10, -4 },
{ -10427, 10, -4 },
{ -30427, 10, -4 },
{ -1008, 10, -3 },
{ -25635, 10, -4 },
{ 4573, 10, -4 },
{ -427, 10, -4 },
{ 14573, 10, -4 },
{ 19573, 10, -4 },
{ -15427, 10, -4 },
{ -15427, 10, -4 },
{ -25427, 10, -4 },
{ -1008, 10, -3 },
{ -25427, 10, -4 },
{ 29573, 10, -4 },
{ -15219, 10, -4 },
{ -30774, 10, -4 },
{ -25635, 10, -4 },
{ -30774, 10, -4 },
{ -10186, 10, -4 },
{ -30668, 10, -4 },
{ -15219, 10, -4 },
{ -1627, 10, -4 },
{ -1504, 10, -4 },
{ 5399, 10, -4 },
{ 20773, 10, -4 },
{ 13373, 10, -4 },
{ -3881, 10, -4 },
{ 28496, 10, -4 },
{ 35399, 10, -4 },
{ -36973, 10, -4 },
{ 2673, 10, -4 },
{ 25773, 10, -4 },
{ 17673, 10, -4 },
{ -4828, 10, -4 },
{ -7065, 10, -4 },
{ -15543, 10, -4 },
{ -25311, 10, -4 },
{ -33789, 10, -4 },
{ -36026, 10, -4 },
{ -28756, 10, -4 },
{ 40773, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
14,
15,
15,
17,
18,
19,
21,
22
},
aid2 {
15,
16,
17,
19,
16,
27,
24,
27,
1,
2,
3,
17,
18,
22,
21,
24,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 68, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000000000000003040
80000000000000810000001E00100800000C1CE1980633C083C00200A803277274008200012102
000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000
200040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]ben
zo[g]pteridine-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 "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]ben
zo[g]pteridine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-t
etrahydroxypentyl]benzo[g]pteridine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]ben
zo[g]pteridine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pent
yl]benzo[g]pteridine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]ben
zo[g]pteridine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)1
2(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,
20,26,27)/t11-,12+,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AUNGANRZJHBGPY-SCRDCRAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.13828437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@
H](CO)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 "2021.10.14"
},
value fval { 155, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.13828437"
}
},
count {
heavy-atom 27,
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
}
}
}