PC-Compounds ::= {
{
id {
id cid 68091307
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
17,
17,
17
},
aid2 {
10,
12,
9,
25,
13,
27,
14,
10,
14,
15,
14,
16,
17,
15,
16,
16,
31,
11,
12,
18,
11,
19,
20,
21,
13,
22,
23,
24,
26,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 11,
bottom 12,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 5,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 13,
below 22,
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
},
conformers {
{
x {
{ 36377, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 27147, 10, -4 },
{ 44467, 10, -4 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 49467, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 27147, 10, -4 },
{ 46653, 10, -4 },
{ 38943, 10, -4 },
{ 55658, 10, -4 },
{ 58222, 10, -4 },
{ 33344, 10, -4 },
{ 39162, 10, -4 },
{ 3188, 10, -3 },
{ 61511, 10, -4 },
{ 58497, 10, -4 },
{ 2, 10, 0 },
{ 24047, 10, -4 },
{ 21778, 10, -4 },
{ 30247, 10, -4 },
{ 49837, 10, -4 }
},
y {
{ 13703, 10, -4 },
{ 31304, 10, -4 },
{ 30259, 10, -4 },
{ -2175, 10, -4 },
{ -2175, 10, -4 },
{ -17175, 10, -4 },
{ -17175, 10, -4 },
{ -32175, 10, -4 },
{ 23214, 10, -4 },
{ 7825, 10, -4 },
{ 13703, 10, -4 },
{ 23214, 10, -4 },
{ 31304, 10, -4 },
{ -7175, 10, -4 },
{ -7175, 10, -4 },
{ -22175, 10, -4 },
{ -22175, 10, -4 },
{ 28738, 10, -4 },
{ 5011, 10, -4 },
{ 8334, 10, -4 },
{ 16225, 10, -4 },
{ 22244, 10, -4 },
{ 34022, 10, -4 },
{ 37264, 10, -4 },
{ 30656, 10, -4 },
{ -4075, 10, -4 },
{ 35275, 10, -4 },
{ -16805, 10, -4 },
{ -25275, 10, -4 },
{ -27544, 10, -4 },
{ -35275, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-down
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
10,
12
},
aid2 {
14,
15,
14,
16,
15,
16,
2,
5,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 372, 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 5
},
{
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 3
},
{
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 2
},
{
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 '00000371C073B8000000000000000000000000000001200000002000
00000000000000000000001E00100800000814E180060300034006002800000134000000018000
000100000800008110020088000E40000F0702030000B030020000000000000000000000000000
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 "1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl
]-4-imino-3-methyl-1,3,5-triazin-2-one"
},
{
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 "1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imino
-3-methyl-1,3,5-triazin-2-one"
},
{
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 "1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan
-2-yl]-4-imino-3-methyl-1,3,5-triazin-2-one"
},
{
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 "1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino
-3-methyl-1,3,5-triazin-2-one"
},
{
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 "4-azanylidene-1-[(2R,5R)-5-(hydroxymethyl)-4-oxidanyl-oxol
an-2-yl]-3-methyl-1,3,5-triazin-2-one"
},
{
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 "1-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-4-im
ino-3-methyl-s-triazin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H14N4O4/c1-12-8(10)11-4-13(9(12)16)7-2-5(15)6(3
-14)17-7/h4-7,10,14-15H,2-3H2,1H3/t5?,6-,7-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MELNBRUHOQCFJN-JXBXZBNISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "242.10150494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H14N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "242.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=N)N=CN(C1=O)C2CC(C(O2)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=N)N=CN(C1=O)[C@H]2CC([C@H](O2)CO)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 { 109, 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 "242.10150494"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}