PC-Compounds ::= {
{
id {
id cid 44257
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
15
},
aid2 {
10,
28,
12,
30,
16,
9,
13,
22,
11,
14,
24,
14,
17,
29,
16,
17,
17,
31,
32,
10,
11,
18,
12,
19,
20,
21,
15,
23,
14,
16,
25,
26,
27
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 12,
bottom 9,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 15,
bottom 10,
below 23,
parity counterclockwise,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77494, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 7761, 10, -3 },
{ 86671, 10, -4 },
{ 95312, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 7761, 10, -3 },
{ 86671, 10, -4 },
{ 58711, 10, -4 },
{ 48059, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 3732, 10, -3 },
{ 77538, 10, -4 },
{ 2, 10, 0 },
{ 100693, 10, -4 },
{ 95288, 10, -4 }
},
y {
{ -16723, 10, -4 },
{ -6723, 10, -4 },
{ -17069, 10, -4 },
{ -6723, 10, -4 },
{ 13277, 10, -4 },
{ 13624, 10, -4 },
{ -1931, 10, -4 },
{ 13518, 10, -4 },
{ -1723, 10, -4 },
{ -6723, 10, -4 },
{ 8277, 10, -4 },
{ -1723, 10, -4 },
{ -1723, 10, -4 },
{ 8277, 10, -4 },
{ 8277, 10, -4 },
{ -707, 10, -3 },
{ 8485, 10, -4 },
{ 2527, 10, -4 },
{ -9823, 10, -4 },
{ 14103, 10, -4 },
{ 72, 10, -2 },
{ -12923, 10, -4 },
{ -7923, 10, -4 },
{ 19477, 10, -4 },
{ 8277, 10, -4 },
{ 14477, 10, -4 },
{ 8277, 10, -4 },
{ -19823, 10, -4 },
{ 19823, 10, -4 },
{ -3623, 10, -4 },
{ 10439, 10, -4 },
{ 19718, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
12,
13,
13
},
aid2 {
14,
17,
16,
17,
18,
1,
2,
14,
16
}
}
}
}
}
},
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 { 405, 10, 0 }
},
{
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 5
},
{
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 6
},
{
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 2
},
{
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 '00000371C073B0000000000000000000000000000000000000002040
00000000000000800000001E0010080000083CE18006030002C00200A800055074008000010000
000100808800408350020080201440000E10029100403000000000000000000000000000000000
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 "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetra
hydro-1H-pteridin-4-one"
},
{
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 "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetra
hydro-1H-pteridin-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxy
propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetra
hydro-1H-pteridin-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R)-2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-
tetrahydro-1H-pteridin-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetra
hydro-1H-pteridin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(
10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FNKQXYHWGSIFBK-RPDRRWSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -19, 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 "241.11748936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H15N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "241.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)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 { 132, 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 "241.11748936"
}
},
count {
heavy-atom 17,
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
}
}
}